Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046919/Gau-31742.inp" -scrdir="/home/scan-user-1/run/10046919/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31743. 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: ES64L-G09RevD.01 24-Apr-2013 4-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1661317.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- Borazine freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13006 -1.56959 0.00002 H 0.26902 -2.40422 0.00002 H 2.42434 -1.05989 0.0001 H 1.94761 1.4351 0.00002 H -0.29428 2.62948 -0.00005 H -2.21664 0.96913 0.00002 B -0.16136 1.44196 -0.00002 B 1.32946 -0.58125 0.00002 B -1.1681 -0.86072 0. N -1.29146 0.56461 0.00003 N 1.1347 0.83613 -0.00001 N 0.15676 -1.40073 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.130057 -1.569594 0.000021 2 1 0 0.269016 -2.404220 0.000022 3 1 0 2.424343 -1.059894 0.000102 4 1 0 1.947610 1.435100 0.000021 5 1 0 -0.294280 2.629480 -0.000047 6 1 0 -2.216640 0.969129 0.000019 7 5 0 -0.161358 1.441959 -0.000015 8 5 0 1.329461 -0.581248 0.000024 9 5 0 -1.168100 -0.860718 0.000004 10 7 0 -1.291458 0.564607 0.000026 11 7 0 1.134698 0.836126 -0.000012 12 7 0 0.156759 -1.400728 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540109 0.000000 3 H 4.582832 2.540206 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582827 5.065120 4.582837 2.540200 0.000000 6 H 2.540199 4.190223 5.065141 4.190239 2.540125 7 B 3.597948 3.870183 3.597932 2.108979 1.194937 8 B 3.597929 2.108974 1.194935 2.108973 3.597959 9 B 1.194934 2.108957 3.597960 3.870198 3.597922 10 N 2.293046 3.353955 4.055389 3.354001 2.293047 11 N 4.055381 3.353990 2.293050 1.009750 2.293054 12 N 2.293042 1.009751 2.293056 3.353963 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 3.870207 2.513147 0.000000 9 B 2.108975 2.513136 2.513148 0.000000 10 N 1.009752 1.430690 2.860455 1.430653 0.000000 11 N 3.353976 1.430662 1.430693 2.860447 2.441302 12 N 3.353989 2.860431 1.430656 1.430686 2.441285 11 12 11 N 0.000000 12 N 2.441287 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.106547 -1.601008 0.000021 2 1 0 0.304638 -2.399966 0.000022 3 1 0 2.439793 -1.023827 0.000102 4 1 0 1.926115 1.463823 0.000021 5 1 0 -0.333240 2.624827 -0.000047 6 1 0 -2.230767 0.936152 0.000019 7 5 0 -0.182723 1.439408 -0.000015 8 5 0 1.337934 -0.561470 0.000024 9 5 0 -1.155208 -0.877945 0.000004 10 7 0 -1.299688 0.545394 0.000026 11 7 0 1.122174 0.852860 -0.000012 12 7 0 0.177513 -1.398249 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684376 5.2683771 2.6342037 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 197.7427420913 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684599168 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.43D+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 4.09D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.28D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.61D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.02D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.83D-14 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-15 Solved reduced A of dimension 209 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 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28695 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30854 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98902 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00001 0.00001 -0.00057 0.00004 2 2S 0.00000 0.00002 0.00005 0.00412 -0.00004 3 3PX -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 4 3PY 0.00001 -0.00001 -0.00001 -0.00002 0.00007 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00017 0.00010 0.00011 -0.00023 -0.00002 7 2S -0.00031 -0.00020 -0.00027 0.00024 -0.00041 8 3PX 0.00001 0.00001 0.00000 0.00000 -0.00022 9 3PY -0.00009 -0.00004 -0.00002 0.00023 -0.00024 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00062 0.00051 12 2S 0.00001 0.00001 0.00006 0.00409 0.00024 13 3PX 0.00001 0.00000 0.00002 0.00001 0.00015 14 3PY 0.00000 0.00001 -0.00001 0.00000 -0.00001 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 -0.00013 0.00018 -0.00022 0.00000 17 2S 0.00002 0.00021 -0.00040 0.00029 0.00002 18 3PX -0.00001 -0.00006 0.00005 -0.00021 -0.00034 19 3PY 0.00000 -0.00005 0.00004 -0.00015 0.00044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 0.00000 0.00001 -0.00063 -0.00052 22 2S 0.00000 0.00001 0.00006 0.00408 -0.00037 23 3PX 0.00000 0.00001 0.00000 0.00000 -0.00002 24 3PY -0.00001 0.00000 0.00002 0.00001 -0.00015 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00013 0.00014 0.00012 -0.00023 0.00002 27 2S 0.00023 -0.00027 -0.00028 0.00024 0.00038 28 3PX 0.00007 -0.00006 -0.00002 0.00023 0.00030 29 3PY -0.00003 0.00003 0.00001 -0.00006 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.60758 0.71348 32 2S -0.00010 0.00001 0.00023 0.03472 0.04062 33 2PX 0.00017 -0.00043 0.00014 0.00020 0.00020 34 2PY 0.00016 -0.00007 -0.00029 -0.00165 -0.00117 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00041 0.00003 -0.00059 -0.00502 -0.00861 37 3PX -0.00012 0.00033 -0.00009 0.00064 0.00008 38 3PY -0.00015 0.00001 0.00009 -0.00548 0.00274 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00013 -0.00004 0.00028 -0.00517 -0.00616 41 4YY -0.00006 0.00005 0.00006 -0.00480 -0.00680 42 4ZZ 0.00004 0.00000 -0.00007 -0.00623 -0.00738 43 4XY -0.00010 0.00020 -0.00002 -0.00008 0.00030 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.59368 -0.68862 47 2S 0.00011 -0.00001 0.00022 0.03393 -0.03921 48 2PX -0.00025 -0.00012 -0.00023 -0.00151 0.00105 49 2PY -0.00021 -0.00035 0.00023 0.00063 -0.00051 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00041 0.00014 -0.00057 -0.00485 0.00825 52 3PX 0.00020 0.00004 0.00005 -0.00515 -0.00242 53 3PY 0.00015 0.00028 -0.00012 0.00210 0.00046 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00014 0.00009 0.00006 -0.00473 0.00634 56 4YY 0.00005 -0.00014 0.00027 -0.00498 0.00615 57 4ZZ -0.00004 0.00001 -0.00006 -0.00609 0.00712 58 4XY 0.00015 0.00011 0.00004 -0.00019 -0.00045 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.51406 -0.04802 62 2S 0.00003 0.00017 0.00018 0.02940 -0.00274 63 2PX 0.00032 0.00015 0.00018 0.00120 -0.00001 64 2PY -0.00036 0.00020 0.00015 0.00091 -0.00014 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00060 -0.00039 -0.00389 0.00055 67 3PX -0.00024 -0.00010 -0.00002 0.00467 0.00062 68 3PY 0.00027 -0.00014 -0.00003 0.00354 -0.00070 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00021 