Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2018 ****************************************** %chk=H:\3rdyearlab\BORAZINE\BORAZINE_FREQ_2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- BORAZINE_FREQ_2 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -2.64591 0. H 2.29142 1.32295 0. H -2.29142 1.32295 0. B -1.25647 0.72542 0. B 0. -1.45084 0. B 1.25647 0.72542 0. N 0. 1.40941 0. H 0. 2.41911 0. N -1.22058 -0.7047 0. H -2.09501 -1.20955 0. N 1.22058 -0.7047 0. H 2.09501 -1.20955 0. 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 0.000000 -2.645906 0.000000 2 1 0 2.291422 1.322953 0.000000 3 1 0 -2.291422 1.322953 0.000000 4 5 0 -1.256467 0.725421 0.000000 5 5 0 0.000000 -1.450843 0.000000 6 5 0 1.256467 0.725421 0.000000 7 7 0 0.000000 1.409405 0.000000 8 1 0 0.000000 2.419107 0.000000 9 7 0 -1.220581 -0.704702 0.000000 10 1 0 -2.095008 -1.209553 0.000000 11 7 0 1.220581 -0.704702 0.000000 12 1 0 2.095008 -1.209553 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.582844 0.000000 3 H 4.582844 4.582844 0.000000 4 B 3.597854 3.597855 1.195063 0.000000 5 B 1.195063 3.597855 3.597855 2.512933 0.000000 6 B 3.597854 1.195063 3.597855 2.512934 2.512933 7 N 4.055311 2.293052 2.293052 1.430575 2.860248 8 H 5.065013 2.540112 2.540112 2.108858 3.869950 9 N 2.293053 4.055311 2.293052 1.430573 1.430575 10 H 2.540112 5.065013 2.540111 2.108856 2.108857 11 N 2.293053 2.293052 4.055311 2.860248 1.430575 12 H 2.540112 2.540111 5.065013 3.869949 2.108857 6 7 8 9 10 6 B 0.000000 7 N 1.430575 0.000000 8 H 2.108858 1.009702 0.000000 9 N 2.860248 2.441161 3.353804 0.000000 10 H 3.869949 3.353804 4.190016 1.009701 0.000000 11 N 1.430573 2.441161 3.353804 2.441162 3.353805 12 H 2.108856 3.353804 4.190016 3.353805 4.190016 11 12 11 N 0.000000 12 H 1.009701 0.000000 Stoichiometry B3H6N3 Framework group C3H[SGH(B3H6N3)] Deg. of freedom 7 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.645906 0.000000 0.000000 2 1 0 -1.322953 2.291422 0.000000 3 1 0 -1.322953 -2.291422 0.000000 4 5 0 -0.725421 -1.256467 0.000000 5 5 0 1.450843 0.000001 0.000000 6 5 0 -0.725422 1.256466 0.000000 7 7 0 -1.409405 0.000000 0.000000 8 1 0 -2.419107 0.000000 0.000000 9 7 0 0.704702 -1.220580 0.000000 10 1 0 1.209553 -2.095008 0.000000 11 7 0 0.704702 1.220580 0.000000 12 1 0 1.209553 2.095008 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2690187 5.2690187 2.6345093 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 30 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 197.7533909119 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 8.26D-03 NBF= 90 30 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 90 30 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. Initial guess orbital symmetries: Occupied (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E") (E") (E') (E') (E') (E') (A") (A') (E') (E') (A') (A') (E') (E') (A") (A') (A") (E") (E") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (E") (E") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=40482890. 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. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 6593050 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 6593050 trying DSYEV. SCF Done: E(RB3LYP) = -242.684588050 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 symmetry-blocked form, NReq=40423315. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.43D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.36D+00 7.10D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.81D-01 9.54D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.27D-03 1.42D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.56D-05 8.85D-04. 14 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.26D-07 6.87D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 2.30D-10 3.09D-06. 2 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 4.53D-13 1.47D-07. InvSVY: IOpt=1 It= 1 EMax= 9.03D-16 Solved reduced A of dimension 102 with 15 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 (E') (E') (A') (A') (E') (E') (A') (E') (E') (A') (E') (E') (E') (E') (A') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A') (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E") (E") (E') (E') (A') (A") (A') (E') (E') (A') (E') (E') (A") (A') (A") (E") (E") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (E") (E") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") (E') (E') (A") (E') (E') (A') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31545 -6.74679 -6.74678 Alpha occ. eigenvalues -- -6.74678 -0.88856 -0.83516 -0.83516 -0.55136 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43402 -0.43402 -0.43201 Alpha occ. eigenvalues -- -0.38645 -0.36134 -0.31993 -0.31993 -0.27592 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08953 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12500 0.16902 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28703 0.34564 0.34564 Alpha virt. eigenvalues -- 0.42109 0.45503 0.45503 0.47912 0.47912 Alpha virt. eigenvalues -- 0.50090 0.55309 0.55309 0.63687 0.67021 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83801 0.87421 0.88030 0.88505 0.88909 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07220 1.07220 1.09348 Alpha virt. eigenvalues -- 1.11087 1.12898 1.20962 1.20962 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30855 1.30855 1.31035 1.42172 Alpha virt. eigenvalues -- 1.42172 1.49852 1.66280 1.74481 1.74481 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84801 1.84801 1.91405 Alpha virt. eigenvalues -- 1.93283 1.93283 1.98915 2.14878 2.14878 Alpha virt. eigenvalues -- 2.29927 2.32509 2.33077 2.33077 2.34723 Alpha virt. eigenvalues -- 2.34723 2.35663 2.37699 2.37699 2.44112 Alpha virt. eigenvalues -- 2.47259 2.49617 2.49617 2.59839 2.59839 Alpha virt. eigenvalues -- 2.71129 2.71129 2.73532 2.90051 2.90051 Alpha virt. eigenvalues -- 2.90138 3.11332 3.14811 3.14811 3.15231 Alpha virt. eigenvalues -- 3.44222 3.44222 3.56576 3.62925 3.62925 Alpha virt. eigenvalues -- 4.02049 4.16628 4.16628 4.31326 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A')--O (A')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31545 -6.74679 -6.74678 1 1 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00016 2 2S 0.00000 0.00000 0.00006 0.00410 0.00010 3 3PX 0.00000 -0.00001 0.00002 0.00002 0.00005 4 3PY 0.00001 0.00000 0.00000 0.00000 -0.00009 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00041 7 2S 0.00000 0.00000 0.00006 0.00410 0.00025 8 3PX 0.00001 0.00000 -0.00001 -0.00001 -0.00011 9 3PY -0.00001 0.00001 0.00002 0.00001 0.00007 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00061 -0.00058 12 2S 0.00000 0.00000 0.00006 0.00410 -0.00035 13 3PX -0.00001 0.00000 -0.00001 -0.00001 0.00010 14 3PY -0.00001 -0.00001 -0.00002 -0.00001 0.00013 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 B 1S 0.00000 0.00000 0.00001 0.57325 0.78662 17 2S 0.00010 0.00006 0.00022 0.03277 0.04479 18 2PX 0.00029 -0.00032 0.00015 0.00080 0.00064 19 2PY 0.00000 0.00028 0.00025 0.00139 0.00116 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00041 -0.00024 -0.00054 -0.00460 -0.00946 22 3PX -0.00023 0.00023 -0.00004 0.00283 -0.00163 23 3PY -0.00002 -0.00022 -0.00007 0.00490 -0.00237 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00021 -0.00008 0.00021 -0.00478 -0.00686 26 4YY -0.00002 0.00019 0.00011 -0.00456 -0.00742 27 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 -0.00813 28 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00035 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 B 1S 0.00000 0.00000 0.00001 0.57325 -0.22390 32 2S 0.00000 -0.00012 0.00022 0.03277 -0.01275 33 2PX 0.00000 0.00017 -0.00029 -0.00160 0.00038 34 2PY -0.00048 0.00000 0.00000 0.00000 0.00010 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00048 -0.00054 -0.00460 0.00269 37 3PX 0.00000 -0.00015 0.00008 -0.00566 -0.00082 38 3PY 0.00036 0.00000 0.00000 0.00000 0.00090 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00004 0.00007 -0.00446 0.00215 41 4YY 0.00000 -0.00018 0.00025 -0.00489 0.00192 42 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00231 43 4XY 0.00023 