Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7200. 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 22-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ak8916\Desktop\College\Year 2\3rdyearlab\ak8916_borazi ne_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 Frequency Test ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.11992 -2.41626 0. H 2.35416 -1.20778 -0.00001 H 2.03258 1.31199 0.00002 H -0.1311 2.64265 0.00002 H -2.1525 1.10428 -0.00002 H -2.22305 -1.43488 0.00003 B 1.29099 -0.6623 -0.00002 B -1.21907 -0.78688 0.00001 B -0.07192 1.44918 0. N 0.06985 -1.40774 0. N 1.18422 0.76436 0.00001 N -1.25407 0.64339 -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 0.119917 -2.416255 -0.000001 2 1 0 2.354161 -1.207778 -0.000007 3 1 0 2.032575 1.311989 0.000018 4 1 0 -0.131101 2.642646 0.000015 5 1 0 -2.152499 1.104280 -0.000015 6 1 0 -2.223046 -1.434875 0.000032 7 5 0 1.290991 -0.662304 -0.000015 8 5 0 -1.219071 -0.786876 0.000012 9 5 0 -0.071920 1.449176 -0.000002 10 7 0 0.069848 -1.407744 0.000000 11 7 0 1.184223 0.764360 0.000010 12 7 0 -1.254072 0.643387 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540130 0.000000 3 H 4.190234 2.540205 0.000000 4 H 5.065125 4.582826 2.540107 0.000000 5 H 4.190232 5.065135 4.190225 2.540201 0.000000 6 H 2.540193 4.582837 5.065133 4.582839 2.540135 7 B 2.108971 1.194936 2.108976 3.597922 3.870199 8 B 2.108972 3.597936 3.870198 3.597958 2.108971 9 B 3.870188 3.597954 2.108962 1.194936 2.108972 10 N 1.009753 2.293049 3.353989 4.055372 3.353966 11 N 3.353962 2.293051 1.009752 2.293041 3.353992 12 N 3.353991 4.055386 3.353964 2.293055 1.009749 6 7 8 9 10 6 H 0.000000 7 B 3.597961 0.000000 8 B 1.194935 2.513151 0.000000 9 B 3.597929 2.513140 2.513142 0.000000 10 N 2.293055 1.430689 1.430660 2.860435 0.000000 11 N 4.055381 1.430654 2.860447 1.430688 2.441284 12 N 2.293051 2.860450 1.430691 1.430657 2.441291 11 12 11 N 0.000000 12 N 2.441294 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 0.125814 -2.415955 -0.000001 2 1 0 2.357102 -1.202029 -0.000007 3 1 0 2.029367 1.316946 0.000018 4 1 0 -0.137551 2.642318 0.000015 5 1 0 -2.155188 1.099023 -0.000015 6 1 0 -2.219537 -1.440297 0.000032 7 5 0 1.292604 -0.659151 -0.000015 8 5 0 -1.217147 -0.789849 0.000012 9 5 0 -0.075457 1.448996 -0.000002 10 7 0 0.073284 -1.407570 0.000000 11 7 0 1.182354 0.767248 0.000010 12 7 0 -1.255639 0.640324 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684271 5.2683903 2.6342043 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 197.7427631851 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684596725 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 2.78D+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 4.88D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 2.92D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.89D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.81D-05. 28 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.97D-14 4.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 211 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 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 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43399 -0.43197 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 -- 0.12496 0.16903 0.19642 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28703 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45497 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76395 0.79018 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88496 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31034 1.42168 Alpha virt. eigenvalues -- 1.42173 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93278 1.98904 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02027 4.16617 4.16619 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00012 0.00018 0.00004 -0.00021 -0.00009 2 2S 0.00022 -0.00038 -0.00011 0.00029 -0.00026 3 3PX -0.00001 0.00000 0.00000 0.00018 -0.00033 4 3PY 0.00007 -0.00007 0.00001 0.00026 -0.00011 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00001 0.00000 -0.00078 0.00033 7 2S 0.00001 0.00005 0.00004 0.00369 0.00162 8 3PX 0.00000 0.00002 0.00000 -0.00004 0.00015 9 3PY -0.00001 -0.00001 0.00000 0.00003 -0.00004 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00017 0.00014 0.00003 -0.00020 -0.00008 12 2S -0.00032 -0.00030 -0.00011 0.00035 0.00001 13 3PX 0.00008 0.00004 -0.00001 -0.00015 -0.00032 14 3PY 0.00005 0.00003 -0.00001 -0.00028 0.00041 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.00001 0.00001 -0.00050 -0.00063 17 2S 0.00001 0.00004 0.00004 0.00386 0.00104 18 3PX -0.00001 -0.00001 0.00000 0.00003 -0.00005 19 3PY 0.00001 0.00001 0.00002 0.00004 -0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00001 0.00022 -0.00022 -0.00005 22 2S -0.00001 -0.00003 -0.00045 0.00007 0.00049 23 3PX 0.00000 0.00003 -0.00008 0.00014 0.00034 24 3PY -0.00001 -0.00002 0.00004 -0.00003 0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00001 0.00001 -0.00042 -0.00029 27 2S 0.00000 0.00004 0.00004 0.00391 0.00125 28 3PX 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 29 3PY 0.00000 0.00000 -0.00001 -0.00005 0.00008 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.82490 -0.53719 32 2S 0.00003 0.00024 0.00006 0.04709 -0.03055 33 2PX 0.00018 -0.00032 -0.00007 -0.00177 0.00061 34 2PY 0.00045 0.00009 0.00003 0.00089 -0.00035 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00010 -0.00071 -0.00002 -0.00778 0.00719 37 3PX -0.00014 0.00017 -0.00005 -0.00377 -0.00408 38 3PY -0.00033 -0.00003 0.00003 0.00185 0.00173 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00014 0.00015 0.00002 -0.00699 0.00520 41 4YY 0.00020 0.00023 0.00004 -0.00700 0.00489 42 4ZZ -0.00001 -0.00008 -0.00001 -0.00848 0.00557 43 4XY -0.00012 0.00012 0.00001 -0.00007 -0.00050 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00001 0.00001 0.33807 0.30744 47 2S -0.00008 0.00013 0.00019 0.01937 0.01755 48 2PX -0.00021 0.00032 0.00005 0.00096 0.00066 49 2PY 0.00010 -0.00017 0.00040 0.00066 0.00031 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00037 -0.00029 -0.00054 -0.00193 -0.00297 52 3PX 0.00019 -0.00015 0.00003 0.00487 0.00160 53 3PY -0.00005 0.00019 -0.00025 0.00347 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00014 0.00019 0.00000 -0.00236 -0.00295 56 4YY -0.00003 -0.00001 0.00030 -0.00279 -0.00230 57 4ZZ 0.00004 -0.00003 -0.00006 -0.00345 -0.00316 58 4XY 0.00009 -0.00012 -0.00003 0.00027 0.00017 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00001 0.00001 0.43711 0.77620 62 2S 0.00012 0.00010 0.00019 0.02501 0.04424 63 2PX 0.00029 0.00026 -0.00029 0.00003 0.00014 64 2PY -0.00015 -0.00012 -0.00028 -0.00133 -0.00150 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00044 -0.00017 -0.00054 -0.00312 -0.00861 67 3PX -0.00022 -0.00019 0.00022 -0.00003 0.00054 68 3PY 0.00012 -0.00002 0.00012 -0.00563 0.00040 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00018 0.00011 0.00022 -0.00371 -0.00666 71 4YY 0.00003 0.00002 0.00008 -0.00324 -0.00709 72 4ZZ -0.00005 -0.00002 -0.00006 -0.00447 -0.00801 73 4XY -0.00012 -0.00011 0.00016 -0.00018 0.00029 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 -0.59626 0.78753 0.09753 -0.00010 0.00018 77 2S -0.02089 0.02766 0.00348 0.00089 0.00042 78 2PX -0.00002 0.00002 0.00000 0.00007 -0.00016 79 2PY 0.00028 -0.00035 -0.00003 0.00037 0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00272 0.00347 0.00035 -0.00783 -0.00359 82 3PX -0.00001 -0.00001 0.00002 -0.00086 0.00196 83 3PY -0.00010 -0.00002 -0.00011 -0.00472 -0.00089 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00519 -0.00687 -0.00087 0.00035 0.00032 86 4YY 0.00500 -0.00668 -0.00088 0.00001 0.00035 87 4ZZ 0.00510 -0.00670 -0.00080 0.00062 0.00017 88 4XY -0.00001 -0.00003 0.00002 0.00014 -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 0.79338 0.58912 0.09342 -0.00014 0.00002 92 2S 0.02781 0.02071 0.00334 0.00087 0.00033 93 2PX 0.00031 0.00022 0.00003 -0.00028 -0.00022 94 2PY 0.00020 0.00014 0.00002 -0.00027 0.00016 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00358 0.00257 0.00033 -0.00768 -0.00290 97 3PX -0.00007 0.00003 0.00010 0.00352 0.00283 98 3PY -0.00006 0.00004 0.00005 0.00333 -0.00171 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00675 -0.00504 -0.00086 -0.00002 0.00037 101 4YY -0.00683 -0.00512 -0.00082 0.00029 -0.00011 102 4ZZ -0.00678 -0.00500 -0.00077 0.00063 0.00020 103 4XY 0.00013 0.00006 0.00000 -0.00017 -0.00017 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 -0.01623 -0.13406 0.98336 0.00003 -0.00027 107 2S -0.00056 -0.00463 0.03452 0.00096 0.00018 108 2PX 0.00001 0.00007 -0.00040 0.00028 0.00025 109 2PY -0.00001 -0.00003 0.00020 -0.00012 -0.00003 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00009 -0.00071 0.00436 -0.00839 -0.00167 112 3PX -0.00003 -0.00013 0.00001 -0.00393 -0.00250 113 3PY -0.00001 0.00007 0.00000 0.00175 0.00008 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00011 0.00108 -0.00838 0.00030 -0.00025 116 4YY 0.00016 0.00112 -0.00852 0.00040 -0.00022 117 4ZZ 0.00014 0.00118 -0.00838 0.00060 0.00025 118 4XY -0.00001 0.00004 -0.00012 0.00013 0.00022 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 -0.00002 0.07131 -0.10140 -0.08907 -0.15888 2 2S 0.00036 0.00672 -0.02111 -0.01854 -0.08546 3 3PX -0.00041 -0.00049 0.00069 0.00057 0.00043 4 3PY 0.00018 0.00943 -0.01292 -0.01135 -0.00833 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00006 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0.00512 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20149 23 3PX 0.01257 24 3PY 0.00771 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55189 28 3PX 0.00373 29 3PY 0.00182 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63648 34 2PY 0.60929 35 2PZ 0.25163 36 3S 0.24549 37 3PX 0.10263 38 3PY 0.05578 39 3PZ 0.16727 40 4XX 0.02547 41 4YY 0.02934 42 4ZZ -0.02133 43 4XY 0.03020 44 4XZ 0.00773 45 4YZ 0.01408 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.63233 49 2PY 0.61345 50 2PZ 0.25164 51 3S 0.24546 52 3PX 0.09543 53 3PY 0.06293 54 3PZ 0.16725 55 4XX 0.02646 56 4YY 0.02915 57 4ZZ -0.02133 58 4XY 0.02941 59 4XZ 0.00870 60 4YZ 0.01311 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.59984 64 2PY 0.64592 65 2PZ 0.25162 66 3S 0.24552 67 3PX 0.03954 68 3PY 0.11887 69 3PZ 0.16732 70 4XX 0.02928 71 4YY 0.02271 72 4ZZ -0.02133 73 4XY 0.03302 74 4XZ 0.01628 75 4YZ 0.00552 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.88722 79 2PY 0.80697 80 2PZ 0.86380 81 3S 0.79862 82 3PX 0.33535 83 3PY 0.35002 84 3PZ 0.68628 85 4XX -0.00298 86 4YY -0.00374 87 4ZZ -0.01870 88 4XY 0.00308 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.83066 94 2PY 0.86353 95 2PZ 0.86380 96 3S 0.79865 97 3PX 0.34572 98 3PY 0.33968 99 3PZ 0.68628 100 4XX -0.00561 101 4YY -0.00529 102 4ZZ -0.01870 103 4XY 0.00726 104 4XZ 0.00073 105 4YZ 0.00096 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.82341 109 2PY 0.87078 110 2PZ 0.86381 111 3S 0.79866 112 3PX 0.34698 113 3PY 0.33838 114 3PZ 0.68627 115 4XX -0.00522 116 4YY -0.00477 117 4ZZ -0.01870 118 4XY 0.00635 119 4XZ 0.00067 120 4YZ 0.00101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455295 -0.003444 -0.000107 0.000008 -0.000108 -0.003446 2 H -0.003444 0.779575 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455274 -0.003446 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003446 0.779560 -0.003444 -0.000098 5 H -0.000108 0.000008 -0.000107 -0.003444 0.455309 -0.003444 6 H -0.003446 -0.000098 0.000008 -0.000098 -0.003444 0.779573 7 B -0.030044 0.383118 -0.030038 0.002907 0.000833 0.002908 8 B -0.030040 0.002907 0.000832 0.002906 -0.030035 0.383124 9 B 0.000833 0.002906 -0.030038 0.383128 -0.030049 0.002907 10 N 0.356180 -0.037324 0.002242 -0.000062 0.002241 -0.037323 11 N 0.002241 -0.037319 0.356191 -0.037325 0.002242 -0.000062 12 N 0.002242 -0.000062 0.002243 -0.037324 0.356177 -0.037331 7 8 9 10 11 12 1 H -0.030044 -0.030040 0.000833 0.356180 0.002241 0.002242 2 H 0.383118 0.002907 0.002906 -0.037324 -0.037319 -0.000062 3 H -0.030038 0.000832 -0.030038 0.002242 0.356191 0.002243 4 H 0.002907 0.002906 0.383128 -0.000062 -0.037325 -0.037324 5 H 0.000833 -0.030035 -0.030049 0.002241 0.002242 0.356177 6 H 0.002908 0.383124 0.002907 -0.037323 -0.000062 -0.037331 7 B 3.477667 -0.009038 -0.009031 0.460172 0.460185 -0.017047 8 B -0.009038 3.477598 -0.009039 0.460206 -0.017027 0.460130 9 B -0.009031 -0.009039 3.477712 -0.017045 0.460187 0.460190 10 N 0.460172 0.460206 -0.017045 6.335027 -0.026647 -0.026605 11 N 0.460185 -0.017027 0.460187 -0.026647 6.335070 -0.026641 12 N -0.017047 0.460130 0.460190 -0.026605 -0.026641 6.335107 Mulliken charges: 1 1 H 0.250390 2 H -0.086724 3 H 0.250392 4 H -0.086711 5 H 0.250378 6 H -0.086717 7 B 0.307410 8 B 0.307476 9 B 0.307340 10 N -0.471062 11 N -0.471094 12 N -0.471079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220686 8 B 0.220758 9 B 0.220629 10 N -0.220671 11 N -0.220702 12 N -0.220701 APT charges: 1 1 H 0.188909 2 H -0.206387 3 H 0.188873 4 H -0.206364 5 H 0.188838 6 H -0.206411 7 B 0.837898 8 B 0.838062 9 B 0.837979 10 N -0.820578 11 N -0.820231 12 N -0.820587 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631510 8 B 0.631651 9 B 0.631615 10 N -0.631670 11 N -0.631358 12 N -0.631749 Electronic spatial extent (au): = 476.2633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2430 YY= -33.2434 ZZ= -36.8217 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1930 YY= 1.1926 ZZ= -2.3856 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2375 YYY= -14.2170 ZZZ= 0.0000 XYY= 2.2374 XXY= 14.2165 XXZ= 0.0000 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8715 YYYY= -303.8710 ZZZZ= -36.6056 XXXY= 0.0016 XXXZ= 0.0009 YYYX= 0.0011 