0.00010 0.00010 -0.00407 0.00007 71 4YY -0.00016 0.00020 0.00015 -0.00420 0.00079 72 4ZZ -0.00001 -0.00006 -0.00005 -0.00527 0.00050 73 4XY -0.00008 -0.00009 -0.00008 0.00027 0.00014 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 -0.60967 0.63314 0.46116 -0.00006 -0.00024 77 2S -0.02136 0.02221 0.01625 0.00098 -0.00014 78 2PX 0.00026 -0.00027 -0.00018 0.00035 0.00015 79 2PY -0.00011 0.00011 0.00008 -0.00013 0.00009 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00277 0.00284 0.00196 -0.00858 0.00111 82 3PX -0.00008 0.00004 -0.00011 -0.00459 -0.00121 83 3PY 0.00005 0.00000 0.00004 0.00170 -0.00136 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00515 -0.00535 -0.00398 0.00014 -0.00025 86 4YY 0.00526 -0.00550 -0.00402 0.00035 -0.00035 87 4ZZ 0.00521 -0.00540 -0.00390 0.00066 0.00003 88 4XY 0.00009 -0.00005 -0.00004 0.00016 0.00021 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.06545 -0.62352 0.76953 -0.00009 -0.00001 92 2S -0.00229 -0.02183 0.02705 0.00096 -0.00002 93 2PX -0.00003 -0.00024 0.00027 -0.00031 -0.00016 94 2PY -0.00002 -0.00018 0.00021 -0.00023 0.00021 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00031 -0.00287 0.00336 -0.00846 0.00017 97 3PX 0.00000 0.00011 0.00006 0.00397 0.00190 98 3PY 0.00003 0.00008 0.00004 0.00298 -0.00254 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00058 0.00528 -0.00662 0.00017 0.00027 101 4YY 0.00053 0.00535 -0.00666 0.00026 -0.00031 102 4ZZ 0.00056 0.00534 -0.00654 0.00066 -0.00001 103 4XY -0.00002 -0.00011 0.00009 -0.00021 -0.00010 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 0.78054 0.44226 0.42473 -0.00006 0.00025 107 2S 0.02736 0.01552 0.01497 0.00098 0.00012 108 2PX 0.00005 0.00003 0.00002 -0.00003 -0.00011 109 2PY -0.00036 -0.00020 -0.00018 0.00037 -0.00013 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00353 0.00197 0.00179 -0.00860 -0.00094 112 3PX -0.00002 0.00002 0.00001 0.00044 0.00134 113 3PY 0.00009 0.00002 -0.00012 -0.00486 0.00094 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00679 -0.00386 -0.00372 0.00042 0.00024 116 4YY -0.00657 -0.00374 -0.00366 0.00009 0.00038 117 4ZZ -0.00667 -0.00377 -0.00359 0.00066 -0.00005 118 4XY -0.00005 0.00001 -0.00002 0.00007 -0.00018 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 1 1 H 1S -0.00064 0.01313 0.00151 -0.01359 -0.01442 2 2S -0.00007 -0.00099 -0.00022 0.00200 -0.00444 3 3PX 0.00013 0.00143 -0.00083 -0.00179 -0.00175 4 3PY 0.00010 0.00109 0.00148 -0.00113 -0.00133 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 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118 4XY 0.00000 0.00000 0.00028 119 4XZ 0.00000 0.00000 0.00000 0.00011 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00341 4 3PY 0.00215 5 3PZ 0.00052 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.00613 9 3PY 0.01415 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00442 14 3PY 0.00113 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.01125 19 3PY 0.00903 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55190 23 3PX 0.00050 24 3PY 0.00505 25 3PZ 0.00052 26 6 H 1S 0.52086 27 2S 0.20148 28 3PX 0.01304 29 3PY 0.00724 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.60046 34 2PY 0.64531 35 2PZ 0.25162 36 3S 0.24548 37 3PX 0.04058 38 3PY 0.11780 39 3PZ 0.16729 40 4XX 0.02931 41 4YY 0.02291 42 4ZZ -0.02133 43 4XY 0.03279 44 4XZ 0.01614 45 4YZ 0.00567 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.63912 49 2PY 0.60665 50 2PZ 0.25162 51 3S 0.24549 52 3PX 0.10713 53 3PY 0.05126 54 3PZ 0.16730 55 4XX 0.02478 56 4YY 0.02940 57 4ZZ -0.02133 58 4XY 0.03083 59 4XZ 0.00711 60 4YZ 0.01469 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.62908 64 2PY 0.61669 65 2PZ 0.25163 66 3S 0.24548 67 3PX 0.08987 68 3PY 0.06852 69 3PZ 0.16729 70 4XX 0.02712 71 4YY 0.02889 72 4ZZ -0.02133 73 4XY 0.02900 74 4XZ 0.00945 75 4YZ 0.01235 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.81883 79 2PY 0.87536 80 2PZ 0.86380 81 3S 0.79863 82 3PX 0.34785 83 3PY 0.33751 84 3PZ 0.68627 85 4XX -0.00490 86 4YY -0.00436 87 4ZZ -0.01870 88 4XY 0.00561 89 4XZ 0.00064 90 4YZ 0.00105 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.83629 94 2PY 0.85789 95 2PZ 0.86380 96 3S 0.79865 97 3PX 0.34465 98 3PY 0.34072 99 3PZ 0.68627 100 4XX -0.00579 101 4YY -0.00559 102 4ZZ -0.01870 103 4XY 0.00774 104 4XZ 0.00077 105 4YZ 0.00092 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.88616 109 2PY 0.80803 110 2PZ 0.86380 111 3S 0.79863 112 3PX 0.33555 113 3PY 0.34981 114 3PZ 0.68626 115 4XX -0.00312 116 4YY -0.00387 117 4ZZ -0.01870 118 4XY 0.00334 119 4XZ 0.00112 120 4YZ 0.00056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779578 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779579 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455295 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779579 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455295 7 B 0.002907 0.000832 0.002907 -0.030041 0.383123 -0.030042 8 B 0.002907 -0.030044 0.383124 -0.030042 0.002907 0.000832 9 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030043 10 N -0.037324 0.002242 -0.000062 0.002242 -0.037327 0.356185 11 N -0.000062 0.002242 -0.037327 0.356184 -0.037325 0.002242 12 N -0.037327 0.356186 -0.037322 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.002907 0.383124 -0.037324 -0.000062 -0.037327 2 H 0.000832 -0.030044 -0.030042 0.002242 0.002242 0.356186 3 H 0.002907 0.383124 0.002907 -0.000062 -0.037327 -0.037322 4 H -0.030041 -0.030042 0.000832 0.002242 0.356184 0.002242 5 H 0.383123 0.002907 0.002907 -0.037327 -0.037325 -0.000062 6 H -0.030042 0.000832 -0.030043 0.356185 0.002242 0.002242 7 B 3.477651 -0.009029 -0.009025 0.460169 0.460180 -0.017039 8 B -0.009029 3.477668 -0.009023 -0.017040 0.460161 0.460195 9 B -0.009025 -0.009023 3.477654 0.460188 -0.017039 0.460165 10 N 0.460169 -0.017040 0.460188 6.335056 -0.026636 -0.026637 11 N 0.460180 0.460161 -0.017039 -0.026636 6.335085 -0.026642 12 N -0.017039 0.460195 0.460165 -0.026637 -0.026642 6.335043 Mulliken charges: 1 1 H -0.086723 2 H 0.250385 3 H -0.086727 4 H 0.250385 5 H -0.086724 6 H 0.250386 7 B 0.307407 8 B 0.307383 9 B 0.307393 10 N -0.471056 11 N -0.471065 12 N -0.471044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220683 8 B 0.220656 9 B 0.220670 10 N -0.220669 11 N -0.220680 12 N -0.220659 APT charges: 1 1 H -0.206394 2 H 0.188878 3 H -0.206388 4 H 0.188871 5 H -0.206393 6 H 0.188874 7 B 0.837936 8 B 0.837993 9 B 0.837991 10 N -0.820461 11 N -0.820441 12 N -0.820465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631543 8 B 0.631605 9 B 0.631597 10 N -0.631587 11 N -0.631571 12 N -0.631587 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2432 ZZ= -36.8218 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3221 YYY= -13.3716 ZZZ= 0.0000 XYY= 5.3218 XXY= 13.3716 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8723 YYYY= -303.8705 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= -0.0006 YYYX= 0.0005 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2905 XXZZ= -61.7562 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977427420913D+02 E-N=-9.594876815125D+02 KE= 2.403795290228D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315469 21.954832 2 O -14.315468 21.954827 3 O -14.315465 21.954769 4 O -6.746803 10.796642 5 O -6.746795 10.794928 6 O -6.746794 10.794935 7 O -0.888514 1.824983 8 O -0.835121 1.979205 9 O -0.835119 1.979203 10 O -0.551318 1.276457 11 O -0.524547 1.473067 12 O -0.524545 1.473059 13 O -0.433999 1.481267 14 O -0.433997 1.481275 15 O -0.431976 1.596570 16 O -0.386488 0.902873 17 O -0.361298 1.143108 18 O -0.319949 1.188440 19 O -0.319947 1.188443 20 O -0.275907 1.475438 21 O -0.275905 1.475444 22 V 0.024217 1.052952 23 V 0.024218 1.052951 24 V 0.089519 1.039950 25 V 0.118239 1.085621 26 V 0.118240 1.085618 27 V 0.124945 1.392375 28 V 0.169002 1.091883 29 V 0.196429 1.111789 30 V 0.196429 1.111787 31 V 0.242525 0.752744 32 V 0.271824 1.069795 33 V 0.271825 1.069801 34 V 0.286953 1.027065 35 V 0.345615 1.607833 36 V 0.345623 1.607891 37 V 0.421029 1.588806 38 V 0.454978 1.253640 39 V 0.454978 1.253640 40 V 0.479114 1.517024 41 V 0.479117 1.517016 42 V 0.500838 1.391335 43 V 0.553029 2.133032 44 V 0.553030 2.133019 45 V 0.636734 3.007795 46 V 0.670098 2.913793 47 V 0.763914 2.073345 48 V 0.763933 2.073333 49 V 0.790181 2.857761 50 V 0.790182 2.857764 51 V 0.838015 2.552391 52 V 0.838017 2.552370 53 V 0.874255 1.927236 54 V 0.880269 2.876443 55 V 0.884941 2.846272 56 V 0.889109 2.602026 57 V 0.889109 2.602040 58 V 1.020900 2.261555 59 V 1.072194 2.407032 60 V 1.072196 2.407033 61 V 1.093471 2.039153 62 V 1.110810 2.632551 63 V 1.129030 2.032557 64 V 1.209574 2.101113 65 V 1.209576 2.101115 66 V 1.247120 2.313114 67 V 1.247122 2.313113 68 V 1.308545 2.291376 69 V 1.308549 2.291380 70 V 1.310277 2.176823 71 V 1.421701 2.745384 72 V 1.421708 2.745379 73 V 1.498515 2.514566 74 V 1.662681 3.325412 75 V 1.744711 3.159528 76 V 1.744716 3.159536 77 V 1.802643 3.023610 78 V 1.802652 3.023570 79 V 1.847945 2.817958 80 V 1.847949 2.817962 81 V 1.913973 2.886401 82 V 1.932767 3.310357 83 V 1.932771 3.310372 84 V 1.989024 3.270335 85 V 2.148708 3.311190 86 V 2.148712 3.311196 87 V 2.299213 3.603812 88 V 2.325156 3.124083 89 V 2.330688 3.547961 90 V 2.330688 3.547958 91 V 2.347313 3.141235 92 V 2.347314 3.141238 93 V 2.356552 3.796372 94 V 2.376924 3.711594 95 V 2.376925 3.711593 96 V 2.441119 3.419807 97 V 2.472436 3.627343 98 V 2.496158 3.784007 99 V 2.496163 3.783998 100 V 2.598342 3.553880 101 V 2.598344 3.553883 102 V 2.711184 4.140353 103 V 2.711191 4.140370 104 V 2.735242 3.729287 105 V 2.900514 4.501323 106 V 2.900515 4.501312 107 V 2.901287 4.661258 108 V 3.113253 4.563981 109 V 3.148194 4.609147 110 V 3.148198 4.609151 111 V 3.152354 5.005685 112 V 3.442158 5.692293 113 V 3.442164 5.692277 114 V 3.565710 6.697009 115 V 3.629114 7.638131 116 V 3.629116 7.638167 117 V 4.020261 7.867445 118 V 4.166174 9.795204 119 V 4.166179 9.795205 120 V 4.312993 8.870611 Total kinetic energy from orbitals= 2.403795290228D+02 Exact polarizability: 62.446 0.001 62.445 0.000 0.000 27.642 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.291 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine freq Storage needed: 43764 in NPA, 58119 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00027 2.75683 4 H 1 py Ryd( 2p) 0.00016 2.60591 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00035 2.51986 9 H 2 py Ryd( 2p) 0.00053 3.08352 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73746 13 H 3 px Ryd( 2p) 0.00036 2.87884 14 H 3 py Ryd( 2p) 0.00007 2.48389 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00047 2.87963 19 H 4 py Ryd( 2p) 0.00042 2.72375 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.40843 24 H 5 py Ryd( 2p) 0.00041 2.95430 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00051 3.00558 29 H 6 py Ryd( 2p) 0.00038 2.59780 30 H 6 pz Ryd( 2p) 0.00039 2.26809 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77015 34 B 7 S Ryd( 4S) 0.00018 3.14037 35 B 7 px Val( 2p) 0.48344 0.19172 36 B 7 px Ryd( 3p) 0.00483 0.45196 37 B 7 py Val( 2p) 0.75565 0.19949 38 B 7 py Ryd( 3p) 0.00328 0.61909 39 B 7 pz Val( 2p) 0.37016 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00187 2.04384 42 B 7 dxz Ryd( 3d) 0.00117 1.57858 43 B 7 dyz Ryd( 3d) 0.00058 1.50910 44 B 7 dx2y2 Ryd( 3d) 0.00140 2.24293 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77014 49 B 8 S Ryd( 4S) 0.00018 3.14037 50 B 8 px Val( 2p) 0.71802 0.19842 51 B 8 px Ryd( 3p) 0.00349 0.59596 52 B 8 py Val( 2p) 0.52107 0.19279 53 B 8 py Ryd( 3p) 0.00462 0.47506 54 B 8 pz Val( 2p) 0.37017 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44321 56 B 8 dxy Ryd( 3d) 0.00163 2.14548 57 B 8 dxz Ryd( 3d) 0.00066 1.51871 58 B 8 dyz Ryd( 3d) 0.00108 1.56896 59 B 8 dx2y2 Ryd( 3d) 0.00164 2.14129 60 B 8 dz2 Ryd( 3d) 0.00050 1.90432 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 0.77015 64 B 9 S Ryd( 4S) 0.00018 3.14036 65 B 9 px Val( 2p) 0.65717 0.19667 66 B 9 px Ryd( 3p) 0.00384 0.55862 67 B 9 py Val( 2p) 0.58192 0.19454 68 B 9 py Ryd( 3p) 0.00427 0.51242 69 B 9 pz Val( 2p) 0.37016 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44322 71 B 9 dxy Ryd( 3d) 0.00140 2.24084 72 B 9 dxz Ryd( 3d) 0.00079 1.53423 73 B 9 dyz Ryd( 3d) 0.00095 1.55345 74 B 9 dx2y2 Ryd( 3d) 0.00187 2.04595 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59070 79 N 10 S Ryd( 4S) 0.00002 3.78950 80 N 10 px Val( 2p) 1.50349 -0.23206 81 N 10 px Ryd( 3p) 0.00216 1.26205 82 N 10 py Val( 2p) 1.58443 -0.27293 83 N 10 py Ryd( 3p) 0.00115 1.17346 84 N 10 pz Val( 2p) 1.62704 -0.22313 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00027 2.63831 87 N 10 dxz Ryd( 3d) 0.00007 1.94985 88 N 10 dyz Ryd( 3d) 0.00005 1.97742 89 N 10 dx2y2 Ryd( 3d) 0.00027 2.63476 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) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59064 94 N 11 S Ryd( 4S) 0.00002 3.78954 95 N 11 px Val( 2p) 