0.00000 0.00000 0.00000 0.00042 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 B 1S 0.00000 0.00000 0.00001 0.57325 -0.56271 47 2S -0.00010 0.00006 0.00022 0.03277 -0.03204 48 2PX -0.00028 -0.00032 0.00015 0.00080 -0.00041 49 2PY 0.00001 -0.00028 -0.00025 -0.00139 0.00086 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00041 -0.00023 -0.00054 -0.00460 0.00677 52 3PX 0.00022 0.00024 -0.00004 0.00283 0.00161 53 3PY -0.00003 0.00022 0.00007 -0.00490 -0.00144 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00021 -0.00008 0.00021 -0.00478 0.00473 56 4YY 0.00002 0.00019 0.00011 -0.00456 0.00549 57 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00582 58 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00013 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 7 N 1S -0.00672 0.81042 0.57308 -0.00007 -0.00008 62 2S -0.00024 0.02840 0.02017 0.00097 -0.00004 63 2PX 0.00000 -0.00038 -0.00025 0.00038 0.00003 64 2PY 0.00000 0.00000 0.00000 0.00000 -0.00026 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00003 0.00368 0.00246 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108 3PY 0.00055 -0.00004 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21648 97 2S 0.07939 0.07784 98 3PX 0.00000 0.00000 0.00068 99 3PY 0.00000 0.00000 0.00000 0.00093 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00001 0.00006 0.00000 0.00000 0.00000 108 3PY 0.00010 0.00127 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02568 0.38289 103 2PX 0.00000 0.00000 0.53801 104 2PY 0.00000 0.00000 0.00000 0.50632 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 106 3S -0.03114 0.30352 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11646 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11306 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 110 4XX -0.00076 -0.00306 0.00000 0.00000 0.00000 111 4YY -0.00074 -0.00332 0.00000 0.00000 0.00000 112 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00193 0.02939 0.02404 0.07212 0.00000 117 2S -0.00033 0.00213 0.00936 0.02808 0.00000 118 3PX -0.00011 0.00134 0.00018 0.00293 0.00000 119 3PY -0.00034 0.00403 0.00293 0.00110 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41240 107 3PX 0.00000 0.09664 108 3PY 0.00000 0.00000 0.09577 109 3PZ 0.00000 0.00000 0.00000 0.32851 110 4XX -0.00348 0.00000 0.00000 0.00000 0.00049 111 4YY -0.00317 0.00000 0.00000 0.00000 -0.00001 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00010 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04686 0.01780 0.05340 0.00000 -0.00076 117 2S 0.00344 0.01137 0.03411 0.00000 -0.00051 118 3PX 0.00089 0.00066 0.00071 0.00000 0.00000 119 3PY 0.00268 0.00071 -0.00001 0.00000 -0.00007 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00058 112 4ZZ 0.00005 0.00060 113 4XY 0.00000 0.00000 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00010 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 116 12 H 1S 0.00190 -0.00103 0.00213 0.00000 0.00000 117 2S 0.00168 -0.00096 0.00029 0.00000 0.00000 118 3PX -0.00003 -0.00002 -0.00001 0.00000 0.00000 119 3PY 0.00001 -0.00007 0.00005 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 116 117 118 119 120 116 12 H 1S 0.21648 117 2S 0.07939 0.07784 118 3PX 0.00000 0.00000 0.00068 119 3PY 0.00000 0.00000 0.00000 0.00093 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 H 1S 0.52872 2 2S 0.55196 3 3PX 0.00513 4 3PY 0.00042 5 3PZ 0.00052 6 2 H 1S 0.52872 7 2S 0.55196 8 3PX 0.00160 9 3PY 0.00395 10 3PZ 0.00052 11 3 H 1S 0.52872 12 2S 0.55196 13 3PX 0.00160 14 3PY 0.00395 15 3PZ 0.00052 16 4 B 1S 1.99177 17 2S 0.54678 18 2PX 0.61136 19 2PY 0.63447 20 2PZ 0.25166 21 3S 0.24549 22 3PX 0.05928 23 3PY 0.09918 24 3PZ 0.16725 25 4XX 0.02927 26 4YY 0.02597 27 4ZZ -0.02133 28 4XY 0.02978 29 4XZ 0.01361 30 4YZ 0.00820 31 5 B 1S 1.99177 32 2S 0.54678 33 2PX 0.64603 34 2PY 0.59980 35 2PZ 0.25166 36 3S 0.24549 37 3PX 0.11915 38 3PY 0.03931 39 3PZ 0.16725 40 4XX 0.02268 41 4YY 0.02928 42 4ZZ -0.02133 43 4XY 0.03307 44 4XZ 0.00550 45 4YZ 0.01632 46 6 B 1S 1.99177 47 2S 0.54678 48 2PX 0.61135 49 2PY 0.63447 50 2PZ 0.25166 51 3S 0.24549 52 3PX 0.05925 53 3PY 0.09921 54 3PZ 0.16725 55 4XX 0.02927 56 4YY 0.02597 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.01361 60 4YZ 0.00820 61 7 N 1S 1.99164 62 2S 0.77181 63 2PX 0.80680 64 2PY 0.88748 65 2PZ 0.86381 66 3S 0.79852 67 3PX 0.34996 68 3PY 0.33526 69 3PZ 0.68625 70 4XX -0.00372 71 4YY -0.00295 72 4ZZ -0.01870 73 4XY 0.00303 74 4XZ 0.00056 75 4YZ 0.00113 76 8 H 1S 0.52088 77 2S 0.20145 78 3PX 0.01428 79 3PY 0.00600 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.86731 84 2PY 0.82697 85 2PZ 0.86381 86 3S 0.79852 87 3PX 0.33892 88 3PY 0.34630 89 3PZ 0.68625 90 4XX -0.00505 91 4YY -0.00543 92 4ZZ -0.01870 93 4XY 0.00683 94 4XZ 0.00099 95 4YZ 0.00070 96 10 H 1S 0.52088 97 2S 0.20145 98 3PX 0.00807 99 3PY 0.01221 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.86731 104 2PY 0.82697 105 2PZ 0.86381 106 3S 0.79852 107 3PX 0.33895 108 3PY 0.34627 109 3PZ 0.68625 110 4XX -0.00505 111 4YY -0.00543 112 4ZZ -0.01870 113 4XY 0.00683 114 4XZ 0.00099 115 4YZ 0.00070 116 12 H 1S 0.52088 117 2S 0.20145 118 3PX 0.00807 119 3PY 0.01221 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779600 -0.000098 -0.000098 0.002909 0.383120 0.002906 2 H -0.000098 0.779600 -0.000098 0.002906 0.002909 0.383120 3 H -0.000098 -0.000098 0.779600 0.383120 0.002906 0.002909 4 B 0.002909 0.002906 0.383120 3.477739 -0.009016 -0.009016 5 B 0.383120 0.002909 0.002906 -0.009016 3.477739 -0.009016 6 B 0.002906 0.383120 0.002909 -0.009016 -0.009016 3.477739 7 N -0.000062 -0.037323 -0.037327 0.460186 -0.017045 0.460230 8 H 0.000008 -0.003445 -0.003446 -0.030041 0.000832 -0.030053 9 N -0.037327 -0.000062 -0.037323 0.460230 0.460186 -0.017045 10 H -0.003446 0.000008 -0.003445 -0.030053 -0.030041 0.000832 11 N -0.037323 -0.037327 -0.000062 -0.017045 0.460230 0.460186 12 H -0.003445 -0.003446 0.000008 0.000832 -0.030053 -0.030041 7 8 9 10 11 12 1 H -0.000062 0.000008 -0.037327 -0.003446 -0.037323 -0.003445 2 H -0.037323 -0.003445 -0.000062 0.000008 -0.037327 -0.003446 3 H -0.037327 -0.003446 -0.037323 -0.003445 -0.000062 0.000008 4 B 0.460186 -0.030041 0.460230 -0.030053 -0.017045 0.000832 5 B -0.017045 0.000832 0.460186 -0.030041 0.460230 -0.030053 6 B 0.460230 -0.030053 -0.017045 0.000832 0.460186 -0.030041 7 N 6.334850 0.356207 -0.026654 0.002243 -0.026654 0.002242 8 H 0.356207 0.455279 0.002242 -0.000107 0.002243 -0.000107 9 N -0.026654 0.002242 6.334850 0.356207 -0.026654 0.002243 10 H 0.002243 -0.000107 0.356207 0.455279 0.002242 -0.000107 11 N -0.026654 0.002243 -0.026654 0.002242 6.334850 0.356207 12 H 0.002242 -0.000107 0.002243 -0.000107 0.356207 0.455279 Mulliken charges: 1 1 H -0.086745 2 H -0.086745 3 H -0.086745 4 B 0.307249 5 B 0.307249 6 B 0.307249 7 N -0.470893 8 H 0.250389 9 N -0.470893 10 H 0.250389 11 N -0.470893 12 H 0.250389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.220504 5 B 0.220504 6 B 0.220504 7 N -0.220504 9 N -0.220504 11 N -0.220504 APT charges: 1 1 H -0.206425 2 H -0.206431 3 H -0.206431 4 B 0.837977 5 B 0.837970 6 B 0.837977 7 N -0.820496 8 H 0.188907 9 N -0.820451 10 H 0.188899 11 N -0.820451 12 H 0.188899 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 4 B 0.631546 5 B 0.631545 6 B 0.631546 7 N -0.631589 9 N -0.631552 11 N -0.631552 Electronic spatial extent (au): = 476.2247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2451 YY= -33.2451 ZZ= -36.8208 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1919 ZZ= -2.3838 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3947 YYY= 0.0004 ZZZ= 0.0000 XYY= 14.3947 XXY= -0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8620 YYYY= -303.8620 ZZZZ= -36.6038 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2873 XXZZ= -61.7511 YYZZ= -61.7511 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977533909119D+02 E-N=-9.595095915367D+02 KE= 2.403806738202D+02 Symmetry A' KE= 2.321925363216D+02 Symmetry A" KE= 8.188137498548D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315456 21.954825 2 (E')--O -14.315456 21.954825 3 (A')--O -14.315453 21.954757 4 (A')--O -6.746788 10.796646 5 (E')--O -6.746780 10.794920 6 (E')--O -6.746780 10.794920 7 (A')--O -0.888558 1.825037 8 (E')--O -0.835156 1.979271 9 (E')--O -0.835156 1.979271 10 (A')--O -0.551356 1.276540 11 (E')--O -0.524561 1.473247 12 (E')--O -0.524561 1.473247 13 (E')--O -0.434024 1.481379 14 (E')--O -0.434024 1.481379 15 (A')--O -0.432010 1.596667 16 (A')--O -0.386450 0.902792 17 (A")--O -0.361336 1.143122 18 (E')--O -0.319928 1.188273 19 (E')--O -0.319928 1.188273 20 (E")--O -0.275925 1.475473 21 (E")--O -0.275925 1.475473 22 (E")--V 0.024233 1.052988 23 (E")--V 0.024233 1.052988 24 (A')--V 0.089532 1.039878 25 (E')--V 0.118252 1.085536 26 (E')--V 0.118252 1.085536 27 (A")--V 0.124998 1.392526 28 (A')--V 0.169017 1.091964 29 (E')--V 0.196428 1.111679 30 (E')--V 0.196428 1.111679 31 (A')--V 0.242528 0.752666 32 (E')--V 0.271833 1.069720 33 (E')--V 0.271833 1.069720 34 (A')--V 0.287028 1.027190 35 (E')--V 0.345644 1.607764 36 (E')--V 0.345644 1.607764 37 (A")--V 0.421091 1.588737 38 (E')--V 0.455027 1.253701 39 (E')--V 0.455027 1.253701 40 (E")--V 0.479117 1.516988 41 (E")--V 0.479117 1.516988 42 (A')--V 0.500905 1.391582 43 (E')--V 0.553090 2.133325 44 (E')--V 0.553090 2.133325 45 (A')--V 0.636873 3.007701 46 (A')--V 0.670213 2.914018 47 (E')--V 0.763917 2.072872 48 (E')--V 0.763917 2.072872 49 (E")--V 0.790192 2.857707 50 (E")--V 0.790192 2.857707 51 (E')--V 0.838012 2.552851 52 (E')--V 0.838012 2.552851 53 (A')--V 0.874210 1.925599 54 (A")--V 0.880296 2.876441 55 (A')--V 0.885049 2.848057 56 (E')--V 0.889093 2.602133 57 (E')--V 0.889093 2.602133 58 (A')--V 1.020882 2.261533 59 (E')--V 1.072201 2.407034 60 (E')--V 1.072201 2.407034 61 (A")--V 1.093477 2.039209 62 (A')--V 1.110874 2.632522 63 (A")--V 1.128983 2.032510 64 (E")--V 1.209622 2.101172 65 (E")--V 1.209622 2.101172 66 (E')--V 1.247146 2.313087 67 (E')--V 1.247146 2.313087 68 (E")--V 1.308554 2.291474 69 (E")--V 1.308554 2.291474 70 (A')--V 1.310353 2.176787 71 (E')--V 1.421721 2.745519 72 (E')--V 1.421721 2.745519 73 (A')--V 1.498515 2.514560 74 (A')--V 1.662798 3.325555 75 (E')--V 1.744812 3.159279 76 (E')--V 1.744812 3.159279 77 (E')--V 1.802699 3.023947 78 (E')--V 1.802699 3.023947 79 (E")--V 1.848010 2.818050 80 (E")--V 1.848010 2.818050 81 (A")--V 1.914050 2.886478 82 (E')--V 1.932827 3.310674 83 (E')--V 1.932827 3.310674 84 (A')--V 1.989154 3.270379 85 (E")--V 2.148782 3.311305 86 (E")--V 2.148782 3.311305 87 (A')--V 2.299268 3.603957 88 (A")--V 2.325085 3.123986 89 (E')--V 2.330767 3.548073 90 (E')--V 2.330767 3.548073 91 (E")--V 2.347234 3.141120 92 (E")--V 2.347234 3.141120 93 (A')--V 2.356626 3.796515 94 (E')--V 2.376993 3.711773 95 (E')--V 2.376993 3.711773 96 (A')--V 2.441121 3.419793 97 (A")--V 2.472594 3.627532 98 (E')--V 2.496171 3.783888 99 (E')--V 2.496171 3.783888 100 (E")--V 2.598386 3.553964 101 (E")--V 2.598386 3.553964 102 (E')--V 2.711291 4.140680 103 (E')--V 2.711291 4.140680 104 (A")--V 2.735315 3.729417 105 (E')--V 2.900508 4.501769 106 (E')--V 2.900508 4.501769 107 (A')--V 2.901382 4.661565 108 (A')--V 3.113319 4.564236 109 (E')--V 3.148113 4.608839 110 (E')--V 3.148113 4.608839 111 (A')--V 3.152310 5.005801 112 (E')--V 3.442224 5.692650 113 (E')--V 3.442224 5.692650 114 (A')--V 3.565758 6.696903 115 (E')--V 3.629251 7.638260 116 (E')--V 3.629251 7.638260 117 (A')--V 4.020485 7.867574 118 (E')--V 4.166283 9.795339 119 (E')--V 4.166283 9.795339 120 (A')--V 4.313263 8.871009 Total kinetic energy from orbitals= 2.403806738202D+02 Exact polarizability: 62.441 0.000 62.442 0.000 0.000 27.639 Approx polarizability: 84.818 0.000 84.818 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BORAZINE_FREQ_2 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 0.00995 2 H 1 S Ryd( 2S) 0.00025 0.73751 3 H 1 px Ryd( 2p) 0.00042 2.96310 4 H 1 py Ryd( 2p) 0.00001 2.39944 5 H 1 pz Ryd( 2p) 0.00001 2.22594 6 H 2 S Val( 1S) 1.07585 0.00995 7 H 2 S Ryd( 2S) 0.00025 0.73751 8 H 2 px Ryd( 2p) 0.00011 2.54036 9 H 2 py Ryd( 2p) 0.00032 2.82218 10 H 2 pz Ryd( 2p) 0.00001 2.22594 11 H 3 S Val( 1S) 1.07585 0.00995 12 H 3 S Ryd( 2S) 0.00025 0.73751 13 H 3 px Ryd( 2p) 0.00011 2.54035 14 H 3 py Ryd( 2p) 0.00032 2.82219 15 H 3 pz Ryd( 2p) 0.00001 2.22594 16 B 4 S Cor( 1S) 1.99917 -6.65181 17 B 4 S Val( 2S) 0.62936 0.07004 18 B 4 S Ryd( 3S) 0.00092 0.77040 19 B 4 S Ryd( 4S) 0.00018 3.14004 20 B 4 px Val( 2p) 0.54929 0.19363 21 B 4 px Ryd( 3p) 0.00446 0.49237 22 B 4 py Val( 2p) 0.68985 0.19760 23 B 4 py Ryd( 3p) 0.00365 0.57871 24 B 4 pz Val( 2p) 0.37018 0.01428 25 B 4 pz Ryd( 3p) 0.00048 0.44324 26 B 4 dxy Ryd( 3d) 0.00150 2.20033 27 B 4 dxz Ryd( 3d) 0.00102 1.56183 28 B 4 dyz Ryd( 3d) 0.00072 1.52591 29 B 4 dx2y2 Ryd( 3d) 0.00177 2.08661 30 B 4 dz2 Ryd( 3d) 0.00050 1.90437 31 B 5 S Cor( 1S) 1.99917 -6.65181 32 B 5 S Val( 2S) 0.62936 0.07004 33 B 5 S Ryd( 3S) 0.00092 0.77040 34 B 5 S Ryd( 4S) 0.00018 3.14004 35 B 5 px Val( 2p) 0.76013 0.19958 36 B 5 px Ryd( 3p) 0.00325 0.62185 37 B 5 py Val( 2p) 0.47901 0.19164 38 B 5 py Ryd( 3p) 0.00486 0.44923 39 B 5 pz Val( 2p) 0.37018 0.01428 40 B 5 pz Ryd( 3p) 0.00048 0.44324 41 B 5 dxy Ryd( 3d) 0.00190 2.02973 42 B 5 dxz Ryd( 3d) 0.00057 1.50795 43 B 5 dyz Ryd( 3d) 0.00118 1.57979 44 B 5 dx2y2 Ryd( 3d) 0.00136 2.25721 45 B 5 dz2 Ryd( 3d) 0.00050 1.90437 46 B 6 S Cor( 1S) 1.99917 -6.65181 47 B 6 S Val( 2S) 0.62936 0.07004 48 B 6 S Ryd( 3S) 0.00092 0.77040 49 B 6 S Ryd( 4S) 0.00018 3.14004 50 B 6 px Val( 2p) 0.54929 0.19363 51 B 6 px Ryd( 3p) 0.00446 0.49240 52 B 6 py Val( 2p) 0.68985 0.19760 53 B 6 py Ryd( 3p) 0.00365 0.57868 54 B 6 pz Val( 2p) 0.37018 0.01428 55 B 6 pz Ryd( 3p) 0.00048 0.44324 56 B 6 dxy Ryd( 3d) 0.00150 2.20035 57 B 6 dxz Ryd( 3d) 0.00102 1.56183 58 B 6 dyz Ryd( 3d) 0.00072 1.52591 59 B 6 dx2y2 Ryd( 3d) 0.00177 2.08659 60 B 6 dz2 Ryd( 3d) 0.00050 1.90437 61 N 7 S Cor( 1S) 1.99943 -14.13060 62 N 7 S Val( 2S) 1.38320 -0.58957 63 N 7 S Ryd( 3S) 0.00034 1.59066 64 N 7 S Ryd( 4S) 0.00002 3.78975 65 N 7 px Val( 2p) 1.48620 -0.22334 66 N 7 px Ryd( 3p) 0.00238 1.28111 67 N 7 py Val( 2p) 1.60175 -0.28168 68 N 7 py Ryd( 3p) 0.00094 1.15454 69 N 7 pz Val( 2p) 1.62703 -0.22313 70 N 7 pz Ryd( 3p) 0.00005 0.82007 71 N 7 dxy Ryd( 3d) 0.00014 2.54173 72 N 7 dxz Ryd( 3d) 0.00007 1.94402 73 N 7 dyz Ryd( 3d) 0.00004 1.98337 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73164 75 N 7 dz2 Ryd( 3d) 0.00040 2.36148 76 H 8 S Val( 1S) 0.56573 0.16532 77 H 8 S Ryd( 2S) 0.00101 0.62898 78 H 8 px Ryd( 2p) 0.00053 3.09288 79 H 8 py Ryd( 2p) 0.00035 2.51071 80 H 8 pz Ryd( 2p) 0.00039 2.26813 81 N 9 S Cor( 1S) 1.99943 -14.13060 82 N 9 S Val( 2S) 1.38320 -0.58957 83 N 9 S Ryd( 3S) 0.00034 1.59066 84 N 9 S Ryd( 4S) 0.00002 3.78975 85 N 9 px Val( 2p) 1.57286 -0.26709 86 N 9 px Ryd( 3p) 0.00130 1.18619 87 N 9 py Val( 2p) 1.51509 -0.23793 88 N 9 py Ryd( 3p) 0.00202 1.24946 89 N 9 pz Val( 2p) 1.62703 -0.22313 90 N 9 pz Ryd( 3p) 0.00005 0.82007 91 N 9 dxy Ryd( 3d) 0.00033 2.68416 92 N 9 dxz Ryd( 3d) 0.00005 1.97353 93 N 9 dyz Ryd( 3d) 0.00006 1.95386 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58921 95 N 9 dz2 Ryd( 3d) 0.00040 2.36148 96 H 10 S Val( 1S) 0.56573 0.16532 97 H 10 S Ryd( 2S) 0.00101 0.62898 98 H 10 px Ryd( 2p) 0.00040 2.65625 99 H 10 py Ryd( 2p) 0.00049 2.94734 100 H 10 pz Ryd( 2p) 0.00039 2.26813 101 N 11 S Cor( 1S) 1.99943 -14.13060 102 N 11 S Val( 2S) 1.38320 -0.58957 103 N 11 S Ryd( 3S) 0.00034 1.59066 104 N 11 S Ryd( 4S) 0.00002 3.78975 105 N 11 px Val( 2p) 1.57286 -0.26709 106 N 11 px Ryd( 3p) 0.00130 1.18618 107 N 11 py Val( 2p) 1.51509 -0.23793 108 N 11 py Ryd( 3p) 0.00202 1.24948 109 N 11 pz Val( 2p) 1.62703 -0.22313 110 N 11 pz Ryd( 3p) 0.00005 0.82007 111 N 11 dxy Ryd( 3d) 0.00033 2.68416 112 N 11 dxz Ryd( 3d) 0.00005 1.97353 113 N 11 dyz Ryd( 3d) 0.00006 1.95386 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58920 115 N 11 dz2 Ryd( 3d) 0.00040 2.36148 116 H 12 S Val( 1S) 0.56573 0.16532 117 H 12 S Ryd( 2S) 0.00101 0.62898 118 H 12 px Ryd( 2p) 0.00040 2.65625 119 H 12 py Ryd( 2p) 0.00049 2.94734 120 H 12 pz Ryd( 2p) 0.00039 2.26813 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 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 B 4 0.74694 1.99917 2.23868 0.01521 4.25306 B 5 0.74694 1.99917 