Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sp2416\Desktop\2nd year lab\project\borazine\BORAZINE_ freq_SP2416.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- Borazine Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.42658 -1.05483 0.00002 H 1.9446 1.43919 0.00003 H -0.29976 2.62875 0.00011 H -2.21869 0.96452 0.00002 H -2.12677 -1.57412 -0.00005 H 0.2741 -2.40354 0.00002 N 0.15971 -1.40031 0.00003 N 1.13299 0.83848 -0.00005 N -1.29271 0.5619 -0.00001 B 1.33072 -0.57844 0. B -0.16438 1.44151 0.00003 B -1.16635 -0.86316 -0.00002 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 2.426578 -1.054833 0.000021 2 1 0 1.944597 1.439188 0.000025 3 1 0 -0.299761 2.628750 0.000109 4 1 0 -2.218685 0.964518 0.000023 5 1 0 -2.126765 -1.574117 -0.000053 6 1 0 0.274099 -2.403542 0.000021 7 7 0 0.159713 -1.400314 0.000028 8 7 0 1.132988 0.838483 -0.000047 9 7 0 -1.292708 0.561899 -0.000013 10 5 0 1.330722 -0.578443 0.000004 11 5 0 -0.164380 1.441513 0.000026 12 5 0 -1.166345 -0.863159 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582762 2.540118 0.000000 4 H 5.065200 4.190254 2.540066 0.000000 5 H 4.582858 5.065175 4.582798 2.540299 0.000000 6 H 2.540115 4.190124 5.064907 4.190203 2.540097 7 N 2.293040 3.353891 4.055179 3.353984 2.293074 8 N 2.293037 1.009730 2.292995 3.354042 4.055444 9 N 4.055479 3.354069 2.292993 1.009720 2.293080 10 B 1.194926 2.108952 3.597855 3.870274 3.597997 11 B 3.597889 2.108978 1.194931 2.108955 3.597913 12 B 3.598032 3.870241 3.597832 2.108986 1.194934 6 7 8 9 10 6 H 0.000000 7 N 1.009728 0.000000 8 N 3.353866 2.441204 0.000000 9 N 3.353912 2.441272 2.441413 0.000000 10 B 2.108895 1.430641 1.430657 2.860553 0.000000 11 B 3.869976 2.860248 1.430667 1.430680 2.513076 12 B 2.108947 1.430722 2.860510 1.430649 2.513246 11 12 11 B 0.000000 12 B 2.513055 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 2.425426 -1.057480 0.000021 2 1 0 1.946166 1.437066 0.000025 3 1 0 -0.296893 2.629076 0.000109 4 1 0 -2.217631 0.966938 0.000023 5 1 0 -2.128481 -1.571795 -0.000053 6 1 0 0.271476 -2.403840 0.000021 7 7 0 0.158185 -1.400487 0.000028 8 7 0 1.133902 0.837246 -0.000047 9 7 0 -1.292094 0.563309 -0.000013 10 5 0 1.330090 -0.579894 0.000004 11 5 0 -0.162807 1.441692 0.000026 12 5 0 -1.167286 -0.861886 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688815 5.2679995 2.6342202 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 197.7435800235 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587289 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.41D+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 4.77D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.86D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.46D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.31D-14 3.83D-08. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 206 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 -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42106 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31030 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71122 2.73527 2.90052 2.90056 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16623 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00001 0.00001 -0.00033 -0.00029 2 2S 0.00001 0.00004 0.00004 0.00361 0.00183 3 3PX 0.00000 0.00002 0.00001 0.00005 0.00003 4 3PY -0.00001 -0.00001 0.00000 -0.00006 0.00007 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00017 0.00013 0.00006 -0.00021 -0.00008 7 2S -0.00032 -0.00028 -0.00016 -0.00002 0.00048 8 3PX 0.00007 0.00004 0.00000 -0.00009 -0.00038 9 3PY 0.00005 0.00003 0.00000 -0.00002 0.00001 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00040 -0.00072 12 2S 0.00001 0.00003 0.00005 0.00357 0.00157 13 3PX -0.00001 -0.00001 0.00000 -0.00005 0.00006 14 3PY 0.00001 0.00000 0.00002 0.00004 -0.00011 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00005 0.00022 -0.00018 -0.00010 17 2S 0.00000 0.00005 -0.00045 0.00036 0.00010 18 3PX 0.00000 0.00005 -0.00008 0.00017 0.00029 19 3PY -0.00001 -0.00002 0.00004 -0.00032 0.00041 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00083 0.00020 22 2S 0.00000 0.00003 0.00005 0.00331 0.00212 23 3PX 0.00001 -0.00001 -0.00001 0.00006 -0.00013 24 3PY 0.00000 0.00000 -0.00002 0.00005 -0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00012 0.00018 0.00006 -0.00019 -0.00012 27 2S 0.00022 -0.00036 -0.00017 0.00031 -0.00024 28 3PX -0.00001 0.00000 0.00000 -0.00030 0.00027 29 3PY 0.00007 -0.00007 0.00000 0.00022 -0.00004 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.59054 0.76918 0.21181 -0.00012 0.00018 32 2S -0.02069 0.02701 0.00749 0.00080 0.00055 33 2PX -0.00003 0.00004 0.00001 -0.00017 0.00012 34 2PY 0.00028 -0.00034 -0.00008 0.00033 0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00269 0.00340 0.00085 -0.00706 -0.00473 37 3PX 0.00000 -0.00002 0.00003 0.00201 -0.00131 38 3PY -0.00010 -0.00001 -0.00011 -0.00415 -0.00177 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00514 -0.00670 -0.00187 0.00033 0.00033 41 4YY 0.00495 -0.00652 -0.00185 -0.00007 0.00042 42 4ZZ 0.00505 -0.00655 -0.00178 0.00057 0.00026 43 4XY 0.00001 -0.00004 0.00001 -0.00012 0.00016 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 N 1S 0.79713 0.55800 0.19611 0.00009 -0.00026 47 2S 0.02794 0.01961 0.00694 0.00091 0.00032 48 2PX 0.00030 0.00020 0.00006 -0.00022 -0.00028 49 2PY 0.00022 0.00015 0.00004 -0.00014 -0.00007 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00360 0.00245 0.00078 -0.00791 -0.00290 52 3PX -0.00007 0.00002 0.00010 0.00317 0.00307 53 3PY -0.00006 0.00004 0.00006 0.00208 0.00060 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00680 -0.00477 -0.00174 0.00038 -0.00010 56 4YY -0.00685 -0.00485 -0.00171 0.00039 -0.00024 57 4ZZ -0.00681 -0.00474 -0.00164 0.00054 0.00034 58 4XY 0.00013 0.00006 0.00001 -0.00010 -0.00024 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 N 1S -0.03290 -0.28677 0.94969 -0.00015 -0.00002 62 2S -0.00114 -0.00999 0.03335 0.00078 0.00044 63 2PX 0.00002 0.00013 -0.00039 0.00029 0.00025 64 2PY -0.00001 -0.00006 0.00017 -0.00025 0.00015 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00016 -0.00139 0.00420 -0.00692 -0.00387 67 3PX -0.00003 -0.00014 -0.00001 -0.00355 -0.00313 68 3PY -0.00001 0.00006 0.00001 0.00299 -0.00173 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00025 0.00238 -0.00809 -0.00013 0.00026 71 4YY 0.00030 0.00245 -0.00825 0.00031 -0.00003 72 4ZZ 0.00029 0.00248 -0.00808 0.00058 0.00030 73 4XY -0.00001 0.00006 -0.00010 0.00006 0.00027 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 B 1S 0.00000 0.00001 0.00001 0.23041 0.28157 77 2S 0.00004 0.00022 0.00010 0.01323 0.01609 78 2PX 0.00015 -0.00031 -0.00012 -0.00084 -0.00074 79 2PY 0.00046 0.00006 0.00005 0.00041 0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00011 -0.00070 -0.00013 -0.00082 -0.00236 82 3PX -0.00012 0.00018 -0.00003 -0.00512 -0.00258 83 3PY -0.00034 -0.00002 0.00002 0.00266 0.00021 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00013 0.00013 0.00004 -0.00131 -0.00251 86 4YY 0.00018 0.00024 0.00008 -0.00197 -0.00213 87 4ZZ -0.00001 -0.00007 -0.00002 -0.00234 -0.00289 88 4XY -0.00014 0.00012 0.00003 -0.00014 -0.00034 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 B 1S 0.00000 0.00000 0.00001 0.32522 0.87160 92 2S 0.00012 0.00007 0.00021 0.01863 0.04969 93 2PX 0.00030 0.00030 -0.00023 0.00017 0.00015 94 2PY -0.00013 -0.00005 -0.00031 -0.00108 -0.00175 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00044 -0.00008 -0.00057 -0.00196 -0.00945 97 3PX -0.00023 -0.00021 0.00018 0.00106 -0.00041 98 3PY 0.00011 -0.00006 0.00013 -0.00533 -0.00034 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00019 0.00009 0.00023 -0.00280 -0.00742 101 4YY 0.00002 -0.00001 0.00009 -0.00220 -0.00793 102 4ZZ -0.00004 -0.00001 -0.00006 -0.00332 -0.00899 103 4XY -0.00012 -0.00013 0.00014 0.00014 -0.00015 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 B 1S 0.00000 0.00001 0.00001 0.90935 -0.38293 107 2S -0.00009 0.00010 0.00021 0.05189 -0.02175 108 2PX -0.00021 0.00032 0.00008 0.00167 -0.00026 109 2PY 0.00008 -0.00021 0.00037 0.00123 -0.00025 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00038 -0.00020 -0.00058 -0.00898 0.00563 112 3PX 0.00019 -0.00017 0.00002 0.00268 0.00415 113 3PY -0.00004 0.00022 -0.00022 0.00190 0.00257 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00015 0.00020 0.00003 -0.00784 0.00369 116 4YY -0.00002 -0.00006 0.00029 -0.00777 0.00374 117 4ZZ 0.00004 -0.00002 -0.00006 -0.00936 0.00398 118 4XY 0.00008 -0.00009 -0.00007 -0.00003 0.00053 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 -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 1 1 H 1S -0.00073 0.01313 -0.01280 0.00478 -0.01442 2 2S 0.00078 -0.00100 0.00188 -0.00071 -0.00445 3 3PX -0.00015 -0.00165 0.00159 -0.00132 0.00201 4 3PY 0.00005 0.00072 -0.00134 -0.00116 -0.00088 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 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-0.00004 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 101 102 103 104 105 101 4YY 0.00286 102 4ZZ 0.00006 0.00100 103 4XY 0.00000 0.00000 0.00434 104 4XZ 0.00000 0.00000 0.00000 0.00170 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00018 0.00001 0.00000 0.00000 0.00000 108 2PX 0.00003 0.00000 0.00002 0.00000 0.00000 109 2PY 0.00076 0.00002 0.00009 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00004 0.00005 111 3S 0.00036 0.00003 -0.00004 0.00000 0.00000 112 3PX -0.00012 -0.00008 -0.00006 0.00000 0.00000 113 3PY 0.00033 0.00001 -0.00004 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00012 115 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00005 0.00000 0.00004 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20678 108 2PX 0.00000 0.00000 0.31364 109 2PY 0.00000 0.00000 0.00000 0.30721 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 111 3S -0.01752 0.09219 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.02963 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.03306 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 115 4XX -0.00187 0.00260 0.00000 0.00000 0.00000 116 4YY -0.00187 0.00322 0.00000 0.00000 0.00000 117 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.07623 112 3PX 0.00000 0.02251 113 3PY 0.00000 0.00000 0.02107 114 3PZ 0.00000 0.00000 0.00000 0.03347 115 4XX 0.00194 0.00000 0.00000 0.00000 0.00365 116 4YY 0.00060 0.00000 0.00000 0.00000 -0.00093 117 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00003 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00365 117 4ZZ -0.00011 0.00100 118 4XY 0.00000 0.00000 0.00327 119 4XZ 0.00000 0.00000 0.00000 0.00103 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00438 4 3PY 0.00117 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20147 8 3PX 0.01136 9 3PY 0.00892 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55191 13 3PX 0.00048 14 3PY 0.00507 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20147 18 3PX 0.01296 19 3PY 0.00732 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55188 23 3PX 0.00347 24 3PY 0.00208 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20147 28 3PX 0.00610 29 3PY 0.01418 30 3PZ 0.00700 31 7 N 1S 1.99164 32 2S 0.77181 33 2PX 0.88641 34 2PY 0.80778 35 2PZ 0.86380 36 3S 0.79868 37 3PX 0.33549 38 3PY 0.34994 39 3PZ 0.68628 40 4XX -0.00309 41 4YY -0.00384 42 4ZZ -0.01870 43 4XY 0.00328 44 4XZ 0.00112 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.83523 49 2PY 0.85898 50 2PZ 0.86380 51 3S 0.79864 52 3PX 0.34487 53 3PY 0.34051 54 3PZ 0.68628 55 4XX -0.00577 56 4YY -0.00554 57 4ZZ -0.01870 58 4XY 0.00766 59 4XZ 0.00076 60 4YZ 0.00093 61 9 N 1S 1.99164 62 2S 0.77180 63 2PX 0.81965 64 2PY 0.87456 65 2PZ 0.86381 66 3S 0.79871 67 3PX 0.34773 68 3PY 0.33768 69 3PZ 0.68627 70 4XX -0.00496 71 4YY -0.00444 72 4ZZ -0.01870 73 4XY 0.00575 74 4XZ 0.00065 75 4YZ 0.00104 76 10 B 1S 1.99177 77 2S 0.54677 78 2PX 0.63866 79 2PY 0.60713 80 2PZ 0.25164 81 3S 0.24549 82 3PX 0.10633 83 3PY 0.05206 84 3PZ 0.16728 85 4XX 0.02491 86 4YY 0.02939 87 4ZZ -0.02133 88 4XY 0.03071 89 4XZ 0.00722 90 4YZ 0.01459 91 11 B 1S 1.99177 92 2S 0.54677 93 2PX 0.60032 94 2PY 0.64545 95 2PZ 0.25163 96 3S 0.24547 97 3PX 0.04032 98 3PY 0.11803 99 3PZ 0.16729 100 4XX 0.02930 101 4YY 0.02286 102 4ZZ -0.02133 103 4XY 0.03285 104 4XZ 0.01618 105 4YZ 0.00563 106 12 B 1S 1.99177 107 2S 0.54679 108 2PX 0.62967 109 2PY 0.61609 110 2PZ 0.25163 111 3S 0.24544 112 3PX 0.09086 113 3PY 0.06740 114 3PZ 0.16725 115 4XX 0.02700 116 4YY 0.02894 117 4ZZ -0.02133 118 4XY 0.02906 119 4XZ 0.00931 120 4YZ 0.01250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455282 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779603 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779583 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000107 -0.003444 0.455287 7 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 8 N -0.037319 0.356191 -0.037330 0.002240 -0.000062 0.002242 9 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 10 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 11 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 12 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 7 8 9 10 11 12 1 H -0.037317 -0.037319 -0.000062 0.383128 0.002906 0.002907 2 H 0.002242 0.356191 0.002241 -0.030043 -0.030038 0.000833 3 H -0.000062 -0.037330 -0.037335 0.002908 0.383126 0.002907 4 H 0.002241 0.002240 0.356187 0.000833 -0.030044 -0.030033 5 H -0.037330 -0.000062 -0.037334 0.002908 0.002907 0.383111 6 H 0.356183 0.002242 0.002242 -0.030043 0.000834 -0.030033 7 N 6.335126 -0.026638 -0.026604 0.460213 -0.017054 0.460171 8 N -0.026638 6.335032 -0.026597 0.460181 0.460202 -0.017042 9 N -0.026604 -0.026597 6.335191 -0.017055 0.460175 0.460141 10 B 0.460213 0.460181 -0.017055 3.477690 -0.009048 -0.009058 11 B -0.017054 0.460202 0.460175 -0.009048 3.477632 -0.009063 12 B 0.460171 -0.017042 0.460141 -0.009058 -0.009063 3.477536 Mulliken charges: 1 1 H -0.086723 2 H 0.250389 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 N -0.471171 8 N -0.471099 9 N -0.471190 10 B 0.307387 11 B 0.307465 12 B 0.307621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220786 8 N -0.220710 9 N -0.220806 10 B 0.220664 11 B 0.220727 12 B 0.220911 APT charges: 1 1 H -0.206370 2 H 0.188887 3 H -0.206397 4 H 0.188864 5 H -0.206415 6 H 0.188896 7 N -0.820511 8 N -0.820473 9 N -0.820414 10 B 0.838095 11 B 0.837976 12 B 0.837861 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631614 8 N -0.631586 9 N -0.631550 10 B 0.631725 11 B 0.631579 12 B 0.631447 Electronic spatial extent (au): = 476.