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -101.2904 XXZZ= -61.7555 YYZZ= -61.7561 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0002 N-N= 1.977427631851D+02 E-N=-9.594877688095D+02 KE= 2.403795297403D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315470 21.954831 2 O -14.315468 21.954797 3 O -14.315458 21.954800 4 O -6.746802 10.796419 5 O -6.746794 10.795101 6 O -6.746791 10.794984 7 O -0.888514 1.824980 8 O -0.835121 1.979206 9 O -0.835116 1.979201 10 O -0.551318 1.276445 11 O -0.524546 1.473061 12 O -0.524543 1.473060 13 O -0.433999 1.481263 14 O -0.433993 1.481283 15 O -0.431975 1.596570 16 O -0.386488 0.902872 17 O -0.361296 1.143121 18 O -0.319949 1.188445 19 O -0.319946 1.188441 20 O -0.275906 1.475430 21 O -0.275901 1.475458 22 V 0.024215 1.052934 23 V 0.024218 1.052957 24 V 0.089516 1.039933 25 V 0.118239 1.085627 26 V 0.118241 1.085620 27 V 0.124963 1.392481 28 V 0.169026 1.091969 29 V 0.196422 1.111777 30 V 0.196433 1.111787 31 V 0.242522 0.752740 32 V 0.271818 1.069780 33 V 0.271825 1.069781 34 V 0.287026 1.027202 35 V 0.345602 1.607671 36 V 0.345628 1.607964 37 V 0.421068 1.588708 38 V 0.454973 1.253644 39 V 0.454974 1.253646 40 V 0.479094 1.517054 41 V 0.479133 1.517000 42 V 0.500836 1.391384 43 V 0.553019 2.133067 44 V 0.553040 2.133008 45 V 0.636758 3.007625 46 V 0.670099 2.913796 47 V 0.763868 2.073384 48 V 0.763945 2.073264 49 V 0.790181 2.857775 50 V 0.790193 2.857744 51 V 0.838013 2.552402 52 V 0.838018 2.552417 53 V 0.874260 1.928996 54 V 0.880273 2.876423 55 V 0.884956 2.844560 56 V 0.889106 2.602056 57 V 0.889108 2.602029 58 V 1.020899 2.261556 59 V 1.072190 2.407026 60 V 1.072207 2.407052 61 V 1.093472 2.039153 62 V 1.110817 2.632486 63 V 1.129033 2.032559 64 V 1.209572 2.101112 65 V 1.209579 2.101115 66 V 1.247109 2.313059 67 V 1.247129 2.313121 68 V 1.308548 2.291381 69 V 1.308549 2.291378 70 V 1.310335 2.176781 71 V 1.421685 2.745381 72 V 1.421726 2.745434 73 V 1.498518 2.514552 74 V 1.662683 3.325413 75 V 1.744709 3.159485 76 V 1.744719 3.159564 77 V 1.802628 3.023668 78 V 1.802650 3.023554 79 V 1.847947 2.817962 80 V 1.847950 2.817956 81 V 1.913975 2.886398 82 V 1.932764 3.310362 83 V 1.932778 3.310376 84 V 1.989040 3.270325 85 V 2.148711 3.311193 86 V 2.148712 3.311192 87 V 2.299214 3.603814 88 V 2.325156 3.124081 89 V 2.330682 3.547963 90 V 2.330693 3.547963 91 V 2.347313 3.141236 92 V 2.347314 3.141236 93 V 2.356553 3.796365 94 V 2.376924 3.711596 95 V 2.376928 3.711585 96 V 2.441119 3.419805 97 V 2.472437 3.627343 98 V 2.496157 3.784022 99 V 2.496173 3.783973 100 V 2.598340 3.553878 101 V 2.598348 3.553885 102 V 2.711185 4.140351 103 V 2.711190 4.140390 104 V 2.735242 3.729287 105 V 2.900513 4.501311 106 V 2.900517 4.501336 107 V 2.901290 4.661267 108 V 3.113252 4.563979 109 V 3.148195 4.609143 110 V 3.148198 4.609157 111 V 3.152352 5.005679 112 V 3.442156 5.692235 113 V 3.442169 5.692331 114 V 3.565709 6.696992 115 V 3.629109 7.638159 116 V 3.629126 7.638112 117 V 4.020268 7.867385 118 V 4.166167 9.795229 119 V 4.166186 9.795189 120 V 4.312998 8.870699 Total kinetic energy from orbitals= 2.403795297403D+02 Exact polarizability: 62.447 0.001 62.445 0.000 0.000 27.640 Approx polarizability: 84.829 0.000 84.827 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine Frequency Test 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) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00035 2.51220 4 H 1 py Ryd( 2p) 0.00053 3.09117 5 H 1 pz Ryd( 2p) 0.00039 2.26809 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73746 8 H 2 px Ryd( 2p) 0.00033 2.84688 9 H 2 py Ryd( 2p) 0.00009 2.51584 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00048 2.92024 14 H 3 py Ryd( 2p) 0.00040 2.68314 15 H 3 pz Ryd( 2p) 0.00039 2.26809 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00001 2.40101 19 H 4 py Ryd( 2p) 0.00042 2.96172 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56574 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00050 2.97263 24 H 5 py Ryd( 2p) 0.00039 2.63076 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73748 28 H 6 px Ryd( 2p) 0.00030 2.79620 29 H 6 py Ryd( 2p) 0.00013 2.56653 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62939 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77025 34 B 7 S Ryd( 4S) 0.00018 3.14025 35 B 7 px Val( 2p) 0.70208 0.19796 36 B 7 px Ryd( 3p) 0.00358 0.58618 37 B 7 py Val( 2p) 0.53701 0.19325 38 B 7 py Ryd( 3p) 0.00453 0.48485 39 B 7 pz Val( 2p) 0.37016 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00155 2.17869 42 B 7 dxz Ryd( 3d) 0.00069 1.52277 43 B 7 dyz Ryd( 3d) 0.00105 1.56491 44 B 7 dx2y2 Ryd( 3d) 0.00172 2.10808 45 B 7 dz2 Ryd( 3d) 0.00050 1.90434 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77011 49 B 8 S Ryd( 4S) 0.00018 3.14041 50 B 8 px Val( 2p) 0.67682 0.19724 51 B 8 px Ryd( 3p) 0.00373 0.57070 52 B 8 py Val( 2p) 0.56228 0.19397 53 B 8 py Ryd( 3p) 0.00438 0.50041 54 B 8 pz Val( 2p) 0.37015 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44326 56 B 8 dxy Ryd( 3d) 0.00145 2.21938 57 B 8 dxz Ryd( 3d) 0.00075 1.52923 58 B 8 dyz Ryd( 3d) 0.00099 1.55844 59 B 8 dx2y2 Ryd( 3d) 0.00182 2.06739 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77016 64 B 9 S Ryd( 4S) 0.00018 3.14032 65 B 9 px Val( 2p) 0.47974 0.19161 66 B 9 px Ryd( 3p) 0.00485 0.44968 67 B 9 py Val( 2p) 0.75935 0.19960 68 B 9 py Ryd( 3p) 0.00325 0.62130 69 B 9 pz Val( 2p) 0.37018 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44319 71 B 9 dxy Ryd( 3d) 0.00190 2.03209 72 B 9 dxz Ryd( 3d) 0.00117 1.57952 73 B 9 dyz Ryd( 3d) 0.00057 1.50816 74 B 9 dx2y2 Ryd( 3d) 0.00137 2.25469 75 B 9 dz2 Ryd( 3d) 0.00050 1.90431 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38326 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59076 79 N 10 S Ryd( 4S) 0.00002 3.78949 80 N 10 px Val( 2p) 1.60141 -0.28150 81 N 10 px Ryd( 3p) 0.00094 1.15486 82 N 10 py Val( 2p) 1.48650 -0.22349 83 N 10 py Ryd( 3p) 0.00237 1.28071 84 N 10 pz Val( 2p) 1.62704 -0.22313 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00015 2.54364 87 N 10 dxz Ryd( 3d) 0.00004 1.98320 88 N 10 dyz Ryd( 3d) 0.00007 1.94407 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.72943 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 1.59078 94 N 11 S Ryd( 4S) 0.00002 3.78943 95 N 11 px Val( 2p) 1.52043 -0.24062 96 N 11 px Ryd( 3p) 0.00195 1.24349 97 N 11 py Val( 2p) 1.56749 -0.26438 98 N 11 py Ryd( 3p) 0.00137 1.19201 99 N 11 pz Val( 2p) 1.62704 -0.22313 100 N 11 pz Ryd( 3p) 0.00005 0.82005 101 N 11 dxy Ryd( 3d) 0.00035 2.69999 102 N 11 dxz Ryd( 3d) 0.00006 1.95561 103 N 11 dyz Ryd( 3d) 0.00005 1.97166 104 N 11 dx2y2 Ryd( 3d) 0.00018 2.57309 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59068 109 N 12 S Ryd( 4S) 0.00002 3.78953 110 N 12 px Val( 2p) 1.51003 -0.23536 111 N 12 px Ryd( 3p) 0.00208 1.25492 112 N 12 py Val( 2p) 1.57787 -0.26961 113 N 12 py Ryd( 3p) 0.00124 