2.23868 0.01521 4.25306 B 6 0.74694 1.99917 2.23868 0.01521 4.25306 N 7 -1.10238 1.99943 6.09818 0.00478 8.10238 H 8 0.43199 0.00000 0.56573 0.00228 0.56801 N 9 -1.10238 1.99943 6.09818 0.00478 8.10238 H 10 0.43199 0.00000 0.56573 0.00228 0.56801 N 11 -1.10238 1.99943 6.09818 0.00478 8.10238 H 12 0.43199 0.00000 0.56573 0.00228 0.56801 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93110 ( 99.8360% of 42) Natural Rydberg Basis 0.06890 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 1.08) H 3 1S( 1.08) B 4 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 6 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 7 [core]2S( 1.38)2p( 4.71) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.71) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) H 12 1S( 0.57) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69812 1.30188 6 12 0 3 3 3 0.03 2(2) 1.90 40.69812 1.30188 6 12 0 3 3 3 0.03 3(1) 1.80 41.27967 0.72033 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28388 ( 97.613% of 30) ================== ============================ Total Lewis 41.27967 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67707 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72033 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 5 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0192 0.0000 0.0000 ( 45.97%) 0.6780* B 5 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.0098 2. (1.98670) BD ( 1) H 2 - B 6 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0096 -0.0166 0.0000 ( 45.97%) 0.6780* B 6 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.3949 0.0135 0.6841 -0.0233 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 -0.0098 3. (1.98670) BD ( 1) H 3 - B 4 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0096 0.0166 0.0000 ( 45.97%) 0.6780* B 4 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.3949 0.0135 -0.6841 0.0233 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 -0.0098 4. (1.98437) BD ( 1) B 4 - N 7 ( 23.53%) 0.4851* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.3933 0.0538 -0.7260 -0.0213 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.3379 0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 0.0085 5. (1.98437) BD ( 1) B 4 - N 9 ( 23.53%) 0.4851* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8253 -0.0453 -0.0224 0.0359 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7813 -0.0080 0.0609 0.0137 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 0.0085 6. (1.82091) BD ( 2) B 4 - N 9 ( 11.79%) 0.3433* B 4 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 0.0607 0.0096 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0027 0.0037 0.0000 0.0000 7. (1.98437) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.4321 0.0085 -0.7036 -0.0572 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4434 0.0079 0.6461 -0.0138 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 -0.0085 8. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.4321 0.0085 0.7036 0.0572 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 -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 0.4434 0.0079 -0.6461 0.0138 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 -0.0085 9. (1.82091) BD ( 2) B 5 - N 11 ( 11.79%) 0.3433* B 5 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 -0.0386 0.0477 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 -0.0019 -0.0042 0.0000 0.0000 10. (1.98437) BD ( 1) B 6 - N 7 ( 23.53%) 0.4851* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.3933 -0.0538 -0.7260 -0.0213 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.3379 -0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 -0.0085 11. (1.82091) BD ( 2) B 6 - N 7 ( 11.79%) 0.3433* B 6 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 -0.0220 -0.0573 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0046 0.0005 0.0000 0.0000 12. (1.98437) BD ( 1) B 6 - N 11 ( 23.53%) 0.4851* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8253 -0.0453 0.0224 -0.0359 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7813 -0.0080 -0.0609 -0.0137 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 0.0085 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0295 0.0000 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.4391 -0.0065 0.7606 0.0113 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0148 -0.0256 0.0000 15. (1.98494) BD ( 1) N 11 - H 12 ( 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 0.4391 0.0065 0.7606 0.0113 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 -0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0148 -0.0256 0.0000 16. (1.99917) CR ( 1) B 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 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 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 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 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0349 0.0000 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.16%)p99.99( 99.84%) 24. (0.00001) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0174 0.0302 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.04%)p99.99( 99.96%) 28. (0.00001) RY*( 3) H 2 s( 0.12%)p99.99( 99.88%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0174 -0.0302 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 3 s( 0.12%)p99.99( 99.88%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00332) RY*( 1) B 4 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0202 0.4469 0.0349 0.7744 0.0000 0.0000 0.3829 0.0000 0.0000 -0.2211 -0.0480 35. (0.00273) RY*( 2) B 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0709 0.8631 0.0409 -0.4982 0.0000 0.0000 0.0068 0.0000 0.0000 0.0116 0.0000 36. (0.00202) RY*( 3) B 4 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 0.0155 0.0000 0.8695 -0.4913 0.0000 0.0000 37. (0.00072) RY*( 4) B 4 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0149 -0.0857 0.0258 -0.1484 0.0000 0.0000 0.2761 0.0000 0.0000 -0.1595 0.0305 38. (0.00042) RY*( 5) B 4 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0002 -0.0499 -0.0157 0.0288 0.0092 0.0000 0.0000 0.4990 0.0000 0.0000 0.8645 0.0000 39. (0.00021) RY*( 6) B 4 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0038 0.0677 -0.0067 0.1171 0.0000 0.0000 -0.2928 0.0000 0.0000 0.1687 0.0136 40. (0.00012) RY*( 7) B 4 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.2874 0.5335 0.0000 0.0000 41. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 42. (0.00000) RY*( 9) B 4 s( 26.29%)p 0.57( 15.00%)d 2.23( 58.72%) 43. (0.00001) RY*(10) B 4 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 44. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0403 -0.8941 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.4422 -0.0480 45. (0.00273) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0819 0.9966 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0001 0.0000 46. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0155 0.0000 -0.0093 0.9987 0.0000 0.0000 47. (0.00072) RY*( 4) B 5 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0297 0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3189 0.0305 48. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0002 0.0000 -0.0001 -0.0576 -0.0182 0.0000 0.0000 -0.9982 0.0000 0.0000 -0.0001 0.0000 49. (0.00021) RY*( 6) B 5 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0077 -0.1353 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.3379 0.0136 50. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 -0.6057 -0.0179 0.0000 0.0000 51. (0.00000) RY*( 8) B 5 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 52. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 53. (0.00001) RY*(10) B 5 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 54. (0.00332) RY*( 1) B 6 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0201 0.4472 -0.0349 -0.7742 0.0000 0.0000 -0.3830 0.0000 0.0000 -0.2211 -0.0480 55. (0.00273) RY*( 2) B 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0709 0.8630 -0.0409 0.4984 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0117 0.0000 56. (0.00202) RY*( 3) B 6 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 -0.0155 0.0000 0.8603 0.5074 0.0000 0.0000 57. (0.00072) RY*( 4) B 6 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0149 -0.0856 -0.0258 0.1484 0.0000 0.0000 -0.2762 0.0000 0.0000 -0.1594 0.0305 58. (0.00042) RY*( 5) B 6 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0002 0.0499 0.0158 0.0288 0.0090 0.0000 0.0000 0.4992 0.0000 0.0000 -0.8644 0.0000 59. (0.00021) RY*( 6) B 6 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0039 0.0676 0.0067 -0.1172 0.0000 0.0000 0.2925 0.0000 0.0000 0.1692 0.0136 60. (0.00012) RY*( 7) B 6 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.3183 -0.5156 0.0000 0.0000 61. (0.00000) RY*( 8) B 6 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 62. (0.00000) RY*( 9) B 6 s( 26.29%)p 0.57( 15.00%)d 2.23( 58.72%) 63. (0.00001) RY*(10) B 6 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 64. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.50( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 -0.0039 -0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2607 -0.0001 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 -0.0978 0.0000 0.0000 0.0000 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 -0.0051 -0.0342 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.3791 -0.2087 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 72. (0.00001) RY*( 9) N 7 s( 13.23%)p 0.55( 7.21%)d 6.02( 79.56%) 73. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1196 -0.0001 0.0000 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0001 1.0000 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.92( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.50( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 0.0019 0.4809 -0.0034 -0.8328 0.0000 0.0000 0.2258 0.0000 0.0000 0.1304 -0.0001 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.8619 0.0005 0.4976 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 0.0025 0.0171 -0.0044 -0.0296 0.0000 0.0000 -0.3282 0.0000 0.0000 -0.1897 -0.2087 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 86. (0.00001) RY*( 9) N 9 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.51%) 87. (0.00001) RY*(10) N 9 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0599 -0.1035 0.0000 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.8660 0.5001 0.0000 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.92( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.50( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 0.0020 0.4808 0.0034 0.8329 0.0000 0.0000 -0.2258 0.0000 0.0000 0.1303 -0.0001 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.8619 -0.0005 -0.4976 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 0.0025 0.0171 0.0044 0.0297 0.0000 0.0000 0.3284 0.0000 0.0000 -0.1894 -0.2087 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 100. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.51%) 101. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0597 0.1036 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.8661 -0.4999 0.0000 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.92( 98.48%) 106. (0.00614) BD*( 1) H 1 - B 5 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0192 0.0000 0.0000 ( 54.03%) -0.7351* B 5 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.0098 107. (0.00614) BD*( 1) H 2 - B 6 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0096 0.0166 0.0000 ( 54.03%) -0.7351* B 6 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.3949 -0.0135 -0.6841 0.0233 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 0.0098 108. (0.00614) BD*( 1) H 3 - B 4 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0096 -0.0166 0.0000 ( 54.03%) -0.7351* B 4 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.3949 -0.0135 0.6841 -0.0233 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 0.0098 109. (0.01540) BD*( 1) B 4 - N 7 ( 76.47%) 0.8745* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.3933 0.0538 -0.7260 -0.0213 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.3379 0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 0.0085 110. (0.01540) BD*( 1) B 4 - N 9 ( 76.47%) 0.8745* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8253 -0.0453 -0.0224 0.0359 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7813 -0.0080 0.0609 0.0137 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 0.0085 111. (0.17641) BD*( 2) B 4 - N 9 ( 88.21%) 0.9392* B 4 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 0.0607 0.0096 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0027 0.0037 0.0000 0.0000 112. (0.01540) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.4321 0.0085 -0.7036 -0.0572 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4434 0.0079 0.6461 -0.0138 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 -0.0085 113. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.4321 0.0085 0.7036 0.0572 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 -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 0.4434 0.0079 -0.6461 0.0138 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 -0.0085 114. (0.17641) BD*( 2) B 5 - N 11 ( 88.21%) 0.9392* B 5 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 -0.0386 0.0477 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 -0.0019 -0.0042 0.0000 0.0000 115. (0.01540) BD*( 1) B 6 - N 7 ( 76.47%) 0.8745* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.3933 -0.0538 -0.7260 -0.0213 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.3379 -0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 -0.0085 116. (0.17641) BD*( 2) B 6 - N 7 ( 88.21%) 0.9392* B 6 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 -0.0220 -0.0573 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0046 0.0005 0.0000 0.0000 117. (0.01540) BD*( 1) B 6 - N 11 ( 76.47%) 0.8745* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8253 -0.0453 0.0224 -0.0359 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7813 -0.0080 -0.0609 -0.0137 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 0.0085 118. (0.01234) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.8782 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 -0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0295 0.0000 0.0000 119. (0.01234) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.4391 0.0065 -0.7606 -0.0113 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 -0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0148 0.0256 0.0000 120. (0.01234) BD*( 1) N 11 - H 12 ( 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 -0.4391 -0.0065 -0.7606 -0.0113 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0148 0.0256 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 ======================================================================================== 4. BD ( 1) B 4 - N 7 90.0 118.6 90.0 120.9 2.3 90.0 294.5 4.1 5. BD ( 1) B 4 - N 9 90.0 1.4 90.0 359.1 2.3 90.0 185.5 4.1 6. BD ( 2) B 4 - N 9 90.0 1.4 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) B 5 - N 9 90.0 238.6 90.0 240.9 2.3 90.0 54.5 4.1 8. BD ( 1) B 5 - N 11 90.0 121.4 90.0 119.1 2.3 90.0 305.5 4.1 9. BD ( 2) B 5 - N 11 90.0 121.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 6 - N 7 90.0 241.4 90.0 239.1 2.3 90.0 65.5 4.1 11. BD ( 2) B 6 - N 7 90.0 241.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 6 - N 11 90.0 358.6 90.0 0.9 2.3 90.0 174.5 4.1 111. BD*( 2) B 4 - N 9 90.0 1.4 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) B 5 - N 11 90.0 121.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 6 - N 7 90.0 241.4 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 - B 5 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) H 1 - B 5 / 92. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 5 /110. BD*( 1) B 4 - N 9 3.38 0.91 0.050 1. BD ( 1) H 1 - B 5 /117. BD*( 1) B 6 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 2. BD ( 1) H 2 - B 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 6 /109. BD*( 1) B 4 - N 7 3.38 0.91 0.050 2. BD ( 1) H 2 - B 6 /113. BD*( 1) B 5 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 3. BD ( 1) H 3 - B 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 3. BD ( 1) H 3 - B 4 /112. BD*( 1) B 5 - N 9 3.38 0.91 0.050 3. BD ( 1) H 3 - B 4 /115. BD*( 1) B 6 - N 7 3.38 0.91 0.050 4. BD ( 1) B 4 - N 7 / 55. RY*( 2) B 6 1.29 1.11 0.034 4. BD ( 1) B 4 - N 7 /107. BD*( 1) H 2 - B 6 1.52 1.20 0.038 4. BD ( 1) B 4 - N 7 /115. BD*( 1) B 6 - N 7 5.01 1.19 0.069 4. BD ( 1) B 4 - N 7 /117. BD*( 1) B 6 - N 11 0.63 1.19 0.025 4. BD ( 1) B 4 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 4. BD ( 1) B 4 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 5. BD ( 1) B 4 - N 9 / 45. RY*( 2) B 5 1.29 1.11 0.034 5. BD ( 1) B 4 - N 9 /106. BD*( 1) H 1 - B 5 1.52 1.20 0.038 5. BD ( 1) B 4 - N 9 /112. BD*( 1) B 5 - N 9 5.01 1.19 0.069 5. BD ( 1) B 4 - N 9 /113. BD*( 1) B 5 - N 11 0.63 1.19 0.025 5. BD ( 1) B 4 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 5. BD ( 1) B 4 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 6. BD ( 2) B 4 - N 9 / 46. RY*( 3) B 5 0.95 1.85 0.039 6. BD ( 2) B 4 - N 9 / 50. RY*( 7) B 5 1.17 1.08 0.033 6. BD ( 2) B 4 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 6. BD ( 2) B 4 - N 9 /111. BD*( 2) B 4 - N 9 0.72 0.33 0.014 6. BD ( 2) B 4 - N 9 /114. BD*( 2) B 5 - N 11 37.57 0.33 0.100 7. BD ( 1) B 5 - N 9 / 35. RY*( 2) B 4 1.29 1.11 0.034 7. BD ( 1) B 5 - N 9 /108. BD*( 1) H 3 - B 4 1.52 1.20 0.038 7. BD ( 1) B 5 - N 9 /109. BD*( 1) B 4 - N 7 0.63 1.19 0.025 7. BD ( 1) B 5 - N 9 /110. BD*( 1) B 4 - N 9 5.01 1.19 0.069 7. BD ( 1) B 5 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 7. BD ( 1) B 5 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 8. BD ( 1) B 5 - N 11 / 55. RY*( 2) B 6 1.29 1.11 0.034 8. BD ( 1) B 5 - N 11 /107. BD*( 1) H 2 - B 6 1.52 1.20 0.038 8. BD ( 1) B 5 - N 11 /115. BD*( 1) B 6 - N 7 0.63 1.19 0.025 8. BD ( 1) B 5 - N 11 /117. BD*( 1) B 6 - N 11 5.01 1.19 0.069 8. BD ( 1) B 5 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 8. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 9. BD ( 2) B 5 - N 11 / 56. RY*( 3) B 6 0.95 1.85 0.039 9. BD ( 2) B 5 - N 11 / 60. RY*( 7) B 6 1.17 1.08 0.033 9. BD ( 2) B 5 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 9. BD ( 2) B 5 - N 11 /114. BD*( 2) B 5 - N 11 0.72 0.33 0.014 9. BD ( 2) B 5 - N 11 /116. BD*( 2) B 6 - N 7 37.57 0.33 0.100 10. BD ( 1) B 6 - N 7 / 35. RY*( 2) B 4 1.29 1.11 0.034 10. BD ( 1) B 6 - N 7 /108. BD*( 1) H 3 - B 4 1.52 1.20 0.038 10. BD ( 1) B 6 - N 7 /109. BD*( 1) B 4 - N 7 5.01 1.19 0.069 10. BD ( 1) B 6 - N 7 /110. BD*( 1) B 4 - N 9 0.63 1.19 0.025 10. BD ( 1) B 6 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 10. BD ( 1) B 6 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 2) B 6 - N 7 / 36. RY*( 3) B 4 0.95 1.85 0.039 11. BD ( 2) B 6 - N 7 / 40. RY*( 7) B 4 1.17 1.08 0.033 11. BD ( 2) B 6 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 11. BD ( 2) B 6 - N 7 /111. BD*( 2) B 4 - N 9 37.57 0.33 0.100 11. BD ( 2) B 6 - N 7 /116. BD*( 2) B 6 - N 7 0.72 0.33 0.014 12. BD ( 1) B 6 - N 11 / 45. RY*( 2) B 5 1.29 1.11 0.034 12. BD ( 1) B 6 - N 11 /106. BD*( 1) H 1 - B 5 1.52 1.20 0.038 12. BD ( 1) B 6 - N 11 /112. BD*( 1) B 5 - N 9 0.63 1.19 0.025 12. BD ( 1) B 6 - N 11 /113. BD*( 1) B 5 - N 11 5.01 1.19 0.069 12. BD ( 1) B 6 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 12. BD ( 1) B 6 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 13. BD ( 1) N 7 - H 8 / 34. RY*( 1) B 4 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 54. RY*( 1) B 6 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 4 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /110. BD*( 1) B 4 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /115. BD*( 1) B 6 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /117. BD*( 1) B 6 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 34. RY*( 1) B 4 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 44. RY*( 1) B 5 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 4 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /110. BD*( 1) B 4 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /112. BD*( 1) B 5 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /113. BD*( 1) B 5 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 44. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 54. RY*( 1) B 6 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /112. BD*( 1) B 5 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /113. BD*( 1) B 5 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 6 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /117. BD*( 1) B 6 - N 11 1.12 1.12 0.032 16. CR ( 1) B 4 /112. BD*( 1) B 5 - N 9 2.03 7.16 0.108 16. CR ( 1) B 4 /115. BD*( 1) B 6 - N 7 2.03 7.16 0.108 16. CR ( 1) B 4 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 16. CR ( 1) B 4 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 5 /110. BD*( 1) B 4 - N 9 2.03 7.16 0.108 17. CR ( 1) B 5 /117. BD*( 1) B 6 - N 11 2.03 7.16 0.108 17. CR ( 1) B 5 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 6 /109. BD*( 1) B 4 - N 7 2.03 7.16 0.108 18. CR ( 1) B 6 /113. BD*( 1) B 5 - N 11 2.03 7.16 0.108 18. CR ( 1) B 6 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 18. CR ( 1) B 6 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 19. CR ( 1) N 7 / 35. RY*( 2) B 4 1.82 14.56 0.145 19. CR ( 1) N 7 / 55. RY*( 2) B 6 1.82 14.56 0.145 19. CR ( 1) N 7 /109. BD*( 1) B 4 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 6 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 35. RY*( 2) B 4 1.82 14.56 0.145 20. CR ( 1) N 9 / 45. RY*( 2) B 5 1.82 14.56 0.145 20. CR ( 1) N 9 /110. BD*( 1) B 4 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /112. BD*( 1) B 5 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 45. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 / 55. RY*( 2) B 6 1.82 14.56 0.145 21. CR ( 1) N 11 /113. BD*( 1) B 5 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /117. BD*( 1) B 6 - N 11 0.75 14.64 0.094 111. BD*( 2) B 4 - N 9 / 36. RY*( 3) B 4 0.52 1.51 0.084 111. BD*( 2) B 4 - N 9 / 40. RY*( 7) B 4 1.61 0.75 0.104 114. BD*( 2) B 5 - N 11 / 46. RY*( 3) B 5 0.52 1.51 0.084 114. BD*( 2) B 5 - N 11 / 50. RY*( 7) B 5 1.61 0.75 0.104 116. BD*( 2) B 6 - N 7 / 56. RY*( 3) B 6 0.52 1.51 0.084 116. BD*( 2) B 6 - N 7 / 60. RY*( 7) B 6 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 5 1.98670 -0.40389 110(v),117(v),92(v),78(v) 2. BD ( 1) H 2 - B 6 1.98670 -0.40389 113(v),109(v),64(v),92(v) 3. BD ( 1) H 3 - B 4 1.98670 -0.40389 115(v),112(v),78(v),64(v) 4. BD ( 1) B 4 - N 7 1.98437 -0.68876 115(g),119(v),118(g),107(v) 55(v),117(v) 5. BD ( 1) B 4 - N 9 1.98437 -0.68876 112(g),118(v),119(g),106(v) 45(v),113(v) 6. BD ( 2) B 4 - N 9 1.82091 -0.27141 114(v),50(v),46(v),89(v) 111(g) 7. BD ( 1) B 5 - N 9 1.98437 -0.68876 110(g),120(v),119(g),108(v) 35(v),109(v) 8. BD ( 1) B 5 - N 11 1.98437 -0.68876 117(g),119(v),120(g),107(v) 55(v),115(v) 9. BD ( 2) B 5 - N 11 1.82091 -0.27141 116(v),60(v),56(v),103(v) 114(g) 10. BD ( 1) B 6 - N 7 1.98437 -0.68876 109(g),120(v),118(g),108(v) 35(v),110(v) 11. BD ( 2) B 6 - N 7 1.82091 -0.27141 111(v),40(v),36(v),75(v) 116(g) 12. BD ( 1) B 6 - N 11 1.98437 -0.68876 113(g),118(v),120(g),106(v) 45(v),112(v) 13. BD ( 1) N 7 - H 8 1.98494 -0.61483 110(v),117(v),109(g),115(g) 34(v),54(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61483 113(v),109(v),110(g),112(g) 44(v),34(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61483 115(v),112(v),113(g),117(g) 54(v),44(v) 16. CR ( 1) B 4 1.99917 -6.65244 112(v),115(v),118(v),119(v) 17. CR ( 1) B 5 1.99917 -6.65244 110(v),117(v),119(v),120(v) 18. CR ( 1) B 6 1.99917 -6.65244 109(v),113(v),118(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13093 55(v),35(v),109(g),115(g) 20. CR ( 1) N 9 1.99943 -14.13093 35(v),45(v),110(g),112(g) 21. CR ( 1) N 11 1.99943 -14.13093 45(v),55(v),113(g),117(g) 22. RY*( 1) H 1 0.00025 0.73517 23. RY*( 2) H 1 0.00001 2.96276 24. RY*( 3) H 1 0.00001 2.39944 25. RY*( 4) H 1 0.00001 2.22594 26. RY*( 1) H 2 0.00025 0.73517 27. RY*( 2) H 2 0.00001 2.54035 28. RY*( 3) H 2 0.00001 2.82184 29. RY*( 4) H 2 0.00001 2.22594 30. RY*( 1) H 3 0.00025 0.73517 31. RY*( 2) H 3 0.00001 2.54035 32. RY*( 3) H 3 0.00001 2.82184 33. RY*( 4) H 3 0.00001 2.22594 34. RY*( 1) B 4 0.00332 0.91857 35. RY*( 