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7637 YYY= -13.5794 ZZZ= 0.0000 XYY= 4.7628 XXY= 13.5809 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8844 YYYY= -303.8600 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= -0.0005 YYYX= 0.0013 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -101.2880 XXZZ= -61.7579 YYZZ= -61.7520 XXYZ= 0.0005 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.977435800235D+02 E-N=-9.594895963680D+02 KE= 2.403797646891D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315464 21.954830 2 O -14.315462 21.954806 3 O -14.315457 21.954788 4 O -6.746800 10.796177 5 O -6.746791 10.795272 6 O -6.746785 10.795051 7 O -0.888516 1.825003 8 O -0.835129 1.979206 9 O -0.835117 1.979205 10 O -0.551323 1.276474 11 O -0.524553 1.473082 12 O -0.524538 1.473049 13 O -0.434015 1.481243 14 O -0.433987 1.481346 15 O -0.431975 1.596570 16 O -0.386487 0.902871 17 O -0.361291 1.143154 18 O -0.319956 1.188424 19 O -0.319934 1.188463 20 O -0.275912 1.475423 21 O -0.275901 1.475444 22 V 0.024217 1.052949 23 V 0.024224 1.052964 24 V 0.089528 1.039848 25 V 0.118244 1.085589 26 V 0.118248 1.085595 27 V 0.124959 1.392409 28 V 0.169029 1.091999 29 V 0.196430 1.111810 30 V 0.196438 1.111731 31 V 0.242527 0.752738 32 V 0.271827 1.069759 33 V 0.271831 1.069803 34 V 0.287051 1.027209 35 V 0.345598 1.607734 36 V 0.345638 1.607993 37 V 0.421065 1.588726 38 V 0.454974 1.253603 39 V 0.454979 1.253673 40 V 0.479110 1.517037 41 V 0.479135 1.517001 42 V 0.500846 1.391435 43 V 0.553016 2.132956 44 V 0.553055 2.133144 45 V 0.636761 3.007619 46 V 0.670103 2.913798 47 V 0.763873 2.073239 48 V 0.763970 2.073166 49 V 0.790172 2.857773 50 V 0.790190 2.857756 51 V 0.838022 2.552566 52 V 0.838031 2.552479 53 V 0.874286 1.927103 54 V 0.880276 2.876451 55 V 0.884937 2.846342 56 V 0.889111 2.602079 57 V 0.889120 2.602072 58 V 1.020899 2.261569 59 V 1.072178 2.406957 60 V 1.072209 2.407119 61 V 1.093473 2.039156 62 V 1.110818 2.632603 63 V 1.129026 2.032552 64 V 1.209561 2.101101 65 V 1.209602 2.101135 66 V 1.247104 2.313042 67 V 1.247131 2.313175 68 V 1.308528 2.291370 69 V 1.308563 2.291387 70 V 1.310305 2.176778 71 V 1.421674 2.745347 72 V 1.421747 2.745402 73 V 1.498522 2.514556 74 V 1.662686 3.325410 75 V 1.744707 3.159482 76 V 1.744729 3.159545 77 V 1.802625 3.023617 78 V 1.802686 3.023635 79 V 1.847926 2.817940 80 V 1.847983 2.818007 81 V 1.913978 2.886413 82 V 1.932763 3.310337 83 V 1.932805 3.310422 84 V 1.989029 3.270356 85 V 2.148688 3.311174 86 V 2.148739 3.311219 87 V 2.299222 3.603851 88 V 2.325164 3.124090 89 V 2.330718 3.547969 90 V 2.330720 3.548017 91 V 2.347317 3.141247 92 V 2.347323 3.141234 93 V 2.356583 3.796425 94 V 2.376916 3.711627 95 V 2.376943 3.711640 96 V 2.441130 3.419811 97 V 2.472445 3.627352 98 V 2.496126 3.784089 99 V 2.496193 3.783934 100 V 2.598360 3.553894 101 V 2.598381 3.553933 102 V 2.711190 4.140363 103 V 2.711215 4.140365 104 V 2.735274 3.729322 105 V 2.900524 4.501446 106 V 2.900556 4.501382 107 V 2.901301 4.661163 108 V 3.113294 4.564018 109 V 3.148213 4.609170 110 V 3.148227 4.609156 111 V 3.152390 5.005770 112 V 3.442173 5.692417 113 V 3.442210 5.692566 114 V 3.565723 6.697157 115 V 3.629109 7.638165 116 V 3.629126 7.638162 117 V 4.020278 7.867671 118 V 4.166144 9.795181 119 V 4.166225 9.795160 120 V 4.312998 8.870430 Total kinetic energy from orbitals= 2.403797646891D+02 Exact polarizability: 62.448 0.001 62.444 0.000 0.000 27.641 Approx polarizability: 84.829 0.001 84.822 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 Optimisation Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00035 2.87320 4 H 1 py Ryd( 2p) 0.00007 2.48955 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16530 7 H 2 S Ryd( 2S) 0.00101 0.62898 8 H 2 px Ryd( 2p) 0.00047 2.88736 9 H 2 py Ryd( 2p) 0.00042 2.71608 10 H 2 pz Ryd( 2p) 0.00039 2.26811 11 H 3 S Val( 1S) 1.07586 0.01001 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00001 2.40661 14 H 3 py Ryd( 2p) 0.00041 2.95616 15 H 3 pz Ryd( 2p) 0.00001 2.22600 16 H 4 S Val( 1S) 0.56574 0.16530 17 H 4 S Ryd( 2S) 0.00101 0.62896 18 H 4 px Ryd( 2p) 0.00050 2.99979 19 H 4 py Ryd( 2p) 0.00038 2.60366 20 H 4 pz Ryd( 2p) 0.00039 2.26812 21 H 5 S Val( 1S) 1.07585 0.00999 22 H 5 S Ryd( 2S) 0.00025 0.73748 23 H 5 px Ryd( 2p) 0.00027 2.76426 24 H 5 py Ryd( 2p) 0.00015 2.59846 25 H 5 pz Ryd( 2p) 0.00001 2.22598 26 H 6 S Val( 1S) 0.56574 0.16530 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00035 2.51801 29 H 6 py Ryd( 2p) 0.00053 3.08548 30 H 6 pz Ryd( 2p) 0.00039 2.26812 31 N 7 S Cor( 1S) 1.99943 -14.13064 32 N 7 S Val( 2S) 1.38326 -0.58957 33 N 7 S Ryd( 3S) 0.00034 1.59053 34 N 7 S Ryd( 4S) 0.00002 3.78965 35 N 7 px Val( 2p) 1.60026 -0.28092 36 N 7 px Ryd( 3p) 0.00096 1.15614 37 N 7 py Val( 2p) 1.48763 -0.22405 38 N 7 py Ryd( 3p) 0.00236 1.27936 39 N 7 pz Val( 2p) 1.62705 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82007 41 N 7 dxy Ryd( 3d) 0.00016 2.55102 42 N 7 dxz Ryd( 3d) 0.00004 1.98282 43 N 7 dyz Ryd( 3d) 0.00007 1.94446 44 N 7 dx2y2 Ryd( 3d) 0.00038 2.72209 45 N 7 dz2 Ryd( 3d) 0.00040 2.36135 46 N 8 S Cor( 1S) 1.99943 -14.13063 47 N 8 S Val( 2S) 1.38324 -0.58957 48 N 8 S Ryd( 3S) 0.00034 1.59078 49 N 8 S Ryd( 4S) 0.00002 3.78946 50 N 8 px Val( 2p) 1.52696 -0.24391 51 N 8 px Ryd( 3p) 0.00187 1.23637 52 N 8 py Val( 2p) 1.56095 -0.26107 53 N 8 py Ryd( 3p) 0.00145 1.19916 54 N 8 pz Val( 2p) 1.62704 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82005 56 N 8 dxy Ryd( 3d) 0.00037 2.71505 57 N 8 dxz Ryd( 3d) 0.00006 1.95787 58 N 8 dyz Ryd( 3d) 0.00005 1.96943 59 N 8 dx2y2 Ryd( 3d) 0.00016 2.55807 60 N 8 dz2 Ryd( 3d) 0.00040 2.36138 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38325 -0.58957 63 N 9 S Ryd( 3S) 0.00034 1.59030 64 N 9 S Ryd( 4S) 0.00002 3.78989 65 N 9 px Val( 2p) 1.50465 -0.23264 66 N 9 px Ryd( 3p) 0.00215 1.26075 67 N 9 py Val( 2p) 1.58326 -0.27233 68 N 9 py Ryd( 3p) 0.00117 1.17472 69 N 9 pz Val( 2p) 1.62704 -0.22312 70 N 9 pz Ryd( 3p) 0.00006 0.82006 71 N 9 dxy Ryd( 3d) 0.00028 2.64361 72 N 9 dxz Ryd( 3d) 0.00007 1.95027 73 N 9 dyz Ryd( 3d) 0.00005 1.97703 74 N 9 dx2y2 Ryd( 3d) 0.00026 2.62951 75 N 9 dz2 Ryd( 3d) 0.00040 2.36137 76 B 10 S Cor( 1S) 1.99917 -6.65182 77 B 10 S Val( 2S) 0.62939 0.07003 78 B 10 S Ryd( 3S) 0.00092 0.77018 79 B 10 S Ryd( 4S) 0.00018 3.14026 80 B 10 px Val( 2p) 0.71521 0.19835 81 B 10 px Ryd( 3p) 0.00351 0.59422 82 B 10 py Val( 2p) 0.52390 0.19288 83 B 10 py Ryd( 3p) 0.00460 0.47679 84 B 10 pz Val( 2p) 0.37017 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44325 86 B 10 dxy Ryd( 3d) 0.00161 2.15182 87 B 10 dxz Ryd( 3d) 0.00066 1.51945 88 B 10 dyz Ryd( 3d) 0.00108 1.56826 89 B 10 dx2y2 Ryd( 3d) 0.00165 2.13502 90 B 10 dz2 Ryd( 3d) 0.00050 1.90435 91 B 11 S Cor( 1S) 1.99917 -6.65183 92 B 11 S Val( 2S) 0.62938 0.07002 93 B 11 S Ryd( 3S) 0.00092 0.77017 94 B 11 S Ryd( 4S) 0.00018 3.14035 95 B 11 px Val( 2p) 0.48254 0.19172 96 B 11 px Ryd( 3p) 0.00484 0.45140 97 B 11 py Val( 2p) 0.75657 0.19950 98 B 11 py Ryd( 3p) 0.00327 0.61967 99 B 11 pz Val( 2p) 0.37017 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44322 101 B 11 dxy Ryd( 3d) 0.00188 2.04095 102 B 11 dxz Ryd( 3d) 0.00117 1.57884 103 B 11 dyz Ryd( 3d) 0.00057 1.50884 104 B 11 dx2y2 Ryd( 3d) 0.00139 2.24587 105 B 11 dz2 Ryd( 3d) 0.00050 1.90432 106 B 12 S Cor( 1S) 1.99917 -6.65184 107 B 12 S Val( 2S) 0.62941 0.07000 108 B 12 S Ryd( 3S) 0.00092 0.77016 109 B 12 S Ryd( 4S) 0.00018 3.14039 110 B 12 px Val( 2p) 0.66087 0.19678 111 B 12 px Ryd( 3p) 0.00382 0.56092 112 B 12 py Val( 2p) 0.57820 0.19444 113 B 12 py Ryd( 3p) 0.00429 0.51019 114 B 12 pz Val( 2p) 0.37014 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44324 116 B 12 dxy Ryd( 3d) 0.00141 2.23745 117 B 12 dxz Ryd( 3d) 0.00078 1.53327 118 B 12 dyz Ryd( 3d) 0.00096 1.55440 119 B 12 dx2y2 Ryd( 3d) 0.00186 2.04929 120 B 12 dz2 Ryd( 3d) 0.00050 1.90433 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 