1.18061 114 N 12 pz Val( 2p) 1.62705 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00031 2.66599 117 N 12 dxz Ryd( 3d) 0.00006 1.95210 118 N 12 dyz Ryd( 3d) 0.00005 1.97518 119 N 12 dx2y2 Ryd( 3d) 0.00023 2.60710 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43199 0.00000 0.56573 0.00228 0.56801 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56574 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 B 7 0.74698 1.99917 2.23864 0.01520 4.25302 B 8 0.74697 1.99917 2.23865 0.01520 4.25303 B 9 0.74695 1.99917 2.23867 0.01520 4.25305 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10242 1.99943 6.09822 0.00478 8.10242 N 12 -1.10240 1.99943 6.09820 0.00478 8.10240 ======================================================================= * 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( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) 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 40.69825 1.30175 6 12 0 3 3 3 0.03 2(2) 1.90 40.69825 1.30175 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 10 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0015 -0.0295 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 -0.0457 -0.0007 0.8771 0.0130 0.0000 0.0000 0.0013 0.0000 0.0000 0.0121 0.0119 2. (1.98670) BD ( 1) H 2 - B 7 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0171 0.0087 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 0.7036 -0.0240 -0.3588 0.0122 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0139 -0.0098 3. (1.98495) BD ( 1) H 3 - N 11 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0248 -0.0161 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 0.7367 0.0109 0.4781 0.0071 0.0000 0.0000 0.0111 0.0000 0.0000 0.0050 -0.0119 4. (1.98670) BD ( 1) H 4 - B 9 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0010 -0.0192 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 -0.0411 0.0014 0.7888 -0.0269 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0235 -0.0098 5. (1.98495) BD ( 1) H 5 - N 12 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0263 0.0134 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 0.7824 0.0116 -0.3990 -0.0059 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0071 0.0119 6. (1.98670) BD ( 1) H 6 - B 8 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0161 0.0104 0.0000 ( 45.97%) 0.6780* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6626 0.0226 -0.4300 0.0146 0.0000 0.0000 0.0216 0.0000 0.0000 0.0096 -0.0098 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 -0.7046 -0.0184 -0.4305 -0.0548 0.0000 0.0000 0.0387 0.0000 0.0000 0.0235 -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 0.6886 0.0007 0.3742 -0.0159 0.0000 0.0000 0.0061 0.0000 0.0000 0.0038 -0.0085 8. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0653 -0.0335 -0.8231 -0.0471 0.0000 0.0000 0.0103 0.0000 0.0000 0.0440 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 -0.1015 -0.0133 0.7770 -0.0088 0.0000 0.0000 0.0017 0.0000 0.0000 0.0070 0.0085 9. (1.82090) BD ( 2) B 7 - N 11 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0127 0.0601 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 -0.0036 -0.0029 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 -0.7454 -0.0240 0.3550 0.0526 0.0000 0.0000 0.0330 0.0000 0.0000 -0.0309 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 0.7237 -0.0009 -0.3006 0.0159 0.0000 0.0000 0.0052 0.0000 0.0000 -0.0050 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 0.0584 -0.0190 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 -0.0007 0.0046 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0205 0.0382 -0.8254 -0.0434 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0452 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 0.0202 0.0141 0.7834 -0.0073 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0072 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 -0.7251 -0.0567 0.3949 -0.0114 0.0000 0.0000 0.0396 0.0000 0.0000 -0.0217 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 0.6683 -0.0134 -0.4092 -0.0086 0.0000 0.0000 0.0063 0.0000 0.0000 -0.0034 0.0085 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6801 -0.0576 -0.4681 0.0055 0.0000 0.0000 0.0433 0.0000 0.0000 0.0131 -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 0.6222 -0.0142 0.4764 0.0071 0.0000 0.0000 0.0069 0.0000 0.0000 0.0020 -0.0085 15. (1.82092) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0457 -0.0411 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 0.0043 -0.0016 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 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 0.0000 0.0000 0.0002 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0062 -0.1194 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9986 0.0520 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.94( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0310 -0.0158 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.13%)p99.99( 99.87%) 28. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1003 0.0651 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5444 0.8388 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.92( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0018 0.0347 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1065 0.0543 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4543 0.8909 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.93( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0291 -0.0189 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 44. (0.00001) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0359 -0.7965 0.0183 0.4063 0.0000 0.0000 -0.3579 0.0000 0.0000 0.2597 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0372 0.4528 -0.0729 0.8878 0.0000 0.0000 -0.0078 0.0000 0.0001 -0.0110 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 0.0000 0.0000 -0.0001 -0.0476 0.0166 0.0000 0.4454 0.8939 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0265 0.1527 0.0135 -0.0778 0.0000 0.0000 -0.2582 0.0000 0.0000 0.1870 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 0.0003 0.0000 0.0262 0.0083 0.0514 0.0162 0.0000 0.0000 0.5861 0.0000 0.0000 0.8080 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 0.9214 0.0069 -0.1206 -0.0035 0.0615 0.0000 0.0002 0.2736 -0.0001 0.0000 -0.1985 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7956 0.0000 0.5480 -0.2583 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0299 0.0338 0.7500 0.0219 0.4868 0.0000 0.0000 0.4038 0.0000 0.0000 0.1801 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 0.0445 -0.5426 -0.0686 0.8359 0.0000 0.0000 0.0054 0.0000 -0.0001 -0.0123 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 0.0001 0.0476 -0.0156 0.0000 -0.5514 0.8327 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 0.0249 -0.1436 0.0162 -0.0932 0.0000 0.0000 0.2912 0.0000 0.0000 0.1301 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0314 