Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046753/Gau-30227.inp" -scrdir="/home/scan-user-1/run/10046753/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30269. 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 3-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1659211.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; ---------------------- jhm_borazine_freq_631G ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.79478 -1.62264 0.00003 H 0.50787 2.36563 0.00005 H -2.30264 -0.74299 0.00006 N 0.29592 1.3785 -0.00002 N 1.04587 -0.94552 -0.0001 N -1.3418 -0.43298 0.00007 B -1.07588 0.9727 -0.00004 H -1.96269 1.77441 -0.00016 B 1.38033 0.44539 0.00006 H 2.51803 0.81255 0.00025 B -0.30444 -1.41809 0.00001 H -0.55533 -2.58695 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 1.794775 -1.622640 0.000031 2 1 0 0.507866 2.365630 0.000051 3 1 0 -2.302644 -0.742991 0.000063 4 7 0 0.295916 1.378503 -0.000023 5 7 0 1.045872 -0.945524 -0.000103 6 7 0 -1.341796 -0.432977 0.000065 7 5 0 -1.075882 0.972695 -0.000035 8 1 0 -1.962693 1.774407 -0.000157 9 5 0 1.380331 0.445394 0.000055 10 1 0 2.518033 0.812551 0.000254 11 5 0 -0.304441 -1.418092 0.000009 12 1 0 -0.555326 -2.586951 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190756 0.000000 3 H 4.190779 4.190763 0.000000 4 N 3.354614 1.009625 3.354587 0.000000 5 N 1.009625 3.354578 3.354635 2.442035 0.000000 6 N 3.354605 3.354616 1.009622 2.442040 2.442061 7 B 3.869940 2.109153 2.109152 1.430563 2.860315 8 H 5.065421 2.540316 2.540248 2.293045 4.055797 9 B 2.109153 2.109147 3.869957 1.430611 1.430565 10 H 2.540326 2.540241 5.065436 2.293056 2.293052 11 B 2.109158 3.869935 2.109165 2.860310 1.430617 12 H 2.540250 5.065416 2.540336 4.055791 2.293059 6 7 8 9 10 6 N 0.000000 7 B 1.430603 0.000000 8 H 2.293045 1.195481 0.000000 9 B 2.860334 2.512176 3.597511 0.000000 10 H 4.055813 3.597481 4.582802 1.195479 0.000000 11 B 1.430579 2.512167 3.597478 2.512178 3.597517 12 H 2.293063 3.597507 4.582808 3.597483 4.582810 11 12 11 B 0.000000 12 H 1.195481 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 1.791860 -1.625858 0.000031 2 1 0 0.512111 2.364715 0.000051 3 1 0 -2.303973 -0.738858 0.000063 4 7 0 0.298389 1.377970 -0.000023 5 7 0 1.044174 -0.947399 -0.000103 6 7 0 -1.342571 -0.430569 0.000065 7 5 0 -1.074135 0.974624 -0.000035 8 1 0 -1.959505 1.777926 -0.000157 9 5 0 1.381128 0.442916 0.000055 10 1 0 2.519487 0.808031 0.000254 11 5 0 -0.306985 -1.417544 0.000009 12 1 0 -0.559967 -2.585950 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683860 5.2683090 2.6341738 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 197.7411059588 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) = -242.684598059 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 3.34D+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= 3.04D+00 4.63D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.26D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.60D-05 1.50D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.32D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.25D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.49D-14 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 207 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 -- -14.31553 -14.31553 -14.31552 -6.74686 -6.74685 Alpha occ. eigenvalues -- -6.74685 -0.88859 -0.83524 -0.83524 -0.55149 Alpha occ. eigenvalues -- -0.52453 -0.52453 -0.43423 -0.43423 -0.43206 Alpha occ. eigenvalues -- -0.38632 -0.36138 -0.31978 -0.31978 -0.27600 Alpha occ. eigenvalues -- -0.27600 Alpha virt. eigenvalues -- 0.02423 0.02424 0.08943 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12491 0.16896 0.19643 0.19643 0.24265 Alpha virt. eigenvalues -- 0.27191 0.27191 0.28679 0.34536 0.34536 Alpha virt. eigenvalues -- 0.42104 0.45520 0.45520 0.47908 0.47909 Alpha virt. eigenvalues -- 0.50095 0.55317 0.55317 0.63681 0.67009 Alpha virt. eigenvalues -- 0.76388 0.76390 0.79008 0.79009 0.83798 Alpha virt. eigenvalues -- 0.83798 0.87421 0.88042 0.88489 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07176 1.07176 1.09345 Alpha virt. eigenvalues -- 1.11141 1.12859 1.20987 1.20988 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30819 1.30819 1.31011 1.42159 Alpha virt. eigenvalues -- 1.42160 1.49832 1.66258 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80280 1.80281 1.84821 1.84822 1.91413 Alpha virt. eigenvalues -- 1.93267 1.93268 1.98913 2.14861 2.14862 Alpha virt. eigenvalues -- 2.29930 2.32478 2.33071 2.33071 2.34691 Alpha virt. eigenvalues -- 2.34691 2.35688 2.37695 2.37695 2.44111 Alpha virt. eigenvalues -- 2.47267 2.49557 2.49557 2.59831 2.59832 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73528 2.89995 2.89996 Alpha virt. eigenvalues -- 2.90097 3.11385 3.14758 3.14759 3.15192 Alpha virt. eigenvalues -- 3.44153 3.44154 3.56627 3.62918 3.62919 Alpha virt. eigenvalues -- 4.02060 4.16656 4.16656 4.31226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31553 -14.31553 -14.31552 -6.74686 -6.74685 1 1 H 1S 0.00020 0.00004 0.00009 -0.00021 -0.00006 2 2S -0.00038 -0.00010 -0.00022 0.00033 -0.00002 3 3PX 0.00007 0.00001 0.00001 -0.00029 0.00034 4 3PY -0.00007 -0.00001 -0.00001 0.00010 0.00040 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00003 -0.00011 0.00019 -0.00022 -0.00003 7 2S 0.00004 0.00019 -0.00041 0.00011 0.00048 8 3PX -0.00001 -0.00001 0.00001 0.00000 0.00011 9 3PY -0.00003 -0.00007 0.00006 -0.00017 -0.00031 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00006 0.00017 0.00012 -0.00021 -0.00008 12 2S 0.00010 -0.00033 -0.00029 0.00028 -0.00027 13 3PX 0.00004 -0.00008 -0.00003 0.00029 -0.00021 14 3PY 0.00002 -0.00002 -0.00001 -0.00007 0.00030 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S -0.16644 -0.56260 0.80063 0.00001 -0.00028 17 2S -0.00581 -0.01969 0.02814 0.00098 0.00011 18 2PX -0.00002 -0.00006 0.00008 -0.00005 0.00004 19 2PY -0.00008 -0.00026 0.00035 -0.00032 -0.00022 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00079 -0.00259 0.00350 -0.00853 -0.00109 22 3PX -0.00001 0.00004 0.00002 0.00074 -0.00054 23 3PY 0.00007 0.00012 0.00006 0.00444 0.00214 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00145 0.00487 -0.00699 0.00044 -0.00016 26 4YY 0.00137 0.00472 -0.00682 0.00022 -0.00037 27 4ZZ 0.00143 0.00482 -0.00680 0.00062 0.00021 28 4XY 0.00001 -0.00006 0.00004 -0.00009 -0.00017 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.92159 0.18289 0.32011 -0.00013 0.00004 32 2S 0.03232 0.00643 0.01130 0.00090 0.00028 33 2PX 0.00031 0.00006 0.00010 -0.00032 0.00012 34 2PY -0.00029 -0.00005 -0.00009 0.00022 0.00024 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00415 0.00080 0.00132 -0.00795 -0.00240 37 3PX -0.00006 0.00003 0.00009 0.00407 -0.00121 38 3PY 0.00005 0.00001 -0.00009 -0.00277 -0.00297 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00788 -0.00160 -0.00279 0.00020 -0.00016 41 4YY -0.00791 -0.00155 -0.00280 0.00011 0.00041 42 4ZZ -0.00787 -0.00155 -0.00270 0.00064 0.00016 43 4XY -0.00015 -0.00003 -0.00002 0.00023 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S -0.32895 0.79703 0.49170 -0.00009 0.00019 47 2S -0.01151 0.02795 0.01732 0.00092 0.00036 48 2PX 0.00015 -0.00035 -0.00020 0.00038 -0.00005 49 2PY 0.00005 -0.00011 -0.00006 0.00004 0.00016 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00153 0.00358 0.00210 -0.00809 -0.00303 52 3PX -0.00009 0.00006 -0.00010 -0.00483 -0.00003 53 3PY -0.00001 0.00003 -0.00004 -0.00061 -0.00214 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00274 -0.00675 -0.00422 0.00010 0.00024 56 4YY 0.00286 -0.00691 -0.00430 0.00029 0.00040 57 4ZZ 0.00282 -0.00680 -0.00416 0.00064 0.00013 58 4XY -0.00002 0.00009 0.00002 -0.00020 0.00021 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 0.00000 0.00001 0.38332 0.29973 62 2S -0.00006 0.00005 0.00023 0.02195 