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07655 0.00000 1.07586 0.00069 1.07655 H 4 0.43198 0.00000 0.56574 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43197 0.00000 0.56574 0.00228 0.56803 N 7 -1.10241 1.99943 6.09821 0.00478 8.10241 N 8 -1.10240 1.99943 6.09819 0.00478 8.10240 N 9 -1.10240 1.99943 6.09820 0.00478 8.10240 B 10 0.74695 1.99917 2.23868 0.01521 4.25305 B 11 0.74696 1.99917 2.23866 0.01521 4.25304 B 12 0.74700 1.99917 2.23862 0.01520 4.25300 ======================================================================= * 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) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 10 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0176 0.0077 0.0000 ( 45.97%) 0.6780* B 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7240 -0.0247 -0.3157 0.0108 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0161 -0.0098 2. (1.98495) BD ( 1) H 2 - N 8 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0238 -0.0175 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7065 0.0105 0.5217 0.0078 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 3. (1.98670) BD ( 1) H 3 - B 11 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0022 -0.0191 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0886 0.0030 0.7849 -0.0267 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0230 -0.0098 4. (1.98495) BD ( 1) H 4 - N 9 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0118 0.0000 ( 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 0.8050 0.0120 -0.3511 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 5. (1.98670) BD ( 1) H 5 - B 12 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0154 0.0114 0.0000 ( 45.97%) 0.6780* B 12 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6354 0.0216 -0.4692 0.0160 0.0000 0.0000 0.0226 0.0000 0.0000 0.0069 -0.0098 6. (1.98495) BD ( 1) H 6 - N 7 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0293 0.0000 ( 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 -0.0985 -0.0015 0.8727 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 0.0119 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6647 0.0017 0.4151 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6773 -0.0151 -0.4722 -0.0558 0.0000 0.0000 0.0412 0.0000 0.0000 0.0186 -0.0206 8. (1.82093) BD ( 2) N 7 - B 10 ( 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 0.0000 0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 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 -0.0545 -0.0283 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 12 ( 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 0.7405 -0.0019 -0.2564 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0056 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7656 -0.0272 0.3092 0.0510 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0347 0.0206 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1483 -0.0127 0.7695 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0067 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1149 -0.0306 -0.8176 -0.0491 0.0000 0.0000 0.0155 0.0000 0.0000 0.0425 0.0206 11. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6918 0.0129 0.3681 0.0094 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0042 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7476 0.0559 -0.3504 0.0148 -0.0001 0.0000 -0.0367 0.0000 0.0000 0.0264 -0.0206 12. (1.82091) BD ( 2) N 8 - B 11 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0023 0.0000 0.0000 ( 11.79%) 0.3433* B 11 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 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0518 -0.0330 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 11 ( 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 0.5924 -0.0146 0.5131 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6506 -0.0578 -0.5083 0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -0.0206 14. (1.98438) BD ( 1) N 9 - B 12 ( 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 -0.0271 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0704 0.0408 -0.8226 -0.0410 0.0000 0.0000 0.0045 0.0000 0.0000 0.0450 0.0206 15. (1.82090) BD ( 2) N 9 - B 12 ( 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 0.0040 -0.0023 0.0000 0.0000 ( 11.79%) 0.3433* B 12 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 0.0027 0.0613 0.0000 0.0000 16. (1.99943) CR ( 1) N 7 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 17. (1.99943) CR ( 1) N 8 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 18. (1.99943) CR ( 1) N 9 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 19. (1.99917) CR ( 1) B 10 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 20. (1.99917) CR ( 1) B 11 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 21. (1.99917) CR ( 1) B 12 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 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0319 -0.0139 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.13%)p99.99( 99.87%) 24. (0.00001) RY*( 3) H 1 s( 0.03%)p99.99( 99.97%) 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 0.0961 0.0711 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 -0.0001 -0.5941 0.8044 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.94( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0039 0.0345 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 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 -0.1096 0.0478 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 0.3997 0.9166 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0279 -0.0206 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 40. (0.00001) RY*( 3) H 5 s( 0.06%)p99.99( 99.94%) 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 0.0134 -0.1188 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 0.9937 0.1122 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.95( 98.48%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0004 0.1078 -0.0039 -0.9557 0.0000 0.0000 0.0581 0.0000 0.0000 0.2541 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 -0.0001 0.0009 0.9889 0.0001 0.1116 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0218 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.13%)p 0.00( 0.12%)d 0.23( 18.75%) 0.0000 -0.0044 0.8799 0.1927 0.0006 0.0038 -0.0050 -0.0340 0.0000 0.0000 -0.0850 0.0000 0.0000 -0.3697 -0.2087 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 54. (0.00001) RY*( 9) N 7 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.03%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7737 0.0023 0.5712 0.0000 0.0000 -0.2491 0.0000 0.0000 -0.0767 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 -0.0001 0.0006 0.5911 -0.0008 -0.8006 0.0000 0.0000 -0.0288 0.0000 0.0000 0.0935 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 0.0041 0.0274 0.0030 0.0203 0.0000 0.0000 0.3624 0.0000 0.0000 0.1115 -0.2085 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 64. (0.00001) RY*( 9) N 8 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 65. (0.00001) RY*(10) N 8 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8815 0.0016 0.3845 0.0000 0.0000 0.1910 0.0000 0.0000 -0.1774 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.3979 -0.0009 -0.9122 0.0000 0.0000 0.0666 0.0000 0.0000 0.0716 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1928 -0.0046 -0.0313 0.0020 0.0138 0.0000 0.0000 -0.2778 0.0000 0.0000 0.2582 -0.2085 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 74. (0.00001) RY*( 