0.0099 -0.0484 -0.0153 0.0000 0.0000 0.4067 0.0000 0.0000 -0.9116 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9213 -0.0065 0.1136 -0.0042 0.0737 0.0000 0.0000 -0.3087 0.0000 0.0000 -0.1378 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 0.4984 0.3448 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( 36.86%)d 1.71( 63.14%) 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 0.0133 0.0300 0.0021 0.0466 -0.0403 -0.8929 0.0000 0.0000 -0.0459 0.0000 0.0000 -0.4398 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0817 0.9952 -0.0043 0.0519 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0015 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 -0.0163 0.0000 0.9969 0.0612 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 0.0015 -0.0089 -0.0297 0.1711 0.0000 0.0000 -0.0334 0.0000 0.0000 -0.3171 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 0.0003 0.0000 0.0576 0.0182 0.0030 0.0010 0.0000 0.0000 0.9928 0.0000 0.0000 -0.1037 0.0001 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9214 -0.0004 0.0070 0.0077 -0.1352 0.0000 0.0001 0.0350 0.0000 0.0000 0.3362 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0026 0.7955 0.0000 0.0500 -0.6039 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 74. (0.00000) RY*( 9) B 9 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0002 0.0505 -0.0039 -0.9604 0.0000 0.0000 0.0270 0.0000 0.0000 0.2592 -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 0.0002 0.0000 0.0009 0.9938 0.0000 0.0522 0.0000 0.0000 -0.0973 0.0000 0.0000 0.0100 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 0.0003 0.0016 -0.0050 -0.0341 0.0000 0.0000 -0.0393 0.0000 0.0000 -0.3773 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0033 0.8067 0.0021 0.5236 0.0000 0.0000 -0.2380 0.0000 0.0000 -0.1062 -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 -0.0005 -0.5418 0.0008 0.8348 0.0000 0.0000 0.0398 0.0000 0.0000 -0.0893 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0042 0.0286 0.0027 0.0186 0.0000 0.0000 0.3463 0.0000 0.0000 0.1547 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 94. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.98( 79.49%) 95. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0035 -0.8567 0.0018 0.4370 0.0000 0.0000 0.2109 0.0000 0.0000 -0.1531 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.4522 0.0008 0.8865 0.0000 0.0000 -0.0575 0.0000 0.0000 -0.0791 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 0.1932 -0.0045 -0.0304 0.0023 0.0154 0.0000 0.0000 -0.3071 0.0000 0.0000 0.2226 -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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 105. (0.00001) RY*(10) N 12 s( 5.28%)p 0.01( 0.03%)d17.95( 94.69%) 106. (0.01234) BD*( 1) H 1 - N 10 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0015 -0.0295 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 -0.0457 -0.0007 0.8771 0.0130 0.0000 0.0000 0.0013 0.0000 0.0000 0.0121 0.0119 107. (0.00614) BD*( 1) H 2 - B 7 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0171 -0.0087 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 -0.7036 0.0240 0.3588 -0.0122 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0139 0.0098 108. (0.01234) BD*( 1) H 3 - N 11 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0248 -0.0161 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 0.7367 0.0109 0.4781 0.0071 0.0000 0.0000 0.0111 0.0000 0.0000 0.0050 -0.0119 109. (0.00614) BD*( 1) H 4 - B 9 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0010 0.0192 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 0.0411 -0.0014 -0.7888 0.0269 0.0000 0.0000 0.0025 0.0000 0.0000 0.0235 0.0098 110. (0.01234) BD*( 1) H 5 - N 12 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0263 0.0134 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 0.7824 0.0116 -0.3990 -0.0059 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0071 0.0119 111. (0.00614) BD*( 1) H 6 - B 8 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0161 -0.0104 0.0000 ( 54.03%) -0.7351* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6626 -0.0226 0.4300 -0.0146 0.0000 0.0000 -0.0216 0.0000 0.0000 -0.0096 0.0098 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 -0.7046 -0.0184 -0.4305 -0.0548 0.0000 0.0000 0.0387 0.0000 0.0000 0.0235 -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 0.6886 0.0007 0.3742 -0.0159 0.0000 0.0000 0.0061 0.0000 0.0000 0.0038 -0.0085 113. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0653 -0.0335 -0.8231 -0.0471 0.0000 0.0000 0.0103 0.0000 0.0000 0.0440 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 -0.1015 -0.0133 0.7770 -0.0088 0.0000 0.0000 0.0017 0.0000 0.0000 0.0070 0.0085 114. (0.17641) BD*( 2) B 7 - N 11 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0127 0.0601 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 -0.0036 -0.0029 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 -0.7454 -0.0240 0.3550 0.0526 0.0000 0.0000 0.0330 0.0000 0.0000 -0.0309 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 0.7237 -0.0009 -0.3006 0.0159 0.0000 0.0000 0.0052 0.0000 0.0000 -0.0050 0.0085 116. (0.17640) 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 0.0584 -0.0190 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 -0.0007 0.0046 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0205 0.0382 -0.8254 -0.0434 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0452 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 0.0202 0.0141 0.7834 -0.0073 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0072 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 -0.7251 -0.0567 0.3949 -0.0114 0.0000 0.0000 0.0396 0.0000 0.0000 -0.0217 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 0.6683 -0.0134 -0.4092 -0.0086 0.0000 0.0000 0.0063 0.0000 0.0000 -0.0034 0.0085 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6801 -0.0576 -0.4681 0.0055 0.0000 0.0000 0.0433 0.0000 0.0000 0.0131 -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 0.6222 -0.0142 0.4764 0.0071 0.0000 0.0000 0.0069 0.0000 0.0000 0.0020 -0.0085 120. (0.17642) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0457 -0.0411 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 0.0043 -0.0016 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 211.5 90.0 213.9 2.3 90.0 27.5 4.1 8. BD ( 1) B 7 - N 11 90.0 94.4 90.0 92.1 2.3 90.0 278.5 4.1 9. BD ( 2) B 7 - N 11 90.0 94.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 334.4 90.0 332.1 2.3 90.0 158.5 4.1 11. BD ( 2) B 8 - N 10 90.0 334.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 91.5 90.0 93.9 2.3 90.0 267.5 4.1 13. BD ( 1) B 9 - N 11 90.0 331.5 90.0 333.9 2.3 90.0 147.5 4.1 14. BD ( 1) B 9 - N 12 90.0 214.4 90.0 212.1 2.3 90.0 38.5 4.1 15. BD ( 2) B 9 - N 12 90.0 214.4 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) B 7 - N 11 90.0 94.