1.52849 -0.24469 96 N 11 px Ryd( 3p) 0.00185 1.23469 97 N 11 py Val( 2p) 1.55942 -0.26030 98 N 11 py Ryd( 3p) 0.00147 1.20080 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00037 2.71786 102 N 11 dxz Ryd( 3d) 0.00006 1.95838 103 N 11 dyz Ryd( 3d) 0.00005 1.96889 104 N 11 dx2y2 Ryd( 3d) 0.00016 2.55521 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59072 109 N 12 S Ryd( 4S) 0.00002 3.78947 110 N 12 px Val( 2p) 1.59989 -0.28073 111 N 12 px Ryd( 3p) 0.00096 1.15652 112 N 12 py Val( 2p) 1.48802 -0.22426 113 N 12 py Ryd( 3p) 0.00235 1.27899 114 N 12 pz Val( 2p) 1.62704 -0.22313 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00016 2.55344 117 N 12 dxz Ryd( 3d) 0.00004 1.98268 118 N 12 dyz Ryd( 3d) 0.00007 1.94459 119 N 12 dx2y2 Ryd( 3d) 0.00038 2.71964 120 N 12 dz2 Ryd( 3d) 0.00040 2.36135 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43199 0.00000 0.56573 0.00228 0.56801 B 7 0.74697 1.99917 2.23865 0.01521 4.25303 B 8 0.74697 1.99917 2.23866 0.01520 4.25303 B 9 0.74697 1.99917 2.23866 0.01521 4.25303 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09821 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27975 0.72025 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27975 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67700 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72025 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0153 0.0116 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 -0.6288 0.0214 -0.4779 0.0163 0.0000 0.0000 0.0227 0.0000 0.0000 0.0063 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0037 -0.0293 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.1106 -0.0016 0.8713 0.0129 0.0000 0.0000 0.0030 0.0000 0.0000 0.0118 0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0177 0.0074 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7283 -0.0248 -0.3056 0.0104 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0165 -0.0098 4. (1.98495) BD ( 1) H 4 - N 11 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0235 -0.0179 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 0.6992 0.0104 0.5314 0.0079 0.0000 0.0000 0.0117 0.0000 0.0000 0.0033 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0024 -0.0190 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0995 0.0034 0.7836 -0.0267 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0229 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0272 0.0114 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 0.8098 0.0120 -0.3399 -0.0050 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0085 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6435 -0.0578 -0.5173 0.0012 0.0000 0.0000 0.0447 0.0000 0.0000 0.0065 -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 0.5852 -0.0147 0.5213 0.0061 0.0000 0.0000 0.0071 0.0000 0.0000 0.0010 -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 -0.7524 -0.0557 0.3400 -0.0156 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0274 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 0.6968 -0.0127 -0.3585 -0.0095 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0043 0.0085 9. (1.82091) 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 0.0522 -0.0323 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 -0.0040 -0.0024 0.0000 0.0000 10. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1262 -0.0299 -0.8159 -0.0495 0.0000 0.0000 0.0167 0.0000 0.0000 0.0420 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 -0.1588 -0.0126 0.7674 -0.0097 0.0000 0.0000 0.0027 0.0000 0.0000 0.0067 0.0085 11. (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 -0.6707 -0.0143 -0.4815 -0.0560 -0.0001 0.0000 0.0417 0.0000 0.0000 0.0175 -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 0.6589 0.0019 0.4242 -0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 0.0028 -0.0085 12. (1.82091) BD ( 2) B 8 - N 12 ( 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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0541 -0.0291 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0001 0.0046 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 10 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0817 0.0414 -0.8216 -0.0404 0.0000 0.0000 0.0057 0.0000 0.0000 0.0448 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 -0.0379 0.0146 0.7827 -0.0063 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 14. (1.82091) BD ( 2) B 9 - N 10 ( 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 0.0019 0.0614 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0041 -0.0022 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7697 -0.0279 0.2987 0.0507 0.0000 0.0000 0.0280 0.0000 0.0000 -0.0355 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 0.7440 -0.0021 -0.2461 0.0158 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0057 0.0085 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0277 -0.0210 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.06%)p99.99( 99.94%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0151 -0.1186 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9920 0.1259 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.92( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0320 -0.0135 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0952 0.0724 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6051 0.7962 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.91( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0044 0.0345 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.16%)p99.99( 99.84%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1103 0.0462 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3870 0.9221 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.91( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0051 0.1126 -0.0400 -0.8870 0.0000 0.0000 -0.1105 0.0000 0.0000 -0.4281 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0812 0.9886 -0.0103 0.1255 0.0000 0.0000 -0.0130 0.0001 0.0000 0.0034 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0476 0.0162 0.0000 0.9919 0.1165 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0037 -0.0215 -0.0295 0.1699 0.0000 0.0000 -0.0797 0.0000 0.0000 -0.3088 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0572 0.0181 0.0073 0.0023 0.0000 0.0000 0.9665 0.0000 0.0000 -0.2494 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0010 0.0170 0.0077 -0.1343 0.0000 0.0001 0.0844 0.0000 0.0000 0.3273 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0580 -0.6036 