2) B 4 0.00273 0.42622 36. RY*( 3) B 4 0.00202 1.57580 37. RY*( 4) B 4 0.00072 0.92317 38. RY*( 5) B 4 0.00042 2.00903 39. RY*( 6) B 4 0.00021 2.78010 40. RY*( 7) B 4 0.00012 0.81011 41. RY*( 8) B 4 0.00000 1.14449 42. RY*( 9) B 4 0.00000 2.16635 43. RY*( 10) B 4 0.00001 1.89138 44. RY*( 1) B 5 0.00332 0.91857 45. RY*( 2) B 5 0.00273 0.42622 46. RY*( 3) B 5 0.00202 1.57580 47. RY*( 4) B 5 0.00072 0.92317 48. RY*( 5) B 5 0.00042 2.00903 49. RY*( 6) B 5 0.00021 2.78010 50. RY*( 7) B 5 0.00012 0.81011 51. RY*( 8) B 5 0.00000 2.16874 52. RY*( 9) B 5 0.00000 1.14449 53. RY*( 10) B 5 0.00001 1.88899 54. RY*( 1) B 6 0.00332 0.91857 55. RY*( 2) B 6 0.00273 0.42622 56. RY*( 3) B 6 0.00202 1.57580 57. RY*( 4) B 6 0.00072 0.92317 58. RY*( 5) B 6 0.00042 2.00903 59. RY*( 6) B 6 0.00021 2.78010 60. RY*( 7) B 6 0.00012 0.81011 61. RY*( 8) B 6 0.00000 1.14449 62. RY*( 9) B 6 0.00000 2.16635 63. RY*( 10) B 6 0.00001 1.89138 64. RY*( 1) N 7 0.00156 1.47234 65. RY*( 2) N 7 0.00095 1.19039 66. RY*( 3) N 7 0.00010 2.12689 67. RY*( 4) N 7 0.00009 1.25353 68. RY*( 5) N 7 0.00004 1.98333 69. RY*( 6) N 7 0.00003 2.50509 70. RY*( 7) N 7 0.00002 3.43824 71. RY*( 8) N 7 0.00000 1.51049 72. RY*( 9) N 7 0.00001 2.49546 73. RY*( 10) N 7 0.00001 2.22094 74. RY*( 1) H 8 0.00102 0.69911 75. RY*( 2) H 8 0.00039 2.26813 76. RY*( 3) H 8 0.00035 2.51071 77. RY*( 4) H 8 0.00001 3.01249 78. RY*( 1) N 9 0.00156 1.47234 79. RY*( 2) N 9 0.00095 1.19039 80. RY*( 3) N 9 0.00010 2.12689 81. RY*( 4) N 9 0.00009 1.25353 82. RY*( 5) N 9 0.00004 1.98333 83. RY*( 6) N 9 0.00003 2.50509 84. RY*( 7) N 9 0.00002 3.44172 85. RY*( 8) N 9 0.00000 1.51049 86. RY*( 9) N 9 0.00001 2.49083 87. RY*( 10) N 9 0.00001 2.22210 88. RY*( 1) H 10 0.00102 0.69911 89. RY*( 2) H 10 0.00039 2.26813 90. RY*( 3) H 10 0.00035 2.51071 91. RY*( 4) H 10 0.00001 3.01249 92. RY*( 1) N 11 0.00156 1.47234 93. RY*( 2) N 11 0.00095 1.19039 94. RY*( 3) N 11 0.00010 2.12689 95. RY*( 4) N 11 0.00009 1.25353 96. RY*( 5) N 11 0.00004 1.98333 97. RY*( 6) N 11 0.00003 2.50509 98. RY*( 7) N 11 0.00002 3.44172 99. RY*( 8) N 11 0.00000 1.51049 100. RY*( 9) N 11 0.00001 2.49082 101. RY*( 10) N 11 0.00001 2.22210 102. RY*( 1) H 12 0.00102 0.69911 103. RY*( 2) H 12 0.00039 2.26813 104. RY*( 3) H 12 0.00035 2.51071 105. RY*( 4) H 12 0.00001 3.01249 106. BD*( 1) H 1 - B 5 0.00614 0.50957 107. BD*( 1) H 2 - B 6 0.00614 0.50957 108. BD*( 1) H 3 - B 4 0.00614 0.50957 109. BD*( 1) B 4 - N 7 0.01540 0.50531 110. BD*( 1) B 4 - N 9 0.01540 0.50530 111. BD*( 2) B 4 - N 9 0.17641 0.06324 116(v),114(v),40(g),36(g) 112. BD*( 1) B 5 - N 9 0.01540 0.50531 113. BD*( 1) B 5 - N 11 0.01540 0.50530 114. BD*( 2) B 5 - N 11 0.17641 0.06324 116(v),111(v),50(g),46(g) 115. BD*( 1) B 6 - N 7 0.01540 0.50530 116. BD*( 2) B 6 - N 7 0.17641 0.06324 114(v),111(v),60(g),56(g) 117. BD*( 1) B 6 - N 11 0.01540 0.50531 118. BD*( 1) N 7 - H 8 0.01234 0.49145 119. BD*( 1) N 9 - H 10 0.01234 0.49145 120. BD*( 1) N 11 - H 12 0.01234 0.49145 ------------------------------- Total Lewis 41.27967 ( 98.2849%) Valence non-Lewis 0.67707 ( 1.6121%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.5137 -9.1002 -9.1002 -0.0159 -0.0108 -0.0108 Low frequencies --- 289.2073 289.2073 403.8466 Diagonal vibrational polarizability: 7.3602200 7.3608667 14.1919872 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 E" E" A" Frequencies -- 289.2018 289.2018 403.8466 Red. masses -- 2.9274 2.9274 1.9261 Frc consts -- 0.1443 0.1443 0.1851 IR Inten -- 0.0000 0.0000 23.8577 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.04 0.00 0.00 0.69 0.00 0.00 0.53 2 1 0.00 0.00 0.62 0.00 0.00 -0.31 0.00 0.00 0.53 3 1 0.00 0.00 -0.58 0.00 0.00 -0.38 0.00 0.00 0.53 4 5 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 0.10 5 5 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 0.10 6 5 0.00 0.00 0.20 0.00 0.00 -0.10 0.00 0.00 0.10 7 7 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 -0.13 8 1 0.00 0.00 -0.02 0.00 0.00 0.27 0.00 0.00 0.16 9 7 0.00 0.00 0.22 0.00 0.00 -0.11 0.00 0.00 -0.13 10 1 0.00 0.00 0.24 0.00 0.00 -0.12 0.00 0.00 0.16 11 7 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 -0.13 12 1 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 524.8722 524.8722 708.6077 Red. masses -- 6.4525 6.4525 1.1572 Frc consts -- 1.0473 1.0473 0.3423 IR Inten -- 0.6365 0.6363 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.23 0.00 0.32 0.11 0.00 0.00 0.00 0.13 2 1 -0.16 0.32 0.00 0.23 0.11 0.00 0.00 0.00 -0.09 3 1 -0.08 0.28 0.00 0.27 0.19 0.00 0.00 0.00 -0.03 4 5 0.19 0.12 0.00 0.09 0.30 0.00 0.00 0.00 0.01 5 5 -0.16 -0.12 0.00 0.32 -0.06 0.00 0.00 0.00 -0.05 6 5 -0.19 0.31 0.00 -0.10 -0.09 0.00 0.00 0.00 0.04 7 7 0.16 0.16 0.00 -0.33 0.08 0.00 0.00 0.00 0.07 8 1 0.16 -0.16 0.00 -0.32 -0.08 0.00 0.00 0.00 -0.77 9 7 0.19 -0.31 0.00 0.14 0.11 0.00 0.00 0.00 -0.05 10 1 0.17 -0.32 0.00 -0.17 -0.07 0.00 0.00 0.00 0.57 11 7 -0.23 -0.10 0.00 -0.07 -0.31 0.00 0.00 0.00 -0.02 12 1 0.03 -0.25 0.00 -0.24 -0.21 0.00 0.00 0.00 0.20 7 8 9 E" A" A' Frequencies -- 708.6077 730.9733 864.5299 Red. masses -- 1.1572 1.2615 7.4074 Frc consts -- 0.3423 0.3971 3.2619 IR Inten -- 0.0000 60.3442 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.04 0.00 0.00 0.08 -0.02 0.00 0.00 2 1 0.00 0.00 0.09 0.00 0.00 0.08 0.01 -0.02 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.01 0.02 0.00 4 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 5 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 6 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.01 0.00 7 7 0.00 0.00 0.02 0.00 0.00 0.02 0.41 0.00 0.00 8 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.41 0.00 0.00 9 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.20 0.35 0.00 10 1 0.00 0.00 -0.56 0.00 0.00 0.56 -0.21 0.36 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.20 -0.35 0.00 12 1 0.00 0.00 0.77 0.00 0.00 0.56 -0.21 -0.36 0.00 10 11 12 E" E" A" Frequencies -- 927.7979 927.7979 936.9386 Red. masses -- 1.4794 1.4794 1.4560 Frc consts -- 0.7503 0.7503 0.7531 IR Inten -- 0.0000 0.0000 235.3909 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.57 0.00 0.00 -0.53 0.00 0.00 0.49 2 1 0.00 0.00 0.74 0.00 0.00 -0.23 0.00 0.00 0.49 3 1 0.00 0.00 -0.17 0.00 0.00 0.76 0.00 0.00 0.49 4 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 5 5 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.10 6 5 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.10 7 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 8 1 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 -0.27 9 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 10 1 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.27 11 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 12 1 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.27 13 14 15 E' E' A' Frequencies -- 944.7353 944.7353 945.0118 Red. masses -- 1.6476 1.6476 5.7230 Frc consts -- 0.8664 0.8664 3.0112 IR Inten -- 0.0042 0.0043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.22 0.00 0.04 0.67 0.00 0.42 0.00 0.00 2 1 0.58 0.37 0.00 0.19 -0.04 0.00 -0.21 0.36 0.00 3 1 0.35 -0.32 0.00 -0.50 0.18 0.00 -0.21 -0.36 0.00 4 5 0.01 -0.12 0.00 -0.11 -0.04 0.00 -0.20 -0.34 0.00 5 5 -0.13 0.03 0.00 0.04 0.10 0.00 0.40 0.00 0.00 6 5 0.08 0.08 0.00 0.08 -0.10 0.00 -0.20 0.34 0.00 7 7 -0.08 0.02 0.00 0.03 0.05 0.00 0.01 0.00 0.00 8 1 -0.09 0.10 0.00 0.03 0.31 0.00 -0.01 0.00 0.00 9 7 0.03 0.04 0.00 0.05 -0.07 0.00 0.00 0.01 0.00 10 1 0.27 0.18 0.00 0.10 -0.05 0.00 0.01 -0.01 0.00 11 7 -0.01 -0.07 0.00 -0.06 -0.03 0.00 0.00 -0.01 0.00 12 1 0.15 -0.17 0.00 -0.24 0.07 0.00 0.01 0.01 0.00 16 17 18 A' E' E' Frequencies -- 1051.9726 1080.6353 1080.6353 Red. masses -- 1.0304 1.2584 1.2584 Frc consts -- 0.6718 0.8658 0.8658 IR Inten -- 0.0000 0.2052 0.2054 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.49 0.00 0.02 -0.48 0.00 -0.05 -0.19 0.00 2 1 -0.43 -0.25 0.00 -0.04 -0.08 0.00 -0.45 -0.25 0.00 3 1 0.43 -0.25 0.00 0.33 -0.23 0.00 -0.30 0.13 0.00 4 5 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.03 -0.03 0.00 5 5 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.05 -0.01 0.00 6 5 0.01 0.00 0.00 0.02 -0.05 0.00 -0.02 0.00 0.00 7 7 0.00 0.02 