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 334.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 214.4 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 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 1. BD ( 1) H 1 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 10 /117. BD*( 1) B 8 - N 12 1.83 1.12 0.040 2. BD ( 1) H 2 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 2. BD ( 1) H 2 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 4. BD ( 1) H 4 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 4. BD ( 1) H 4 - B 9 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - B 9 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 5. BD ( 1) H 5 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 5. BD ( 1) H 5 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 12 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 5. BD ( 1) H 5 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 6. BD ( 1) H 6 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 6. BD ( 1) H 6 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 8 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 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 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - B 8 1.52 1.20 0.038 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 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /120. BD*( 2) B 9 - N 12 37.57 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 /106. BD*( 1) H 1 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - N 12 1.89 1.18 0.042 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 11 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 23. RY*( 2) H 1 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 1.18 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 11 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 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /110. BD*( 1) H 5 - N 12 1.64 1.18 0.039 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 39. RY*( 2) H 5 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.17 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 10 37.56 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /106. BD*( 1) H 1 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /108. BD*( 1) H 3 - N 11 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 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /106. BD*( 1) H 1 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /110. BD*( 1) H 5 - N 12 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 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /110. BD*( 1) H 5 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 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 / 47. RY*( 2) B 7 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 /113. BD*( 1) B 7 - 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 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. 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 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 10 1.98495 -0.61480 117(v),113(v),115(g),112(g) 56(v),46(v) 2. BD ( 1) H 2 - B 7 1.98670 -0.40394 118(v),115(v),76(v),86(v) 3. BD ( 1) H 3 - N 11 1.98495 -0.61481 119(v),112(v),113(g),118(g) 46(v),66(v) 4. BD ( 1) H 4 - B 9 1.98670 -0.40393 113(v),117(v),96(v),86(v) 5. BD ( 1) H 5 - N 12 1.98495 -0.61480 115(v),118(v),119(g),117(g) 56(v),66(v) 6. BD ( 1) H 6 - B 8 1.98670 -0.40394 112(v),119(v),76(v),96(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68870 115(g),108(v),106(g),111(v) 57(v),117(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68873 118(g),106(v),108(g),109(v) 67(v),119(v) 9. BD ( 2) B 7 - N 11 1.82090 -0.27139 120(v),72(v),68(v),31(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68872 112(g),110(v),106(g),107(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82091 -0.27139 114(v),52(v),48(v),23(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98438 -0.68869 119(g),106(v),110(g),109(v) 67(v),118(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68870 113(g),110(v),108(g),107(v) 47(v),112(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68872 117(g),108(v),110(g),111(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82092 -0.27139 116(v),62(v),58(v),39(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65247 118(v),115(v),108(v),106(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),119(v),106(v),110(v) 18. CR ( 1) B 9 1.99917 -6.65246 113(v),117(v),110(v),108(v) 19. CR ( 1) N 10 1.99943 -14.13098 57(v),47(v),115(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13097 47(v),67(v),113(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 67(v),57(v),119(g),117(g) 22. RY*( 1) H 1 0.00102 0.69911 23. RY*( 2) H 1 0.00039 2.26809 24. RY*( 3) H 1 0.00035 2.51062 25. RY*( 4) H 1 0.00001 3.01239 26. RY*( 1) H 2 0.00026 0.73512 27. RY*( 2) H 2 0.00001 2.84669 28. RY*( 3) H 2 0.00001 2.51570 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69912 31. RY*( 2) H 3 0.00039 2.26809 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01237 34. RY*( 1) H 4 0.00026 0.73511 35. RY*( 2) H 4 0.00001 2.40101 36. RY*( 3) H 4 0.00001 2.96139 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69912 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01239 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.79606 44. RY*( 3) H 6 0.00001 2.56633 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) B 7 0.00332 0.91842 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57569 49. RY*( 4) B 7 0.00072 0.92297 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78008 52. RY*( 7) B 7 0.00012 0.81004 53. RY*( 8) B 7 0.00000 2.16663 54. RY*( 9) B 7 0.00000 1.14462 55. RY*( 10) B 7 0.00001 1.89140 56. RY*( 1) B 8 0.00332 0.91854 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57573 59. RY*( 4) B 8 0.00072 0.92299 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78011 62. RY*( 7) B 8 0.00012 0.81027 63. RY*( 8) B 8 0.00000 2.16665 64. RY*( 9) B 8 0.00000 1.14436 65. RY*( 10) B 8 0.00001 1.89132 66. RY*( 1) B 9 0.00332 0.91843 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57570 69. RY*( 4) B 9 0.00072 0.92292 70. RY*( 5) B 9 0.00042 2.00894 71. RY*( 6) B 9 0.00021 2.78010 72. RY*( 7) B 9 0.00012 0.81017 73. RY*( 8) B 9 0.00000 1.14443 74. RY*( 9) B 9 0.00000 2.16899 75. RY*( 10) B 9 0.00001 1.88896 76. RY*( 1) N 10 0.00156 1.47226 77. RY*( 2) N 10 0.00095 1.19037 78. RY*( 3) N 10 0.00010 2.12746 79. RY*( 4) N 10 0.00009 1.25359 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50495 82. RY*( 7) N 10 0.00002 3.43741 83. RY*( 8) N 10 0.00000 1.51039 84. RY*( 9) N 10 0.00001 2.49542 85. RY*( 10) N 10 0.00001 2.22083 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12728 89. RY*( 4) N 11 0.00009 1.25330 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44182 93. RY*( 8) N 11 0.00000 1.51065 94. RY*( 9) N 11 0.00001 2.48959 