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 54. (0.00000) RY*( 9) B 7 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.46( 0.26%)d99.99( 99.56%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0372 -0.8245 0.0156 0.3459 0.0000 0.0000 -0.3155 0.0000 0.0000 0.3098 -0.0480 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0317 0.3856 -0.0755 0.9189 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0096 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.3950 0.9173 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 -0.0274 0.1579 0.0115 -0.0663 0.0000 0.0001 -0.2275 0.0000 0.0000 0.2234 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 -0.0001 0.0001 0.0223 0.0070 0.0532 0.0168 0.0000 0.0000 0.6993 0.0000 0.0001 0.7123 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0071 -0.1248 -0.0030 0.0524 0.0000 -0.0004 0.2412 0.0001 0.0000 -0.2368 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0025 0.7952 0.0001 -0.5518 0.2515 -0.0001 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( 36.89%)d 1.71( 63.11%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0321 0.7119 0.0244 0.5410 0.0000 0.0000 0.4260 0.0000 0.0000 0.1184 -0.0480 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0495 -0.6030 -0.0652 0.7934 0.0000 0.0001 0.0036 0.0000 0.0000 -0.0130 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 0.0162 0.0000 -0.5969 0.8007 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 0.0237 -0.1364 0.0180 -0.1036 0.0000 0.0000 0.3072 0.0000 0.0000 0.0854 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 0.0000 0.0000 -0.0349 -0.0110 0.0459 0.0145 0.0000 0.0000 -0.2673 0.0000 0.0000 0.9617 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9214 -0.0061 0.1078 -0.0047 0.0819 0.0000 -0.0002 -0.3257 -0.0001 0.0000 -0.0905 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7952 0.0000 0.4937 0.3521 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0036 -0.8867 0.0015 0.3722 0.0000 0.0000 0.1860 0.0000 0.0000 -0.1826 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.3852 0.0009 0.9176 0.0000 0.0000 -0.0685 0.0000 0.0000 -0.0698 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 -0.0047 -0.0315 0.0020 0.0132 0.0000 0.0000 -0.2706 0.0000 0.0000 0.2658 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 85. (0.00001) RY*(10) N 10 s( 5.29%)p 0.01( 0.04%)d17.90( 94.68%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7658 0.0024 0.5818 0.0000 0.0000 -0.2511 0.0000 0.0000 -0.0698 -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 -0.0006 -0.6021 0.0008 0.7924 0.0000 0.0000 0.0261 0.0000 0.0000 -0.0942 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0040 0.0272 0.0031 0.0207 0.0000 0.0000 0.3655 0.0000 0.0000 0.1014 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 94. (0.00001) RY*( 9) N 11 s( 13.30%)p 0.54( 7.23%)d 5.97( 79.47%) 95. (0.00001) RY*(10) N 11 s( 5.24%)p 0.01( 0.03%)d18.08( 94.73%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0005 0.1210 -0.0039 -0.9541 0.0000 0.0000 0.0651 0.0000 0.0000 0.2524 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9873 0.0001 0.1252 0.0000 0.0000 -0.0947 0.0000 0.0000 0.0245 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 0.1930 0.0006 0.0043 -0.0050 -0.0339 0.0000 0.0000 -0.0949 0.0000 0.0000 -0.3672 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 105. (0.00001) RY*(10) N 12 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0153 -0.0116 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 0.6288 -0.0214 0.4779 -0.0163 0.0000 0.0000 -0.0227 0.0000 0.0000 -0.0063 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0037 -0.0293 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.1106 -0.0016 0.8713 0.0129 0.0000 0.0000 0.0030 0.0000 0.0000 0.0118 0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0177 -0.0074 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7283 0.0248 0.3056 -0.0104 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0165 0.0098 109. (0.01234) BD*( 1) H 4 - N 11 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0235 -0.0179 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 0.6992 0.0104 0.5314 0.0079 0.0000 0.0000 0.0117 0.0000 0.0000 0.0033 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0024 0.0190 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0995 -0.0034 -0.7836 0.0267 0.0000 0.0000 0.0059 0.0000 0.0000 0.0229 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0272 0.0114 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 0.8098 0.0120 -0.3399 -0.0050 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0085 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6435 -0.0578 -0.5173 0.0012 0.0000 0.0000 0.0447 0.0000 0.0000 0.0065 -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 0.5852 -0.0147 0.5213 0.0061 0.0000 0.0000 0.0071 0.0000 0.0000 0.0010 -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 -0.7524 -0.0557 0.3400 -0.0156 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0274 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 0.6968 -0.0127 -0.3585 -0.0095 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0043 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 0.0522 -0.0323 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 -0.0040 -0.0024 0.0000 0.0000 115. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1262 -0.0299 -0.8159 -0.0495 0.0000 0.0000 0.0167 0.0000 0.0000 0.0420 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 -0.1588 -0.0126 0.7674 -0.0097 0.0000 0.0000 0.0027 0.0000 0.0000 0.0067 0.0085 116. (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 -0.6707 -0.0143 -0.4815 -0.0560 -0.0001 0.0000 0.0417 0.0000 0.0000 0.0175 -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 0.6589 0.0019 0.4242 -0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 0.0028 -0.0085 117. (0.17641) BD*( 2) B 8 - N 12 ( 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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0541 -0.0291 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0001 0.0046 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 10 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0817 0.0414 -0.8216 -0.0404 0.0000 0.0000 0.0057 0.0000 0.0000 0.0448 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 -0.0379 0.0146 0.7827 -0.0063 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 119. (0.17641) BD*( 2) B 9 - N 10 ( 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 0.0019 0.0614 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0041 -0.0022 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7697 -0.0279 0.2987 0.0507 0.0000 0.0000 0.0280 0.0000 0.0000 -0.0355 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 0.7440 -0.0021 -0.2461 0.0158 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0057 0.0085 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 218.7 90.0 216.3 2.3 90.0 42.7 4.1 8. BD ( 1) B 7 - N 11 90.0 335.8 90.0 338.1 2.3 90.0 151.7 4.1 9. BD ( 2) B 7 - N 11 90.0 335.8 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 11 90.0 98.7 90.0 96.3 2.3 90.0 282.7 4.1 11. BD ( 1) B 8 - N 12 90.0 215.8 90.0 218.1 2.3 90.0 31.7 4.1 12. BD ( 2) B 8 - N 12 90.0 215.8 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 10 90.0 95.8 90.0 98.1 2.3 90.0 271.7 4.1 14. BD ( 2) B 9 - N 10 90.0 95.8 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 338.7 90.0 336.3 2.3 90.0 162.7 4.1 114. BD*( 2) B 7 - N 11 90.0 335.8 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 215.8 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 10 90.0 95.8 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 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 62. RY*( 7) B 8 1.17 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 /117. BD*( 2) B 8 - N 12 37.56 0.33 0.100 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 10 37.56 0.33 0.100 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 2) B 9 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) B 9 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 10 / 52. RY*( 7) B 7 1.17 1.08 0.033 14. BD ( 2) B 9 - N 10 /114. BD*( 2) B 7 - N 11 37.56 0.33 0.100 14. BD ( 2) B 9 - N 10 /119. BD*( 2) B 9 - N 10 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 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 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 10 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 10 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 9 1.98670 -0.40393 112(v),116(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 118(v),115(v),116(g),120(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40393 120(v),113(v),96(v),86(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61481 112(v),116(v),113(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),118(v),86(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 113(v),120(v),118(g),112(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68869 118(g),109(v),111(g),106(v) 67(v),120(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68872 115(g),111(v),109(g),108(v) 57(v),116(v) 9. BD ( 2) B 7 - N 11 1.82091 -0.27139 117(v),62(v),58(v),35(v) 114(g) 10. BD ( 1) B 8 - N 11 1.98438 -0.68869 113(g),107(v),109(g),110(v) 47(v),112(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68872 120(g),109(v),107(g),106(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82091 -0.27140 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 10 1.98438 -0.68872 112(g),107(v),111(g),110(v) 47(v),113(v) 14. BD ( 2) B 9 - N 10 1.82091 -0.27140 114(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68870 116(g),111(v),107(g),108(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 120(v),113(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65247 112(v),116(v),111(v),107(v) 19. CR ( 1) N 10 1.99943 -14.13097 67(v),47(v),118(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13097 47(v),57(v),113(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),116(g),120(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.75672 24. RY*( 3) H 1 0.00001 2.60568 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69912 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.87861 32. RY*( 3) H 3 0.00001 2.48378 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69913 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51062 37. RY*( 4) H 4 0.00001 3.01237 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.40841 40. RY*( 3) H 5 0.00001 2.95398 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69913 43. RY*( 2) H 6 0.00039 2.26809 44. RY*( 3) H 6 0.00035 2.51062 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91846 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57570 49. RY*( 4) B 7 0.00072 0.92294 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.78015 52. RY*( 7) B 7 0.00012 0.81071 53. RY*( 8) B 7 0.00000 1.14390 54. RY*( 9) B 7 0.00000 2.16889 55. RY*( 10) B 7 0.00001 1.88907 56. RY*( 1) B 8 0.00332 0.91846 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92290 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78018 62. RY*( 7) B 8 0.00012 0.81068 63. RY*( 8) B 8 0.00000 2.16686 64. RY*( 9) B 8 0.00000 1.14393 65. RY*( 10) B 8 0.00001 1.89108 66. RY*( 1) B 9 0.00332 0.91848 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92295 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78015 72. RY*( 7) B 9 0.00012 0.81068 73. RY*( 8) B 9 0.00000 2.16663 74. RY*( 9) B 9 0.00000 1.14394 75. RY*( 10) B 9 0.00001 1.89131 76. RY*( 1) N 10 0.00156 1.47219 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12739 79. RY*( 4) N 10 0.00009 1.25286 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43952 83. RY*( 8) N 10 0.00000 1.51110 84. RY*( 9) N 10 0.00001 2.49264 85. RY*( 10) N 10 0.00001 2.22153 86. RY*( 1) N 11 0.00156 1.47217 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12747 89. RY*( 4) N 11 0.00009 1.25281 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44294 93. RY*( 8) N 11 0.00000 1.51115 94. RY*( 9) N 11 0.00001 2.48799 95. RY*( 10) N 11 0.00001 2.22266 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12743 99. RY*( 4) N 12 0.00009 1.25290 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.43761 103. RY*( 8) N 12 0.00000 1.51106 104. RY*( 9) N 12 0.00001 2.49514 105. RY*( 10) N 12 0.00001 2.22090 106. BD*( 1) H 1 - B 9 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 8 0.00614 0.50974 109. BD*( 1) H 4 - N 11 0.01234 0.49137 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 10 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50518 113. BD*( 1) B 7 - N 11 0.01539 0.50521 114. BD*( 2) B 7 - N 11 0.17641 0.06321 119(v),117(v),52(g),48(g) 115. BD*( 1) B 8 - N 11 0.01539 0.50518 116. BD*( 1) B 8 - N 12 0.01539 0.50521 117. BD*( 2) B 8 - N 12 0.17641 0.06321 114(v),119(v),62(g),58(g) 118. BD*( 1) B 9 - N 10 0.01539 0.50522 119. BD*( 2) B 9 - N 10 0.17641 0.06322 114(v),117(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50518 ------------------------------- Total Lewis 41.27975 ( 98.2851%) Valence