0.00 0.01 0.09 0.00 -0.03 0.03 0.00 8 1 0.00 0.30 0.00 0.01 0.58 0.00 -0.03 0.22 0.00 9 7 -0.02 -0.01 0.00 0.03 -0.02 0.00 0.08 0.05 0.00 10 1 -0.26 -0.15 0.00 0.10 0.02 0.00 0.52 0.31 0.00 11 7 0.02 -0.01 0.00 -0.08 0.02 0.00 0.04 -0.05 0.00 12 1 0.26 -0.15 0.00 -0.43 0.22 0.00 0.32 -0.22 0.00 19 20 21 A' A' E' Frequencies -- 1245.7035 1313.9625 1400.2749 Red. masses -- 4.3213 1.4710 1.9461 Frc consts -- 3.9509 1.4963 2.2482 IR Inten -- 0.0000 0.0000 10.5472 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.29 0.00 0.00 -0.25 0.00 0.04 -0.43 0.00 2 1 0.25 0.14 0.00 0.21 0.12 0.00 0.00 -0.12 0.00 3 1 -0.25 0.14 0.00 -0.21 0.12 0.00 0.29 -0.24 0.00 4 5 0.25 -0.14 0.00 -0.01 0.01 0.00 -0.16 0.04 0.00 5 5 0.00 0.29 0.00 0.00 -0.01 0.00 0.03 0.19 0.00 6 5 -0.25 -0.14 0.00 0.01 0.01 0.00 0.06 -0.05 0.00 7 7 0.00 0.15 0.00 0.00 -0.11 0.00 0.03 0.07 0.00 8 1 0.00 0.38 0.00 0.00 0.51 0.00 0.03 -0.56 0.00 9 7 -0.13 -0.07 0.00 0.09 0.05 0.00 0.05 -0.07 0.00 10 1 -0.33 -0.19 0.00 -0.44 -0.26 0.00 -0.02 -0.11 0.00 11 7 0.13 -0.07 0.00 -0.09 0.05 0.00 -0.08 -0.01 0.00 12 1 0.33 -0.19 0.00 0.44 -0.26 0.00 0.39 -0.29 0.00 22 23 24 E' E' E' Frequencies -- 1400.2749 1492.3748 1492.3748 Red. masses -- 1.9461 4.2448 4.2448 Frc consts -- 2.2482 5.5701 5.5701 IR Inten -- 10.5446 494.3170 494.3137 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.18 0.00 0.13 0.18 0.00 0.15 -0.17 0.00 2 1 -0.41 -0.22 0.00 0.05 -0.19 0.00 -0.23 -0.08 0.00 3 1 -0.28 0.07 0.00 -0.24 0.07 0.00 0.03 0.20 0.00 4 5 0.08 -0.11 0.00 0.19 -0.17 0.00 0.15 0.10 0.00 5 5 -0.07 0.08 0.00 0.12 -0.20 0.00 0.13 0.18 0.00 6 5 0.17 0.11 0.00 0.13 -0.12 0.00 0.21 0.16 0.00 7 7 -0.08 0.03 0.00 -0.06 0.21 0.00 -0.07 -0.19 0.00 8 1 -0.08 -0.24 0.00 -0.06 -0.45 0.00 -0.07 0.41 0.00 9 7 0.06 0.05 0.00 -0.10 0.05 0.00 -0.23 -0.16 0.00 10 1 -0.53 -0.29 0.00 0.07 0.14 0.00 0.52 0.28 0.00 11 7 0.01 -0.08 0.00 -0.22 0.16 0.00 -0.12 -0.04 0.00 12 1 -0.35 0.12 0.00 0.51 -0.26 0.00 0.11 -0.17 0.00 25 26 27 E' E' A' Frequencies -- 2640.1956 2640.1956 2650.1232 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5123 4.5123 4.5556 IR Inten -- 283.7461 283.7173 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.00 0.79 0.00 0.00 0.57 0.00 0.00 2 1 -0.39 0.68 0.00 0.10 -0.19 0.00 -0.29 0.50 0.00 3 1 0.29 0.50 0.00 0.28 0.50 0.00 -0.29 -0.50 0.00 4 5 -0.03 -0.05 0.00 -0.03 -0.05 0.00 0.03 0.05 0.00 5 5 0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 6 5 0.04 -0.06 0.00 -0.01 0.02 0.00 0.03 -0.05 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 28 29 30 A' E' E' Frequencies -- 3641.6991 3643.5208 3643.5208 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4139 8.4169 8.4169 IR Inten -- 0.0000 39.7295 39.7318 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 8 1 0.58 0.00 0.00 0.71 0.00 0.00 -0.40 0.00 0.00 9 7 0.02 -0.04 0.00 -0.03 0.04 0.00 -0.02 0.03 0.00 10 1 -0.29 0.50 0.00 0.35 -0.61 0.00 0.21 -0.36 0.00 11 7 0.02 0.04 0.00 0.00 0.00 0.00 0.03 0.05 0.00 12 1 -0.29 -0.50 0.00 0.00 0.01 0.00 -0.41 -0.71 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 5 and mass 11.00931 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 5 and mass 11.00931 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.51942 342.51942 685.03883 X 0.50193 0.86491 0.00000 Y 0.86491 -0.50193 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12644 Rotational constants (GHZ): 5.26902 5.26902 2.63451 Zero-point vibrational energy 245768.0 (Joules/Mol) 58.73995 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.10 416.10 581.04 755.17 755.17 (Kelvin) 1019.53 1019.53 1051.71 1243.86 1334.89 1334.89 1348.04 1359.26 1359.26 1359.66 1513.55 1554.79 1554.79 1792.29 1890.50 2014.68 2014.68 2147.19 2147.19 3798.65 3798.65 3812.93 5239.59 5242.21 5242.21 Zero-point correction= 0.093608 (Hartree/Particle) Thermal correction to Energy= 0.098822 Thermal correction to Enthalpy= 0.099766 Thermal correction to Gibbs Free Energy= 0.066517 Sum of electronic and zero-point Energies= -242.590980 Sum of electronic and thermal Energies= -242.585766 Sum of electronic and thermal Enthalpies= -242.584822 Sum of electronic and thermal Free Energies= -242.618071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.012 20.455 69.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 23.705 Vibrational 60.234 14.493 7.180 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.253663D-30 -30.595743 -70.449301 Total V=0 0.288994D+13 12.460889 28.692257 Vib (Bot) 0.261295D-42 -42.582869 -98.050680 Vib (Bot) 1 0.661533D+00 -0.179449 -0.413196 Vib (Bot) 2 0.661533D+00 -0.179449 -0.413196 Vib (Bot) 3 0.440101D+00 -0.356448 -0.820752 Vib (Bot) 4 0.306154D+00 -0.514060 -1.183668 Vib (Bot) 5 0.306154D+00 -0.514060 -1.183668 Vib (V=0) 0.297689D+01 0.473762 1.090878 Vib (V=0) 1 0.132923D+01 0.123601 0.284601 Vib (V=0) 2 0.132923D+01 0.123601 0.284601 Vib (V=0) 3 0.116610D+01 0.066736 0.153664 Vib (V=0) 4 0.108629D+01 0.035944 0.082764 Vib (V=0) 5 0.108629D+01 0.035944 0.082764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.338273D+05 4.529268 10.429025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000143 -0.000033490 0.000000000 2 1 0.000029075 0.000016621 0.000000000 3 1 -0.000028932 0.000016869 0.000000000 4 5 0.000044207 -0.000050457 0.000000000 5 5 0.000021594 0.000063513 0.000000000 6 5 -0.000065801 -0.000013056 0.000000000 7 7 0.000012894 0.000035144 0.000000000 8 1 0.000003475 0.000002651 0.000000000 9 7 -0.000036883 -0.000006405 0.000000000 10 1 -0.000004034 0.000001684 0.000000000 11 7 0.000023989 -0.000028739 0.000000000 12 1 0.000000559 -0.000004335 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065801 RMS 0.000024225 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 --- 0.00859 0.00859 0.01375 0.02642 0.03931 Eigenvalues --- 0.03931 0.04349 0.04710 0.04710 0.05458 Eigenvalues --- 0.05458 0.08136 0.08136 0.13845 0.16565 Eigenvalues --- 0.16565 0.17012 0.17471 0.22371 0.32868 Eigenvalues --- 0.32868 0.60014 0.60014 0.71533 0.74253 Eigenvalues --- 0.99813 0.99813 1.15157 1.15157 1.15392 Angle between quadratic step and forces= 37.58 degrees. ClnCor: largest displacement from symmetrization is 1.04D-12 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 Y1 -5.00004 -0.00003 0.00000 -0.00006 -0.00006 -5.00010 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33016 0.00003 0.00000 0.00005 0.00004 4.33020 Y2 2.50002 0.00002 0.00000 0.00005 0.00005 2.50007 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -4.33016 -0.00003 0.00000 -0.00006 -0.00007 -4.33023 Y3 2.50002 0.00002 0.00000 0.00002 0.00001 2.50003 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.37438 0.00004 0.00000 0.00005 0.00005 -2.37433 Y4 1.37085 -0.00005 0.00000 -0.00008 -0.00008 1.37077 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00002 0.00000 0.00004 0.00005 0.00005 Y5 -2.74170 0.00006 0.00000 0.00008 0.00008 -2.74161 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.37438 -0.00007 0.00000 -0.00009 -0.00009 2.37428 Y6 1.37085 -0.00001 0.00000 -0.00001 0.00000 1.37085 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 Y7 2.66339 0.00004 0.00000 0.00009 0.00009 2.66348 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00006 0.00005 0.00005 Y8 4.57145 0.00000 0.00000 0.00009 0.00009 4.57154 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30656 -0.00004 0.00000 -0.00008 -0.00008 -2.30664 Y9 -1.33169 -0.00001 0.00000 -0.00004 -0.00004 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.95899 0.00000 0.00000 -0.00011 -0.00010 -3.95909 Y10 -2.28572 0.00000 0.00000 0.00001 0.00000 -2.28573 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30656 0.00002 0.00000 0.00007 0.00008 2.30664 Y11 -1.33169 -0.00003 0.00000 -0.00005 -0.00005 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 3.95899 0.00000 0.00000 0.00005 0.00005 3.95904 Y12 -2.28572 0.00000 0.00000 -0.00009 -0.00009 -2.28581 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.800961D-08 Optimization completed. -- Stationary point found. 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SMITH Job cpu time: 0 days 0 hours 5 minutes 18.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 23:04:07 2018.