9) N 9 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 75. (0.00001) RY*(10) N 9 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0369 -0.8198 0.0161 0.3570 0.0000 0.0000 -0.3240 0.0000 0.0001 0.3009 -0.0479 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0327 0.3980 -0.0750 0.9136 0.0000 -0.0001 -0.0093 0.0000 0.0000 -0.0098 0.0000 78. (0.00202) RY*( 3) B 10 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 -0.0158 0.0000 0.4077 0.9118 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0272 0.1571 0.0119 -0.0684 0.0000 0.0000 -0.2335 0.0000 0.0000 0.2171 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 -0.0001 -0.0230 -0.0072 -0.0528 -0.0167 0.0000 0.0000 -0.6793 0.0000 0.0000 -0.7314 -0.0001 81. (0.00021) RY*( 6) B 10 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0071 -0.1240 -0.0031 0.0541 0.0000 -0.0002 0.2476 0.0001 0.0000 -0.2300 0.0135 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0026 0.7958 0.0000 -0.5476 0.2585 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 85. (0.00001) RY*(10) B 10 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0132 0.0299 0.0045 0.1007 -0.0401 -0.8885 0.0000 0.0000 -0.0985 0.0000 0.0000 -0.4309 -0.0479 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0813 0.9902 -0.0092 0.1121 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0032 0.0000 88. (0.00202) RY*( 3) B 11 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 -0.0001 0.9934 0.1028 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0033 -0.0192 -0.0295 0.1700 0.0000 0.0001 -0.0712 0.0000 0.0000 -0.3108 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0000 0.0573 0.0180 0.0065 0.0021 0.0000 0.0000 0.9730 0.0001 0.0000 -0.2226 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 -0.0009 0.0152 0.0077 -0.1345 0.0000 -0.0004 0.0754 0.0000 0.0001 0.3295 0.0137 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0025 0.7955 0.0000 0.0498 -0.6038 0.0001 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.83%)d 1.71( 63.17%) 94. (0.00000) RY*( 9) B 11 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0324 0.7195 0.0240 0.5309 0.0000 0.0000 0.4225 0.0000 0.0000 0.1300 -0.0479 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0001 0.0486 -0.5917 -0.0658 0.8019 0.0000 0.0000 0.0041 -0.0001 0.0001 -0.0128 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0476 0.0168 0.0000 -0.5857 0.8089 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0239 -0.1377 0.0177 -0.1015 0.0000 0.0000 0.3048 0.0000 0.0000 0.0942 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0003 -0.0002 0.0343 0.0107 -0.0464 -0.0147 0.0000 0.0000 0.2938 0.0000 0.0000 -0.9540 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1353 0.9213 -0.0062 0.1090 -0.0046 0.0804 0.0000 0.0000 -0.3231 0.0000 0.0000 -0.0996 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 0.4983 0.3445 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 106. (0.00614) BD*( 1) H 1 - B 10 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0176 -0.0077 0.0000 ( 54.03%) -0.7351* B 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7240 0.0247 0.3157 -0.0108 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0161 0.0098 107. (0.01234) BD*( 1) H 2 - N 8 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0238 -0.0175 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7065 0.0105 0.5217 0.0078 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 108. (0.00614) BD*( 1) H 3 - B 11 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0022 0.0191 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0886 -0.0030 -0.7849 0.0267 0.0000 0.0000 0.0053 0.0000 0.0000 0.0230 0.0098 109. (0.01234) BD*( 1) H 4 - N 9 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0118 0.0000 ( 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 0.8050 0.0120 -0.3511 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 110. (0.00614) BD*( 1) H 5 - B 12 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0154 -0.0114 0.0000 ( 54.03%) -0.7351* B 12 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6354 -0.0216 0.4692 -0.0160 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0069 0.0098 111. (0.01234) BD*( 1) H 6 - N 7 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0293 0.0000 ( 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 -0.0985 -0.0015 0.8727 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 0.0119 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6647 -0.0017 -0.4151 0.0158 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0030 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.6773 0.0151 0.4722 0.0558 0.0000 0.0000 -0.0412 0.0000 0.0000 -0.0186 0.0206 113. (0.17641) BD*( 2) N 7 - B 10 ( 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 0.0000 -0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 10 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 0.0545 0.0283 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 12 ( 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 -0.7405 0.0019 0.2564 -0.0158 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0056 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7656 0.0272 -0.3092 -0.0510 0.0000 0.0000 -0.0290 0.0000 0.0000 0.0347 -0.0206 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.1483 0.0127 -0.7695 0.0095 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0067 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.1149 0.0306 0.8176 0.0491 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0425 -0.0206 116. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6918 -0.0129 -0.3681 -0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7476 -0.0559 0.3504 -0.0148 0.0001 0.0000 0.0367 0.0000 0.0000 -0.0264 0.0206 117. (0.17642) BD*( 2) N 8 - B 11 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0040 0.0023 0.0000 0.0000 ( 88.21%) -0.9392* B 11 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 0.0001 0.0000 -0.9976 0.0315 0.0000 -0.0518 0.0330 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 11 ( 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 -0.5924 0.0146 -0.5131 -0.0063 0.0000 0.0000 -0.0071 0.0000 0.0000 -0.0012 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.6506 0.0578 0.5083 -0.0020 0.0000 0.0000 -0.0445 0.0000 0.0000 -0.0078 0.0206 119. (0.01539) BD*( 1) N 9 - B 12 ( 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 0.0271 -0.0145 -0.7832 0.0065 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0072 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0704 -0.0408 0.8226 0.0410 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0450 -0.0206 120. (0.17640) BD*( 2) N 9 - B 12 ( 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 -0.0040 0.0023 0.0000 0.0000 ( 88.21%) -0.9392* B 12 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 -0.0027 -0.0613 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 35.0 90.0 30.9 4.1 90.0 217.3 2.3 8. BD ( 2) N 7 - B 10 90.0 35.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 12 90.0 157.9 90.0 162.0 4.1 90.0 335.6 2.3 10. BD ( 1) N 8 - B 10 90.0 277.9 90.0 282.0 4.1 90.0 95.6 2.3 11. BD ( 1) N 8 - B 11 90.0 155.0 90.0 150.9 4.1 90.0 337.3 2.3 12. BD ( 2) N 8 - B 11 90.0 155.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 11 90.0 37.9 90.0 42.0 4.1 90.0 215.6 2.3 14. BD ( 1) N 9 - B 12 90.0 275.0 90.0 270.9 4.1 90.0 97.3 2.3 15. BD ( 2) N 9 - B 12 90.0 275.0 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 35.