non-Lewis 0.67700 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4002 -0.0012 -0.0010 -0.0009 6.1075 8.7467 Low frequencies --- 289.5706 289.6717 404.3335 Diagonal vibrational polarizability: 7.3608018 7.3610055 14.1144753 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 289.5705 289.6717 404.3335 Red. masses -- 2.9243 2.9243 1.9250 Frc consts -- 0.1445 0.1446 0.1854 IR Inten -- 0.0000 0.0000 23.5191 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.69 0.00 0.00 -0.11 0.00 0.00 0.53 2 1 0.00 0.00 -0.17 0.00 0.00 -0.21 0.00 0.00 0.16 3 1 0.00 0.00 -0.25 0.00 0.00 0.65 0.00 0.00 0.53 4 1 0.00 0.00 0.27 0.00 0.00 -0.04 0.00 0.00 0.16 5 1 0.00 0.00 -0.44 0.00 0.00 -0.54 0.00 0.00 0.53 6 1 0.00 0.00 -0.10 0.00 0.00 0.25 0.00 0.00 0.16 7 5 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.10 8 5 0.00 0.00 -0.08 0.00 0.00 0.21 0.00 0.00 0.10 9 5 0.00 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 0.10 10 7 0.00 0.00 -0.09 0.00 0.00 0.23 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.04 0.00 0.00 -0.13 12 7 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0456 525.1117 710.4196 Red. masses -- 6.4515 6.4514 1.1572 Frc consts -- 1.0479 1.0481 0.3441 IR Inten -- 0.6348 0.6343 0.0007 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.27 0.00 -0.23 0.13 0.00 0.00 0.00 0.08 2 1 -0.09 -0.28 0.00 0.16 -0.23 0.00 0.00 0.00 0.80 3 1 0.17 0.20 0.00 -0.30 0.19 0.00 0.00 0.00 0.06 4 1 -0.24 -0.25 0.00 0.19 -0.07 0.00 0.00 0.00 -0.45 5 1 0.14 0.28 0.00 -0.22 0.22 0.00 0.00 0.00 -0.13 6 1 -0.14 -0.13 0.00 0.31 -0.17 0.00 0.00 0.00 -0.34 7 5 -0.12 0.25 0.00 0.07 0.25 0.00 0.00 0.00 0.05 8 5 0.02 -0.15 0.00 -0.34 0.11 0.00 0.00 0.00 -0.02 9 5 0.30 0.18 0.00 -0.01 -0.16 0.00 0.00 0.00 -0.03 10 7 -0.01 0.19 0.00 0.34 -0.10 0.00 0.00 0.00 0.03 11 7 -0.31 -0.17 0.00 -0.02 0.20 0.00 0.00 0.00 0.04 12 7 0.15 -0.25 0.00 -0.10 -0.26 0.00 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 710.5197 732.5312 864.4549 Red. masses -- 1.1572 1.2623 7.4066 Frc consts -- 0.3442 0.3991 3.2610 IR Inten -- 0.0001 59.8319 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.11 0.00 0.00 0.08 -0.02 -0.01 0.00 2 1 0.00 0.00 -0.06 0.00 0.00 0.56 0.05 -0.41 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.02 -0.01 0.00 4 1 0.00 0.00 -0.66 0.00 0.00 0.56 0.33 0.25 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.02 0.00 6 1 0.00 0.00 0.72 0.00 0.00 0.57 -0.38 0.16 0.00 7 5 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.37 0.16 0.00 11 7 0.00 0.00 0.06 0.00 0.00 0.02 0.32 0.25 0.00 12 7 0.00 0.00 0.01 0.00 0.00 0.02 0.05 -0.40 0.00 10 11 12 A A A Frequencies -- 927.5056 927.5190 936.9016 Red. masses -- 1.4801 1.4801 1.4555 Frc consts -- 0.7502 0.7502 0.7528 IR Inten -- 0.0000 0.0002 236.2288 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.51 0.00 0.00 -0.58 0.00 0.00 0.49 2 1 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.28 3 1 0.00 0.00 0.76 0.00 0.00 -0.15 0.00 0.00 0.49 4 1 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.28 5 1 0.00 0.00 -0.25 0.00 0.00 0.74 0.00 0.00 0.49 6 1 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.28 7 5 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.10 8 5 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 -0.10 9 5 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.01 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 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.5192 944.5396 944.9439 Red. masses -- 1.6460 1.6462 5.7226 Frc consts -- 0.8652 0.8653 3.0106 IR Inten -- 0.0039 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 0.43 0.00 0.14 -0.37 0.00 -0.34 -0.25 0.00 2 1 0.03 -0.09 0.00 0.32 0.04 0.00 0.00 -0.01 0.00 3 1 0.30 0.55 0.00 0.01 0.35 0.00 0.39 -0.15 0.00 4 1 -0.21 0.19 0.00 0.04 -0.19 0.00 0.01 0.01 0.00 5 1 0.05 -0.13 0.00 0.70 0.09 0.00 -0.05 0.41 0.00 6 1 0.15 0.25 0.00 -0.02 0.17 0.00 -0.01 0.01 0.00 7 5 0.02 -0.13 0.00 0.11 0.02 0.00 -0.05 0.39 0.00 8 5 0.09 0.07 0.00 -0.09 0.09 0.00 0.37 -0.15 0.00 9 5 -0.11 0.03 0.00 -0.05 -0.11 0.00 -0.32 -0.24 0.00 10 7 0.05 0.02 0.00 -0.06 0.05 0.00 0.01 0.00 0.00 11 7 -0.06 0.00 0.00 -0.04 -0.07 0.00 -0.01 0.00 0.00 12 7 0.01 -0.09 0.00 0.05 0.01 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 1051.8738 1080.6773 1080.7029 Red. masses -- 1.0306 1.2599 1.2598 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.2002 0.1998 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.39 0.00 0.28 -0.40 0.00 -0.14 0.11 0.00 2 1 0.30 0.04 0.00 -0.11 -0.05 0.00 0.60 0.07 0.00 3 1 -0.19 -0.45 0.00 -0.12 -0.38 0.00 -0.17 -0.30 0.00 4 1 -0.18 0.24 0.00 -0.36 0.46 0.00 0.10 -0.18 0.00 5 1 0.49 0.06 0.00 0.10 -0.04 0.00 -0.50 -0.07 0.00 6 1 -0.12 -0.28 0.00 0.20 0.42 0.00 0.13 0.38 0.00 7 5 -0.01 0.00 0.00 0.01 -0.05 0.00 -0.02 -0.01 0.00 8 5 0.00 0.01 0.00 0.02 -0.03 0.00 -0.04 0.00 0.00 9 5 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.04 -0.02 0.00 10 7 -0.01 -0.02 0.00 0.05 0.06 0.00 0.00 0.07 0.00 11 7 -0.01 0.02 0.00 -0.06 0.06 0.00 -0.01 -0.05 0.00 12 7 0.02 0.00 0.00 -0.01 -0.04 0.00 0.09 0.01 0.00 19 20 21 A A A Frequencies -- 1245.3011 1314.1084 1400.1477 Red. masses -- 4.3226 1.4705 1.9483 Frc consts -- 3.9495 1.4961 2.2504 IR Inten -- 0.0000 0.0000 10.9721 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.15 0.19 0.00 -0.02 0.18 0.00 2 1 -0.38 -0.05 0.00 -0.51 -0.06 0.00 0.38 0.12 0.00 3 1 -0.11 -0.26 0.00 -0.09 -0.23 0.00 0.19 0.42 0.00 4 1 0.23 -0.31 0.00 0.31 -0.41 0.00 -0.06 0.21 0.00 5 1 0.28 0.04 0.00 0.24 0.03 0.00 0.29 0.12 0.00 6 1 0.15 0.35 0.00 0.20 0.47 0.00 0.25 0.55 0.00 7 5 -0.29 -0.04 0.00 0.01 0.00 0.00 -0.14 0.04 0.00 8 5 0.11 0.26 0.00 -0.01 -0.01 0.00 -0.07 -0.19 0.00 9 5 0.17 -0.23 0.00 -0.01 0.01 0.00 0.10 -0.01 0.00 10 7 0.06 0.14 0.00 -0.04 -0.10 0.00 -0.01 -0.07 0.00 11 7 0.09 -0.12 0.00 -0.07 0.09 0.00 0.08 0.03 0.00 12 7 -0.15 -0.02 0.00 0.11 0.01 0.00 -0.05 0.06 0.00 22 23 24 A A A Frequencies -- 1400.1746 1492.2315 1492.2573 Red. masses -- 1.9480 4.2294 4.2292 Frc consts -- 2.2501 5.5488 5.5488 IR Inten -- 10.9316 493.9602 493.9361 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.33 0.00 -0.04 0.23 0.00 0.21 -0.01 0.00 2 1 0.47 0.00 0.00 0.53 0.11 0.00 0.28 -0.05 0.00 3 1 0.06 -0.12 0.00 0.18 -0.09 0.00 -0.11 -0.22 0.00 4 1 0.37 -0.44 0.00 0.27 -0.44 0.00 -0.26 0.22 0.00 5 1 0.36 -0.02 0.00 -0.21 -0.12 0.00 -0.13 0.16 0.00 6 1 0.04 -0.13 0.00 -0.07 0.07 0.00 0.24 0.56 0.00 7 5 -0.15 -0.07 0.00 0.24 -0.05 0.00 0.10 0.17 0.00 8 5 0.08 0.00 0.00 0.16 -0.05 0.00 