95. RY*( 10) N 11 0.00001 2.22240 96. RY*( 1) N 12 0.00156 1.47219 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12765 99. RY*( 4) N 12 0.00009 1.25284 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.43997 103. RY*( 8) N 12 0.00000 1.51113 104. RY*( 9) N 12 0.00001 2.49165 105. RY*( 10) N 12 0.00001 2.22185 106. BD*( 1) H 1 - N 10 0.01234 0.49137 107. BD*( 1) H 2 - B 7 0.00614 0.50974 108. BD*( 1) H 3 - N 11 0.01234 0.49137 109. BD*( 1) H 4 - B 9 0.00614 0.50974 110. BD*( 1) H 5 - N 12 0.01234 0.49138 111. BD*( 1) H 6 - B 8 0.00614 0.50973 112. BD*( 1) B 7 - N 10 0.01539 0.50518 113. BD*( 1) B 7 - N 11 0.01539 0.50522 114. BD*( 2) B 7 - N 11 0.17641 0.06322 116(v),120(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50521 116. BD*( 2) B 8 - N 10 0.17640 0.06322 114(v),120(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50518 118. BD*( 1) B 9 - N 11 0.01539 0.50518 119. BD*( 1) B 9 - N 12 0.01539 0.50522 120. BD*( 2) B 9 - N 12 0.17642 0.06321 114(v),116(v),72(g),68(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 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 --- -11.8825 -0.0011 -0.0005 0.0006 7.0685 12.2532 Low frequencies --- 288.6101 290.3489 404.2371 Diagonal vibrational polarizability: 7.3604616 7.3609324 14.1327137 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 -- 288.6101 290.3488 404.2366 Red. masses -- 2.9273 2.9244 1.9256 Frc consts -- 0.1437 0.1453 0.1854 IR Inten -- 0.0000 0.0000 23.6175 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 0.16 2 1 0.00 0.00 0.65 0.00 0.00 -0.26 0.00 0.00 0.53 3 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.16 4 1 0.00 0.00 -0.10 0.00 0.00 0.69 0.00 0.00 0.53 5 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 6 1 0.00 0.00 -0.55 0.00 0.00 -0.43 0.00 0.00 0.53 7 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.10 8 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 9 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 12 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.2055 525.2729 709.2985 Red. masses -- 6.4524 6.4501 1.1572 Frc consts -- 1.0487 1.0486 0.3430 IR Inten -- 0.6321 0.6397 0.0053 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.16 0.00 -0.07 -0.32 0.00 0.00 0.00 -0.05 2 1 0.32 -0.16 0.00 0.11 0.23 0.00 0.00 0.00 0.11 3 1 -0.24 0.02 0.00 -0.21 -0.25 0.00 0.00 0.00 0.72 4 1 0.23 -0.16 0.00 0.10 0.32 0.00 0.00 0.00 0.01 5 1 -0.32 0.16 0.00 -0.07 -0.16 0.00 0.00 0.00 -0.66 6 1 0.27 -0.08 0.00 0.18 0.28 0.00 0.00 0.00 -0.12 7 5 0.32 -0.17 0.00 -0.07 -0.11 0.00 0.00 0.00 -0.04 8 5 0.10 0.20 0.00 0.29 0.11 0.00 0.00 0.00 0.05 9 5 -0.11 -0.18 0.00 -0.08 0.31 0.00 0.00 0.00 0.00 10 7 0.15 0.18 0.00 0.10 -0.32 0.00 0.00 0.00 0.01 11 7 -0.08 -0.23 0.00 -0.31 -0.09 0.00 0.00 0.00 -0.07 12 7 -0.32 0.17 0.00 0.09 0.16 0.00 0.00 0.00 0.06 7 8 9 A A A Frequencies -- 711.0083 732.3233 864.4394 Red. masses -- 1.1574 1.2621 7.4064 Frc consts -- 0.3447 0.3988 3.2608 IR Inten -- 0.1409 59.6912 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.77 0.00 0.00 0.60 0.02 -0.41 0.00 2 1 0.00 0.00 0.07 0.00 0.00 0.08 0.02 -0.01 0.00 3 1 0.00 0.00 -0.38 0.00 0.00 0.54 0.34 0.22 0.00 4 1 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.02 0.00 5 1 0.00 0.00 -0.47 0.00 0.00 0.55 -0.37 0.19 0.00 6 1 0.00 0.00 0.06 0.00 0.00 0.09 -0.02 -0.01 0.00 7 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.01 0.00 10 7 0.00 0.00 -0.08 0.00 0.00 0.02 0.02 -0.40 0.00 11 7 0.00 0.00 0.03 0.00 0.00 0.03 0.34 0.22 0.00 12 7 0.00 0.00 0.04 0.00 0.00 0.02 -0.36 0.18 0.00 10 11 12 A A A Frequencies -- 927.4081 927.7668 936.9614 Red. masses -- 1.4794 1.4800 1.4551 Frc consts -- 0.7497 0.7506 0.7526 IR Inten -- 0.0460 0.0103 236.1295 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 -0.28 2 1 0.00 0.00 0.78 0.00 0.00 -0.10 0.00 0.00 0.48 3 1 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.27 4 1 0.00 0.00 -0.29 0.00 0.00 0.72 0.00 0.00 0.49 5 1 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.28 6 1 0.00 0.00 -0.47 0.00 0.00 -0.61 0.00 0.00 0.50 7 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 8 5 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.10 9 5 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 -0.10 10 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.3867 944.7630 944.9125 Red. masses -- 1.6474 1.8006 4.3974 Frc consts -- 0.8657 0.9469 2.3133 IR Inten -- 0.0041 0.0036 0.0004 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.06 0.00 -0.23 -0.08 0.00 0.14 0.03 0.00 2 1 0.28 0.63 0.00 0.26 0.04 0.00 0.20 -0.19 0.00 3 1 -0.13 0.03 0.00 -0.14 0.27 0.00 0.09 -0.15 0.00 4 1 0.48 -0.08 0.00 -0.51 -0.04 0.00 0.28 0.41 0.00 5 1 0.13 0.29 0.00 0.11 0.02 0.00 -0.07 0.00 0.00 6 1 -0.22 0.11 0.00 -0.39 0.53 0.00 -0.10 -0.52 0.00 7 5 0.02 0.11 0.00 0.19 -0.07 0.00 0.22 -0.13 0.00 8 5 -0.12 -0.04 0.00 -0.09 0.06 0.00 -0.26 -0.24 0.00 9 5 0.08 -0.09 0.00 -0.08 -0.01 0.00 0.03 0.38 0.00 10 7 0.04 -0.06 0.00 -0.03 -0.06 0.00 0.02 0.04 0.00 11 7 -0.08 -0.03 0.00 0.00 0.05 0.00 -0.01 -0.03 0.00 12 7 0.00 0.05 0.00 0.08 -0.03 0.00 -0.04 0.01 0.00 16 17 18 A A A Frequencies -- 1051.8722 1080.5416 1080.8373 Red. masses -- 1.0306 1.2595 1.2603 Frc consts -- 0.6718 0.8664 0.8675 IR Inten -- 0.0000 0.1979 0.1997 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.02 0.00 0.35 -0.01 0.00 0.50 0.05 0.00 2 1 -0.22 -0.44 0.00 -0.24 -0.46 0.00 -0.03 0.06 0.00 3 1 -0.16 0.25 0.00 -0.17 0.20 0.00 0.29 -0.48 0.00 4 1 0.49 0.03 0.00 -0.29 -0.06 0.00 -0.42 0.01 0.00 5 1 -0.14 -0.27 0.00 0.28 0.55 0.00 -0.06 -0.03 0.00 6 1 -0.27 0.41 0.00 0.08 -0.21 0.00 -0.27 0.38 0.00 7 5 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.05 0.03 0.00 8 5 0.00 -0.01 0.00 -0.03 -0.03 0.00 -0.03 0.01 0.00 9 5 -0.01 0.00 0.00 -0.01 -0.04 0.00 -0.02 0.03 0.00 10 7 0.02 0.00 0.00 0.06 -0.03 0.00 0.08 0.02 0.00 11 7 -0.01 0.02 0.00 -0.05 0.02 0.00 0.03 -0.08 0.00 12 7 -0.01 -0.02 0.00 0.04 0.09 0.00 -0.04 0.01 0.00 19 20 21 A A A Frequencies -- 1245.2819 1314.1337 1399.9846 Red. masses -- 4.3356 1.4690 1.9472 Frc consts -- 3.9613 1.4947 2.2485 IR Inten -- 0.0001 0.0004 10.9399 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 0.02 0.00 0.51 0.03 0.00 -0.43 -0.09 0.00 2 1 0.13 0.25 0.00 0.11 0.22 0.00 -0.23 -0.39 0.00 3 1 -0.21 0.32 0.00 -0.28 0.43 0.00 0.01 -0.18 0.00 4 1 -0.29 -0.01 0.00 -0.25 -0.01 0.00 -0.32 -0.09 0.00 5 1 -0.17 -0.34 0.00 -0.23 -0.46 0.00 -0.29 -0.51 0.00 6 1 0.15 -0.24 0.00 0.13 -0.21 0.00 -0.02 -0.16 0.00 7 5 -0.13 -0.26 0.00 0.01 0.01 0.00 0.07 0.18 0.00 8 5 -0.16 0.24 0.00 0.01 -0.01 0.00 -0.09 0.00 0.00 9 5 0.29 0.01 0.00 -0.01 0.00 0.00 0.15 -0.05 0.00 10 7 0.15 0.01 0.00 -0.11 -0.01 0.00 0.05 -0.06 0.00 11 7 -0.08 0.12 0.00 0.06 -0.09 0.00 -0.08 -0.03 0.00 12 7 -0.07 -0.13 0.00 0.05 0.10 0.00 0.01 0.07 0.00 22 23 24 A A A Frequencies -- 1400.4740 1492.0505 1492.3532 Red. masses -- 1.9493 4.2288 4.2288 Frc consts -- 2.2526 