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 11 90.0 155.0 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 275.0 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 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) H 1 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 1. BD ( 1) H 1 - B 10 /114. BD*( 1) N 7 - B 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 10 /116. BD*( 1) N 8 - B 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 2. BD ( 1) H 2 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 2. BD ( 1) H 2 - N 8 /116. BD*( 1) N 8 - B 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 8 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 3. BD ( 1) H 3 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 3. BD ( 1) H 3 - B 11 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 11 /119. BD*( 1) N 9 - B 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 4. BD ( 1) H 4 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 4. BD ( 1) H 4 - N 9 /114. BD*( 1) N 7 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 9 /116. BD*( 1) N 8 - B 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 5. BD ( 1) H 5 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) H 5 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) H 5 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 6. BD ( 1) H 6 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 6. BD ( 1) H 6 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 7 /114. BD*( 1) N 7 - B 12 1.12 1.12 0.032 6. BD ( 1) H 6 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 7 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /107. BD*( 1) H 2 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /120. BD*( 2) N 9 - B 12 37.56 0.33 0.100 9. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 12 /106. BD*( 1) H 1 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 12 /109. BD*( 1) H 4 - N 9 1.89 1.18 0.042 9. BD ( 1) N 7 - B 12 /111. BD*( 1) H 6 - N 7 1.64 1.18 0.039 9. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 12 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /107. BD*( 1) H 2 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 10 /108. BD*( 1) H 3 - B 11 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /111. BD*( 1) H 6 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /116. BD*( 1) N 8 - B 11 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 11. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - B 10 1.52 1.20 0.038 11. BD ( 1) N 8 - B 11 /107. BD*( 1) H 2 - N 8 1.64 1.18 0.039 11. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 2) N 8 - B 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) N 8 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 12. BD ( 2) N 8 - B 11 / 82. RY*( 7) B 10 1.18 1.08 0.033 12. BD ( 2) N 8 - B 11 /113. BD*( 2) N 7 - B 10 37.57 0.33 0.100 12. BD ( 2) N 8 - B 11 /117. BD*( 2) N 8 - B 11 0.72 0.33 0.014 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - N 8 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /109. BD*( 1) H 4 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 11 /110. BD*( 1) H 5 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /114. BD*( 1) N 7 - B 12 0.64 1.19 0.025 13. BD ( 1) N 9 - B 11 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - B 11 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /109. BD*( 1) H 4 - N 9 1.65 1.18 0.039 14. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - N 7 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /116. BD*( 1) N 8 - B 11 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 35. RY*( 2) H 4 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /117. BD*( 2) N 8 - B 11 37.57 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /107. BD*( 1) H 2 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /111. BD*( 1) H 6 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /116. BD*( 1) N 8 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /107. BD*( 1) H 2 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /109. BD*( 1) H 4 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /109. BD*( 1) H 4 - N 9 0.95 7.14 0.074 21. CR ( 1) B 12 /111. BD*( 1) H 6 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.61 0.75 0.104 117. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 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 10 1.98670 -0.40394 114(v),116(v),46(v),56(v) 2. BD ( 1) H 2 - N 8 1.98495 -0.61482 118(v),112(v),116(g),115(g) 86(v),76(v) 3. BD ( 1) H 3 - B 11 1.98670 -0.40392 115(v),119(v),56(v),66(v) 4. BD ( 1) H 4 - N 9 1.98495 -0.61483 116(v),114(v),118(g),119(g) 96(v),86(v) 5. BD ( 1) H 5 - B 12 1.98670 -0.40394 118(v),112(v),66(v),46(v) 6. BD ( 1) H 6 - N 7 1.98495 -0.61480 115(v),119(v),112(g),114(g) 96(v),76(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68873 114(g),107(v),111(g),110(v) 97(v),119(v) 8. BD ( 2) N 7 - B 10 1.82093 -0.27140 120(v),102(v),98(v),43(v) 113(g) 9. BD ( 1) N 7 - B 12 1.98438 -0.68868 112(g),109(v),111(g),106(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68871 116(g),111(v),107(g),108(v) 87(v),118(v) 11. BD ( 1) N 8 - B 11 1.98438 -0.68871 115(g),109(v),107(g),106(v) 77(v),112(v) 12. BD ( 2) N 8 - B 11 1.82091 -0.27139 113(v),82(v),78(v),27(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68869 119(g),107(v),109(g),110(v) 97(v),114(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68871 118(g),111(v),109(g),108(v) 87(v),116(v) 15. BD ( 2) N 9 - B 12 1.82090 -0.27139 117(v),92(v),88(v),35(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),97(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 77(v),87(v),115(g),116(g) 18. CR ( 1) N 9 1.99943 -14.13096 87(v),97(v),119(g),118(g) 19. CR ( 1) B 10 1.99917 -6.65245 114(v),116(v),107(v),111(v) 20. CR ( 1) B 11 1.99917 -6.65246 115(v),119(v),107(v),109(v) 21. CR ( 1) B 12 1.99917 -6.65247 112(v),118(v),109(v),111(v) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.87298 24. RY*( 3) H 1 0.00001 2.48943 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69908 27. RY*( 2) H 2 0.00039 2.26811 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01244 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.40659 32. RY*( 3) H 3 0.00001 2.95583 33. RY*( 4) H 3 0.00001 2.22600 34. RY*( 1) H 4 0.00102 0.69909 35. RY*( 2) H 4 0.00039 2.26812 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01244 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.76415 40. RY*( 3) H 5 0.00001 2.59823 41. RY*( 4) H 5 0.00001 2.22598 42. RY*( 1) H 6 0.00102 0.69910 43. RY*( 2) H 6 0.00039 2.26812 44. RY*( 3) H 6 0.00035 2.51068 45. RY*( 4) H 6 0.00001 3.01245 46. RY*( 1) N 7 0.00156 1.47211 47. RY*( 2) N 7 0.00095 1.19042 48. RY*( 3) N 7 0.00010 2.12662 49. RY*( 4) N 7 0.00009 1.25306 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50492 52. RY*( 7) N 7 0.00002 3.50417 53. RY*( 8) N 7 0.00000 1.51091 54. RY*( 9) N 7 0.00001 2.42953 55. RY*( 10) N 7 0.00001 2.22083 56. RY*( 1) N 8 0.00156 1.47220 57. RY*( 2) N 8 0.00095 1.19036 58. RY*( 3) N 8 0.00010 2.12686 59. RY*( 4) N 8 0.00009 1.25269 60. RY*( 5) N 8 0.00004 1.98327 61. RY*( 6) N 8 0.00003 2.50499 62. RY*( 7) N 8 0.00002 3.44332 63. RY*( 8) N 8 0.00000 1.51129 64. RY*( 9) N 8 0.00001 2.48824 65. RY*( 10) N 8 0.00001 2.22274 66. RY*( 1) N 9 0.00156 1.47219 67. RY*( 2) N 9 0.00095 1.19034 68. RY*( 3) N 9 0.00010 2.12649 69. RY*( 4) N 9 0.00009 1.25224 70. RY*( 5) N 9 0.00004 1.98325 71. RY*( 6) N 9 0.00003 2.50500 72. RY*( 7) N 9 0.00002 3.44059 73. RY*( 8) N 9 0.00000 1.51176 74. RY*( 9) N 9 0.00001 2.49229 