0.09 0.25 0.00 9 5 -0.10 0.17 0.00 0.21 -0.12 0.00 0.03 0.20 0.00 10 7 0.08 -0.02 0.00 -0.09 0.02 0.00 -0.10 -0.26 0.00 11 7 -0.02 0.07 0.00 -0.18 0.16 0.00 0.03 -0.17 0.00 12 7 -0.05 -0.06 0.00 -0.26 0.01 0.00 -0.12 -0.10 0.00 25 26 27 A A A Frequencies -- 2641.1225 2641.1642 2651.0573 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5155 4.5156 4.5588 IR Inten -- 283.5571 283.5536 0.0024 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 0.45 0.00 0.28 0.21 0.00 -0.46 -0.35 0.00 2 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.62 -0.26 0.00 -0.43 0.18 0.00 0.53 -0.22 0.00 4 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 -0.01 0.06 0.00 -0.10 0.80 0.00 -0.07 0.57 0.00 6 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 0.00 -0.01 0.00 0.01 -0.08 0.00 0.01 -0.06 0.00 8 5 -0.06 0.03 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 9 5 -0.06 -0.04 0.00 -0.03 -0.02 0.00 0.04 0.03 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 -- 3641.4046 3643.2086 3643.2570 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4126 8.4155 8.4158 IR Inten -- 0.0123 39.7126 39.7055 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 -0.07 0.56 0.00 0.00 0.00 0.00 -0.10 0.82 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.46 -0.35 0.00 0.56 0.43 0.00 0.32 0.24 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.54 -0.23 0.00 0.65 -0.27 0.00 -0.37 0.15 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.04 0.02 0.00 -0.05 0.02 0.00 0.03 -0.01 0.00 11 7 0.03 0.03 0.00 -0.04 -0.03 0.00 -0.02 -0.02 0.00 12 7 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.06 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 -- 342.55720 342.56113 685.11833 X 0.99983 0.01827 0.00000 Y -0.01827 0.99983 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26844 5.26838 2.63420 Zero-point vibrational energy 245810.3 (Joules/Mol) 58.75008 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.63 416.77 581.75 755.42 755.52 (Kelvin) 1022.13 1022.28 1053.95 1243.76 1334.47 1334.49 1347.99 1358.95 1358.98 1359.56 1513.41 1554.85 1554.89 1791.71 1890.71 2014.50 2014.54 2146.99 2147.02 3799.98 3800.04 3814.28 5239.16 5241.76 5241.83 Zero-point correction= 0.093624 (Hartree/Particle) Thermal correction to Energy= 0.098834 Thermal correction to Enthalpy= 0.099779 Thermal correction to Gibbs Free Energy= 0.065498 Sum of electronic and zero-point Energies= -242.590975 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.619101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.443 72.149 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.242 14.481 7.167 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.746242D-30 -30.127120 -69.370259 Total V=0 0.864835D+13 12.936933 29.788389 Vib (Bot) 0.256186D-42 -42.591444 -98.070424 Vib (Bot) 1 0.660558D+00 -0.180089 -0.414671 Vib (Bot) 2 0.660291D+00 -0.180265 -0.415075 Vib (Bot) 3 0.439413D+00 -0.357128 -0.822317 Vib (Bot) 4 0.306004D+00 -0.514273 -1.184158 Vib (Bot) 5 0.305946D+00 -0.514355 -1.184345 Vib (V=0) 0.296900D+01 0.472610 1.088224 Vib (V=0) 1 0.132845D+01 0.123347 0.284016 Vib (V=0) 2 0.132824D+01 0.123277 0.283856 Vib (V=0) 3 0.116565D+01 0.066566 0.153275 Vib (V=0) 4 0.108621D+01 0.035912 0.082691 Vib (V=0) 5 0.108618D+01 0.035901 0.082664 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 -0.000069163 -0.000049305 0.000000096 2 1 -0.000001736 0.000034254 -0.000001882 3 1 0.000076232 -0.000035470 -0.000000581 4 1 -0.000028672 -0.000017770 -0.000000770 5 1 -0.000007845 0.000082884 0.000000471 6 1 0.000031510 -0.000017201 0.000000584 7 5 0.000014071 -0.000202340 0.000000030 8 5 -0.000175425 0.000095267 -0.000002187 9 5 0.000163851 0.000113070 -0.000001282 10 7 -0.000005188 0.000027370 -0.000002498 11 7 0.000013709 -0.000005553 0.000002028 12 7 -0.000011345 -0.000025207 0.000005991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202340 RMS 0.000063957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00862 0.00862 0.01375 0.02655 0.03930 Eigenvalues --- 0.03930 0.04350 0.04723 0.04724 0.05460 Eigenvalues --- 0.05460 0.08140 0.08141 0.13847 0.16581 Eigenvalues --- 0.16582 0.17010 0.17468 0.22396 0.32881 Eigenvalues --- 0.32882 0.60006 0.60008 0.71561 0.74221 Eigenvalues --- 0.99814 0.99822 1.15129 1.15135 1.15374 Angle between quadratic step and forces= 29.08 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000011 0.000000 -0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02522 -0.00007 0.00000 -0.00007 -0.00007 -4.02530 Y1 -2.96610 -0.00005 0.00000 0.00001 0.00001 -2.96609 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50837 0.00000 0.00000 0.00003 0.00003 0.50839 Y2 -4.54332 0.00003 0.00000 0.00010 0.00010 -4.54322 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58134 0.00008 0.00000 0.00005 0.00005 4.58139 Y3 -2.00291 -0.00004 0.00000 -0.00004 -0.00004 -2.00295 Z3 0.00019 0.00000 0.00000 -0.00015 -0.00013 0.00006 X4 3.68045 -0.00003 0.00000 -0.00015 -0.00015 3.68030 Y4 2.71195 -0.00002 0.00000 -0.00004 -0.00004 2.71191 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55611 -0.00001 0.00000 0.00004 0.00004 -0.55607 Y5 4.96900 0.00008 0.00000 0.00007 0.00007 4.96906 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18884 0.00003 0.00000 0.00009 0.00009 -4.18875 Y6 1.83139 -0.00002 0.00000 -0.00010 -0.00009 1.83129 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30492 0.00001 0.00000 0.00002 0.00002 -0.30490 Y7 2.72491 -0.00020 0.00000 -0.00030 -0.00030 2.72461 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 2.51232 -0.00018 0.00000 -0.00027 -0.00027 2.51205 Y8 -1.09840 0.00010 0.00000 0.00014 0.00014 -1.09826 Z8 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X9 -2.20739 0.00016 0.00000 0.00026 0.00026 -2.20713 Y9 -1.62652 0.00011 0.00000 0.00018 0.00018 -1.62634 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X10 -2.44050 -0.00001 0.00000 0.00005 0.00005 -2.44045 Y10 1.06695 0.00003 0.00000 0.00002 0.00002 1.06697 Z10 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X11 2.14427 0.00001 0.00000 -0.00004 -0.00004 2.14423 Y11 1.58005 -0.00001 0.00000 -0.00004 -0.00004 1.58000 Z11 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X12 0.29623 -0.00001 0.00000 -0.00001 -0.00002 0.29622 Y12 -2.64699 -0.00003 0.00000 0.00001 0.00001 -2.64699 Z12 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.071977D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 11 minutes 48.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri May 4 13:00:18 2018.