5.5466 5.5490 IR Inten -- 10.9471 493.8540 493.9389 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.04 0.00 0.43 -0.04 0.00 0.43 0.09 0.00 2 1 0.03 -0.15 0.00 -0.07 -0.24 0.00 0.20 -0.03 0.00 3 1 0.34 -0.48 0.00 -0.17 0.09 0.00 0.30 -0.50 0.00 4 1 0.33 -0.06 0.00 -0.18 0.13 0.00 -0.17 -0.15 0.00 5 1 0.01 -0.18 0.00 0.25 0.53 0.00 -0.15 -0.09 0.00 6 1 0.27 -0.36 0.00 0.20 0.05 0.00 -0.08 0.23 0.00 7 5 0.09 0.01 0.00 0.15 0.21 0.00 0.12 -0.13 0.00 8 5 -0.09 0.18 0.00 0.10 0.15 0.00 0.18 -0.19 0.00 9 5 -0.14 -0.06 0.00 0.18 0.13 0.00 0.20 -0.11 0.00 10 7 -0.05 -0.06 0.00 -0.19 -0.08 0.00 -0.21 0.05 0.00 11 7 -0.02 0.07 0.00 -0.03 -0.11 0.00 -0.17 0.21 0.00 12 7 0.08 -0.02 0.00 -0.14 -0.23 0.00 -0.05 0.10 0.00 25 26 27 A A A Frequencies -- 2640.8683 2641.1016 2650.9028 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5146 4.5154 4.5582 IR Inten -- 283.5011 283.5385 0.0750 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.29 -0.15 0.00 -0.66 0.33 0.00 0.52 -0.27 0.00 3 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.03 0.46 0.00 -0.03 0.67 0.00 -0.03 0.58 0.00 5 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 6 1 0.69 0.45 0.00 -0.06 -0.04 0.00 -0.47 -0.31 0.00 7 5 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.05 0.03 0.00 8 5 -0.07 -0.04 0.00 0.01 0.01 0.00 0.05 0.03 0.00 9 5 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.06 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 -- 3641.2028 3642.8812 3643.3111 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4115 8.4141 8.4161 IR Inten -- 0.8633 39.4679 39.0892 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.58 0.00 -0.04 0.69 0.00 -0.02 0.42 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.39 -0.25 0.00 -0.12 -0.08 0.00 0.73 0.48 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.60 -0.30 0.00 -0.62 0.32 0.00 0.21 -0.11 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 11 7 0.03 0.02 0.00 0.01 0.01 0.00 -0.05 -0.03 0.00 12 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55788 342.56027 685.11815 X 0.99861 0.05265 0.00000 Y -0.05265 0.99861 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): 5.26843 5.26839 2.63420 Zero-point vibrational energy 245801.1 (Joules/Mol) 58.74788 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.24 417.75 581.61 755.65 755.75 (Kelvin) 1020.52 1022.98 1053.65 1243.73 1334.33 1334.85 1348.08 1358.76 1359.30 1359.52 1513.41 1554.66 1555.08 1791.68 1890.74 2014.26 2014.97 2146.73 2147.16 3799.62 3799.95 3814.05 5238.87 5241.29 5241.91 Zero-point correction= 0.093621 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099776 Thermal correction to Gibbs Free Energy= 0.065494 Sum of electronic and zero-point Energies= -242.590976 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.619102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.444 72.151 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.483 7.169 Vibration 1 0.685 1.695 1.482 Vibration 2 0.686 1.692 1.472 Vibration 3 0.769 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 0.749405D-30 -30.125284 -69.366029 Total V=0 0.865284D+13 12.937159 29.788909 Vib (Bot) 0.257272D-42 -42.589607 -98.066194 Vib (Bot) 1 0.663102D+00 -0.178419 -0.410826 Vib (Bot) 2 0.658508D+00 -0.181439 -0.417779 Vib (Bot) 3 0.439549D+00 -0.356992 -0.822005 Vib (Bot) 4 0.305865D+00 -0.514470 -1.184611 Vib (Bot) 5 0.305807D+00 -0.514553 -1.184801 Vib (V=0) 0.297054D+01 0.472836 1.088744 Vib (V=0) 1 0.133048D+01 0.124010 0.285543 Vib (V=0) 2 0.132682D+01 0.122812 0.282786 Vib (V=0) 3 0.116574D+01 0.066600 0.153352 Vib (V=0) 4 0.108613D+01 0.035884 0.082625 Vib (V=0) 5 0.108610D+01 0.035871 0.082597 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 -0.000007561 0.000044883 0.000000185 2 1 0.000079063 -0.000040864 -0.000001109 3 1 -0.000036820 -0.000023748 -0.000000102 4 1 -0.000003364 0.000088518 -0.000000655 5 1 0.000036265 -0.000021850 0.000000240 6 1 -0.000072522 -0.000048739 0.000000023 7 5 -0.000197526 0.000078986 0.000003663 8 5 0.000149156 0.000140067 -0.000001418 9 5 0.000014651 -0.000203070 0.000001392 10 7 -0.000003568 -0.000025456 -0.000000827 11 7 0.000062046 0.000043695 -0.000001954 12 7 -0.000019819 -0.000032422 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203070 RMS 0.000067833 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 0.00866 0.01375 0.02654 0.03930 Eigenvalues --- 0.03932 0.04350 0.04712 0.04728 0.05458 Eigenvalues --- 0.05462 0.08141 0.08145 0.13845 0.16550 Eigenvalues --- 0.16598 0.17014 0.17468 0.22387 0.32872 Eigenvalues --- 0.32894 0.59998 0.60013 0.71553 0.74212 Eigenvalues --- 0.99782 0.99839 1.15117 1.15147 1.15363 Angle between quadratic step and forces= 34.64 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000004 0.000003 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.22661 -0.00001 0.00000 -0.00007 -0.00007 0.22654 Y1 -4.56606 0.00004 0.00000 0.00019 0.00019 -4.56587 Z1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X2 4.44872 0.00008 0.00000 -0.00002 -0.00001 4.44871 Y2 -2.28237 -0.00004 0.00000 -0.00007 -0.00007 -2.28244 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X3 3.84101 -0.00004 0.00000 0.00005 0.00006 3.84107 Y3 2.47930 -0.00002 0.00000 0.00004 0.00004 2.47934 Z3 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X4 -0.24774 0.00000 0.00000 -0.00012 -0.00010 -0.24785 Y4 4.99388 0.00009 0.00000 0.00003 0.00003 4.99391 Z4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 X5 -4.06763 0.00004 0.00000 0.00017 0.00018 -4.06745 Y5 2.08679 -0.00002 0.00000 -0.00015 -0.00014 2.08665 Z5 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00001 X6 -4.20095 -0.00007 0.00000 -0.00013 -0.00012 -4.20107 Y6 -2.71152 -0.00005 0.00000 -0.00012 -0.00011 -2.71163 Z6 0.00006 0.00000 0.00000 -0.00006 -0.00005 0.00001 X7 2.43962 -0.00020 0.00000 -0.00033 -0.00033 2.43929 Y7 -1.25157 0.00008 0.00000 0.00018 0.00018 -1.25140 Z7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X8 -2.30371 0.00015 0.00000 0.00015 0.00015 -2.30356 Y8 -1.48698 0.00014 0.00000 0.00015 0.00016 -1.48682 Z8 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 X9 -0.13591 0.00001 0.00000 0.00007 0.00008 -0.13582 Y9 2.73855 -0.00020 0.00000 -0.00035 -0.00035 2.73820 Z9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X10 0.13199 0.00000 0.00000 -0.00007 -0.00007 0.13193 Y10 -2.66025 -0.00003 0.00000 0.00008 0.00008 -2.66017 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.23786 0.00006 0.00000 0.00014 0.00015 2.23801 Y11 1.44443 0.00004 0.00000 0.00010 0.00011 1.44454 Z11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X12 -2.36985 -0.00002 0.00000 0.00007 0.00008 -2.36978 Y12 1.21583 -0.00003 0.00000 -0.00014 -0.00013 1.21570 Z12 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.228078D-07 Optimization completed. -- Stationary point found. 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 20:52:36 2018.