75. RY*( 10) N 9 0.00001 2.22172 76. RY*( 1) B 10 0.00332 0.91848 77. RY*( 2) B 10 0.00272 0.42621 78. RY*( 3) B 10 0.00202 1.57573 79. RY*( 4) B 10 0.00072 0.92291 80. RY*( 5) B 10 0.00042 2.00899 81. RY*( 6) B 10 0.00021 2.78025 82. RY*( 7) B 10 0.00012 0.80967 83. RY*( 8) B 10 0.00000 2.16665 84. RY*( 9) B 10 0.00000 1.14499 85. RY*( 10) B 10 0.00001 1.89118 86. RY*( 1) B 11 0.00332 0.91836 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57574 89. RY*( 4) B 11 0.00072 0.92283 90. RY*( 5) B 11 0.00042 2.00896 91. RY*( 6) B 11 0.00021 2.78033 92. RY*( 7) B 11 0.00012 0.81004 93. RY*( 8) B 11 0.00000 1.14454 94. RY*( 9) B 11 0.00000 2.16876 95. RY*( 10) B 11 0.00001 1.88929 96. RY*( 1) B 12 0.00332 0.91843 97. RY*( 2) B 12 0.00272 0.42621 98. RY*( 3) B 12 0.00202 1.57566 99. RY*( 4) B 12 0.00072 0.92314 100. RY*( 5) B 12 0.00042 2.00894 101. RY*( 6) B 12 0.00021 2.77992 102. RY*( 7) B 12 0.00012 0.80995 103. RY*( 8) B 12 0.00000 2.16681 104. RY*( 9) B 12 0.00000 1.14472 105. RY*( 10) B 12 0.00001 1.89131 106. BD*( 1) H 1 - B 10 0.00614 0.50975 107. BD*( 1) H 2 - N 8 0.01234 0.49141 108. BD*( 1) H 3 - B 11 0.00614 0.50975 109. BD*( 1) H 4 - N 9 0.01234 0.49143 110. BD*( 1) H 5 - B 12 0.00614 0.50973 111. BD*( 1) H 6 - N 7 0.01234 0.49142 112. BD*( 1) N 7 - B 10 0.01539 0.50524 113. BD*( 2) N 7 - B 10 0.17641 0.06322 120(v),117(v),82(g),78(g) 114. BD*( 1) N 7 - B 12 0.01539 0.50516 115. BD*( 1) N 8 - B 10 0.01539 0.50522 116. BD*( 1) N 8 - B 11 0.01539 0.50520 117. BD*( 2) N 8 - B 11 0.17642 0.06322 113(v),120(v),92(g),88(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50519 119. BD*( 1) N 9 - B 12 0.01539 0.50523 120. BD*( 2) N 9 - B 12 0.17640 0.06323 113(v),117(v),102(g),98(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.2021 -10.7823 -6.5358 -0.0005 -0.0003 0.0007 Low frequencies --- 288.8504 289.6721 404.1643 Diagonal vibrational polarizability: 7.3624021 7.3607513 14.1253963 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 288.8501 289.6719 404.1639 Red. masses -- 2.9272 2.9246 1.9257 Frc consts -- 0.1439 0.1446 0.1853 IR Inten -- 0.0000 0.0000 23.5585 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.68 0.00 0.00 -0.13 0.00 0.00 -0.53 2 1 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 -0.16 3 1 0.00 0.00 -0.23 0.00 0.00 0.66 0.00 0.00 -0.53 4 1 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 -0.16 5 1 0.00 0.00 -0.46 0.00 0.00 -0.53 0.00 0.00 -0.53 6 1 0.00 0.00 -0.09 0.00 0.00 0.25 0.00 0.00 -0.16 7 7 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 0.13 8 7 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 0.13 9 7 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 0.13 10 5 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 -0.10 11 5 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 -0.10 12 5 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 -0.10 4 5 6 A A A Frequencies -- 525.0305 525.1399 710.1029 Red. masses -- 6.4513 6.4512 1.1571 Frc consts -- 1.0478 1.0482 0.3438 IR Inten -- 0.6317 0.6353 0.0242 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.17 0.00 -0.27 0.21 0.00 0.00 0.00 0.08 2 1 0.27 0.24 0.00 0.16 -0.10 0.00 0.00 0.00 0.81 3 1 -0.17 -0.25 0.00 -0.19 0.25 0.00 0.00 0.00 0.05 4 1 0.18 0.11 0.00 0.29 -0.19 0.00 0.00 0.00 -0.46 5 1 -0.26 -0.24 0.00 -0.20 0.16 0.00 0.00 0.00 -0.13 6 1 0.11 0.25 0.00 0.15 -0.26 0.00 0.00 0.00 -0.31 7 7 -0.16 0.22 0.00 -0.08 -0.29 0.00 0.00 0.00 0.03 8 7 0.31 0.19 0.00 -0.05 0.18 0.00 0.00 0.00 -0.07 9 7 0.05 -0.20 0.00 0.34 -0.08 0.00 0.00 0.00 0.04 10 5 -0.06 0.16 0.00 -0.33 0.09 0.00 0.00 0.00 -0.03 11 5 0.13 -0.22 0.00 0.05 0.28 0.00 0.00 0.00 -0.02 12 5 -0.30 -0.19 0.00 0.02 -0.14 0.00 0.00 0.00 0.05 7 8 9 A A A Frequencies -- 710.7185 732.5864 864.4184 Red. masses -- 1.1572 1.2622 7.4064 Frc consts -- 0.3444 0.3991 3.2606 IR Inten -- 0.0006 59.8118 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 -0.09 0.00 0.00 0.55 -0.33 -0.24 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 -0.02 0.00 4 1 0.00 0.00 -0.65 0.00 0.00 0.57 0.38 -0.16 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.08 0.02 0.01 0.00 6 1 0.00 0.00 0.73 0.00 0.00 0.57 -0.05 0.41 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.05 0.40 0.00 8 7 0.00 0.00 0.01 0.00 0.00 0.02 -0.33 -0.24 0.00 9 7 0.00 0.00 0.06 0.00 0.00 0.02 0.37 -0.16 0.00 10 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 10 11 12 A A A Frequencies -- 927.3412 927.6227 936.8591 Red. masses -- 1.4796 1.4800 1.4552 Frc consts -- 0.7497 0.7503 0.7525 IR Inten -- 0.0436 0.0557 236.1506 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.78 0.00 0.00 -0.10 0.00 0.00 0.48 2 1 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 -0.27 3 1 0.00 0.00 -0.46 0.00 0.00 -0.63 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.28 5 1 0.00 0.00 -0.30 0.00 0.00 0.71 0.00 0.00 0.51 6 1 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.28 7 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 8 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 9 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 10 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 11 5 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.10 12 5 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 944.2618 944.5009 944.9102 Red. masses -- 1.6677 1.6484 5.4570 Frc consts -- 0.8761 0.8664 2.8707 IR Inten -- 0.0035 0.0043 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.29 0.00 0.16 0.58 0.00 0.33 -0.18 0.00 2 1 -0.19 0.26 0.00 -0.07 -0.07 0.00 0.05 -0.06 0.00 3 1 -0.31 -0.13 0.00 0.63 0.00 0.00 0.08 0.44 0.00 4 1 0.14 0.13 0.00 0.06 0.27 0.00 -0.04 0.00 0.00 5 1 -0.45 0.54 0.00 -0.08 -0.10 0.00 -0.23 -0.39 0.00 6 1 -0.14 -0.10 0.00 0.29 -0.01 0.00 0.06 0.01 0.00 7 7 -0.01 -0.08 0.00 0.05 -0.04 0.00 0.01 0.02 0.00 8 7 -0.03 0.04 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 9 7 0.08 -0.01 0.00 -0.03 0.06 0.00 -0.01 0.00 0.00 10 5 0.15 0.00 0.00 -0.04 0.12 0.00 0.32 -0.15 0.00 11 5 -0.04 -0.09 0.00 0.10 -0.06 0.00 -0.02 0.41 0.00 12 5 -0.09 0.07 0.00 -0.09 -0.08 0.00 -0.30 -0.26 0.00 16 17 18 A A A Frequencies -- 1051.8262 1080.6334 1080.6830 Red. masses -- 1.0306 1.2600 1.2604 Frc consts -- 0.6718 0.8669 0.8672 IR Inten -- 0.0000 0.1943 0.2001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.45 0.00 0.00 -0.12 0.00 -0.21 -0.46 0.00 2 1 -0.18 0.24 0.00 -0.34 0.48 0.00 -0.14 0.13 0.00 3 1 0.49 0.05 0.00 0.38 0.01 0.00 -0.34 -0.08 0.00 4 1 -0.12 -0.27 0.00 0.08 0.10 0.00 0.23 0.56 0.00 5 1 -0.29 0.39 0.00 0.31 -0.39 0.00 0.06 -0.16 0.00 6 1 0.30 0.03 0.00 -0.45 -0.08 0.00 0.41 0.02 0.00 7 7 0.02 0.00 0.00 -0.07 -0.03 0.00 0.07 -0.02 0.00 8 7 -0.01 0.02 0.00 -0.04 0.08 0.00 -0.04 0.00 0.00 9 7 -0.01 -0.02 0.00 0.04 0.00 0.00 0.03 0.09 0.00 10 5 0.00 0.01 0.00 0.05 -0.03 0.00 -0.02 -0.02 0.00 11 5 -0.01 0.00 0.00 0.02 -0.03 0.00 -0.01 -0.04 0.00 12 5 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.04 -0.04 0.00 19 20 21 A A A Frequencies -- 1245.1261 1314.1724 1399.9185 Red. masses -- 4.3302 1.4695 1.9481 Frc consts -- 3.9553 1.4953 2.2494 IR Inten -- 0.0001 0.0001 11.0672 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.26 0.00 0.10 0.22 0.00 -0.04 -0.30 0.00 2 1 0.23 -0.31 0.00 -0.30 0.41 0.00 0.35 -0.49 0.00 3 1 0.28 0.03 0.00 -0.24 -0.03 0.00 0.18 -0.08 0.00 4 1 0.15 0.35 0.00 -0.20 -0.47 0.00 -0.09 -0.38 0.00 5 1 -0.17 0.23 0.00 0.14 -0.20 0.00 0.26 -0.38 0.00 6 1 -0.38 -0.04 0.00 0.51 0.06 0.00 0.23 -0.06 0.00 7 7 -0.15 -0.02 0.00 -0.11 -0.01 0.00 -0.02 -0.08 0.00 8 7 0.09 -0.12 0.00 0.06 -0.09 0.00 -0.05 0.05 0.00 9 7 0.06 0.13 0.00 0.04 0.10 0.00 0.08 0.02 0.00 10 5 0.12 0.26 0.00 0.01 0.01 0.00 0.10 0.09 0.00 11 5 -0.29 -0.03 0.00 -0.01 0.00 0.00 -0.07 -0.08 0.00 12 5 0.17 -0.23 0.00 0.01 -0.01 0.00 -0.13 0.16 0.00 22 23 24 A A A Frequencies -- 1400.2293 1491.9981 1492.2739 Red. masses -- 1.9487 4.2205 4.2251 Frc consts -- 2.2511 5.5354 5.5435 IR Inten -- 11.1427 493.7952 493.7224 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.31 0.00 -0.18 0.08 0.00 0.10 0.23 0.00 2 1 -0.12 0.02 0.00 -0.27 0.45 0.00 0.25 -0.20 0.00 3 1 -0.43 -0.09 0.00 0.20 0.12 0.00 0.14 -0.16 0.00 4 1 -0.24 -0.42 0.00 0.08 -0.04 0.00 -0.24 -0.56 0.00 5 1 -0.12 -0.01 0.00 0.05 -0.23 0.00 -0.21 0.00 0.00 6 1 -0.56 -0.10 0.00 -0.52 -0.10 0.00 -0.31 0.05 0.00 7 7 0.07 -0.02 0.00 0.25 -0.02 0.00 0.13 0.10 0.00 8 7 -0.06 -0.06 0.00 0.18 -0.17 0.00 -0.02 0.16 0.00 9 7 -0.02 0.07 0.00 0.09 -0.04 0.00 0.11 0.26 0.00 10 5 0.02 0.17 0.00 -0.16 0.07 0.00 -0.10 -0.24 0.00 11 5 0.19 -0.01 0.00 -0.24 0.06 0.00 -0.11 -0.16 0.00 12 5 -0.04 -0.07 0.00 -0.20 0.13 0.00 -0.04 -0.20 0.00 25 26 27 A A A Frequencies -- 2640.8856 2641.1494 2650.9382 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5147 4.5156 4.5584 IR Inten -- 283.4861 283.5489 0.0909 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.14 0.00 -0.67 0.29 0.00 0.53 -0.23 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 1 -0.05 0.44 0.00 -0.07 0.67 0.00 -0.07 0.58 0.00 4 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.66 0.49 0.00 -0.05 -0.04 0.00 -0.45 -0.33 0.00 6 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 5 -0.03 0.01 0.00 0.06 -0.03 0.00 -0.05 0.02 0.00 11 5 0.01 -0.04 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 12 5 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 28 29 30 A A A Frequencies -- 3641.5423 3643.2301 3643.5978 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4131 8.4156 8.4174 IR Inten -- 0.5742 39.7054 39.1685 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 -0.38 -0.28 0.00 0.04 0.03 0.00 0.70 0.52 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.56 -0.24 0.00 -0.64 0.28 0.00 0.33 -0.15 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.63 0.00 -0.08 0.70 0.00 -0.04 0.30 0.00 7 7 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 8 7 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 9 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52834 342.58568 685.11402 X 1.00000 -0.00143 0.00000 Y 0.00143 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25282 0.12642 Rotational constants (GHZ): 5.26888 5.26800 2.63422 Zero-point vibrational energy 245799.0 (Joules/Mol) 58.74737 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.59 416.77 581.50 755.40 755.56 (Kelvin) 1021.68 1022.56 1054.03 1243.70 1334.24 1334.64 1347.93 1358.58 1358.92 1359.51 1513.34 1554.79 1554.86 1791.46 1890.80 2014.17 2014.62 2146.65 2147.05 3799.64 3800.02 3814.10 5239.36 5241.79 5242.32 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099776 Thermal correction to Gibbs Free Energy= 0.065493 Sum of electronic and zero-point Energies= -242.590967 Sum of electronic and thermal Energies= -242.585756 Sum of electronic and thermal Enthalpies= -242.584812 Sum of electronic and thermal Free Energies= -242.619094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.446 72.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.484 7.172 Vibration 1 0.685 1.694 1.481 Vibration 2 0.686 1.693 1.476 Vibration 3 0.769 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 0.750640D-30 -30.124568 -69.364382 Total V=0 0.865966D+13 12.937501 29.789697 Vib (Bot) 0.257699D-42 -42.588888 -98.064538 Vib (Bot) 1 0.662465D+00 -0.178837 -0.411788 Vib (Bot) 2 0.660290D+00 -0.180265 -0.415076 Vib (Bot) 3 0.439652D+00 -0.356891 -0.821772 Vib (Bot) 4 0.306017D+00 -0.514255 -1.184116 Vib (Bot) 5 0.305922D+00 -0.514389 -1.184425 Vib (V=0) 0.297291D+01 0.473182 1.089541 Vib (V=0) 1 0.132998D+01 0.123844 0.285161 Vib (V=0) 2 0.132824D+01 0.123277 0.283856 Vib (V=0) 3 0.116580D+01 0.066625 0.153410 Vib (V=0) 4 0.108621D+01 0.035915 0.082698 Vib (V=0) 5 0.108616D+01 0.035895 0.082652 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101499D+06 5.006461 11.527802 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000084202 -0.000039362 0.000000134 2 1 -0.000023783 -0.000009856 -0.000002071 3 1 -0.000005556 0.000093372 -0.000000585 4 1 0.000015975 -0.000018247 -0.000000871 5 1 -0.000070240 -0.000052404 0.000000704 6 1 -0.000007001 0.000015448 0.000000583 7 7 -0.000057032 -0.000033357 -0.000002523 8 7 0.000017595 -0.000022344 0.000006474 9 7 -0.000005166 -0.000014218 0.000002370 10 5 -0.000151879 0.000078099 -0.000001378 11 5 0.000008187 -0.000169649 -0.000002408 12 5 0.000194699 0.000172519 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194699 RMS 0.000066199 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 0.00862 0.01375 0.02656 0.03929 Eigenvalues --- 0.03930 0.04350 0.04714 0.04718 0.05459 Eigenvalues --- 0.05461 0.08139 0.08142 0.13846 0.16557 Eigenvalues --- 0.16585 0.17008 0.17468 0.22386 0.32876 Eigenvalues --- 0.32882 0.59990 0.60004 0.71554 0.74203 Eigenvalues --- 0.99781 0.99820 1.15104 1.15144 1.15380 Angle between quadratic step and forces= 47.72 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000003 0.000012 -0.000002 -0.000002 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.58557 0.00008 0.00000 0.00022 0.00022 4.58579 Y1 -1.99335 -0.00004 0.00000 -0.00004 -0.00005 -1.99340 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X2 3.67476 -0.00002 0.00000 -0.00025 -0.00024 3.67452 Y2 2.71967 -0.00001 0.00000 -0.00001 -0.00002 2.71965 Z2 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00006 X3 -0.56647 -0.00001 0.00000 0.00008 0.00010 -0.56637 Y3 4.96762 0.00009 0.00000 0.00025 0.00025 4.96787 Z3 0.00021 0.00000 0.00000 -0.00016 -0.00015 0.00005 X4 -4.19271 0.00002 0.00000 -0.00010 -0.00009 -4.19279 Y4 1.82267 -0.00002 0.00000 -0.00035 -0.00033 1.82234 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X5 -4.01900 -0.00007 0.00000 0.00011 0.00010 -4.01890 Y5 -2.97465 -0.00005 0.00000 0.00009 0.00011 -2.97454 Z5 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 X6 0.51797 -0.00001 0.00000 -0.00022 -0.00023 0.51774 Y6 -4.54204 0.00002 0.00000 -0.00005 -0.00005 -4.54209 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X7 0.30181 -0.00006 0.00000 -0.00001 -0.00002 0.30180 Y7 -2.64621 -0.00003 0.00000 -0.00008 -0.00008 -2.64629 Z7 0.00005 0.00000 0.00000 -0.00006 -0.00005 0.00000 X8 2.14104 0.00002 0.00000 -0.00011 -0.00010 2.14094 Y8 1.58450 -0.00002 0.00000 -0.00011 -0.00011 1.58439 Z8 -0.00009 0.00001 0.00000 0.00011 0.00013 0.00004 X9 -2.44286 -0.00001 0.00000 0.00001 0.00002 -2.44284 Y9 1.06184 -0.00001 0.00000 0.00006 0.00007 1.06190 Z9 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 X10 2.51470 -0.00015 0.00000 -0.00018 -0.00018 2.51452 Y10 -1.09310 0.00008 0.00000 0.00002 0.00002 -1.09308 Z10 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 X11 -0.31063 0.00001 0.00000 -0.00004 -0.00003 -0.31066 Y11 2.72406 -0.00017 0.00000 -0.00016 -0.00016 2.72391 Z11 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00004 X12 -2.20407 0.00019 0.00000 0.00042 0.00042 -2.20365 Y12 -1.63113 0.00017 0.00000 0.00035 0.00036 -1.63078 Z12 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000418 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.223179D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:23:54 2018.