0.01710 63 2PX -0.00003 -0.00027 0.00031 0.00095 0.00043 64 2PY 0.00010 -0.00039 -0.00013 -0.00083 -0.00052 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00032 -0.00011 -0.00063 -0.00240 -0.00302 67 3PX 0.00007 0.00023 -0.00014 0.00458 0.00005 68 3PY -0.00012 0.00027 0.00002 -0.00389 -0.00124 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00004 -0.00016 0.00021 -0.00302 -0.00223 71 4YY -0.00009 0.00023 0.00015 -0.00292 -0.00294 72 4ZZ 0.00003 -0.00001 -0.00007 -0.00392 -0.00309 73 4XY -0.00004 0.00000 0.00013 -0.00034 0.00007 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 8 H 1S 0.00000 0.00000 0.00001 -0.00046 -0.00027 77 2S 0.00001 0.00001 0.00006 0.00399 0.00097 78 3PX 0.00001 0.00000 -0.00002 -0.00005 0.00008 79 3PY -0.00001 0.00001 0.00001 0.00002 0.00005 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.00000 0.00000 0.00001 0.47939 0.73372 82 2S 0.00012 -0.00004 0.00021 0.02742 0.04181 83 2PX -0.00005 0.00014 -0.00032 -0.00136 -0.00131 84 2PY -0.00041 -0.00022 0.00007 -0.00041 -0.00049 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00041 0.00026 -0.00053 -0.00356 -0.00824 87 3PX 0.00002 -0.00016 0.00012 -0.00547 0.00087 88 3PY 0.00030 0.00015 -0.00009 -0.00148 -0.00035 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00004 -0.00009 0.00012 -0.00371 -0.00659 91 4YY 0.00024 -0.00002 0.00019 -0.00397 -0.00646 92 4ZZ -0.00004 0.00002 -0.00006 -0.00491 -0.00757 93 4XY 0.00010 0.00012 -0.00013 0.00026 -0.00040 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00001 0.00000 0.00001 -0.00053 -0.00059 97 2S 0.00002 0.00001 0.00005 0.00395 0.00078 98 3PX 0.00001 -0.00001 0.00002 0.00004 -0.00013 99 3PY 0.00001 0.00000 0.00000 -0.00002 0.00002 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 0.00000 0.00001 0.78044 -0.59781 102 2S 0.00010 0.00016 0.00016 0.04456 -0.03400 103 2PX 0.00045 -0.00016 -0.00001 0.00040 -0.00021 104 2PY 0.00004 0.00026 0.00022 0.00188 -0.00082 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00032 -0.00054 -0.00035 -0.00718 0.00778 107 3PX -0.00033 0.00012 0.00004 0.00090 0.00060 108 3PY -0.00001 -0.00018 -0.00003 0.00447 0.00412 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00020 0.00017 0.00016 -0.00664 0.00521 111 4YY -0.00004 0.00010 0.00006 -0.00651 0.00591 112 4ZZ -0.00003 -0.00006 -0.00004 -0.00802 0.00619 113 4XY 0.00016 -0.00013 -0.00006 0.00007 0.00033 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00001 0.00001 0.00001 -0.00075 0.00039 117 2S 0.00002 0.00002 0.00005 0.00381 0.00137 118 3PX -0.00001 0.00000 0.00000 0.00001 -0.00001 119 3PY -0.00001 -0.00002 -0.00001 0.00003 -0.00016 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74685 -0.88859 -0.83524 -0.83524 -0.55149 1 1 H 1S -0.00006 0.07132 0.11803 -0.06544 0.15889 2 2S -0.00040 0.00672 0.02455 -0.01361 0.08543 3 3PX 0.00005 -0.00699 -0.01114 0.00620 -0.00618 4 3PY -0.00022 0.00634 0.01013 -0.00559 0.00561 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 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0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00205 0.02880 0.00400 0.08527 0.00000 117 2S -0.00445 0.03306 0.00431 0.09194 0.00000 118 3PX -0.00001 0.00007 0.00025 0.00020 0.00000 119 3PY -0.00013 0.00147 0.00020 0.00214 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 106 107 108 109 110 106 3S 0.07626 107 3PX 0.00000 0.01957 108 3PY 0.00000 0.00000 0.02404 109 3PZ 0.00000 0.00000 0.00000 0.03346 110 4XX -0.00080 0.00000 0.00000 0.00000 0.00296 111 4YY 0.00335 0.00000 0.00000 0.00000 -0.00070 112 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00019 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.03036 0.00100 0.02139 0.00000 -0.00120 117 2S 0.05223 0.00100 0.02140 0.00000 -0.00598 118 3PX 0.00003 0.00003 0.00002 0.00000 0.00000 119 3PY 0.00055 0.00002 0.00005 0.00000 -0.00002 120 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 111 112 113 114 115 111 4YY 0.00297 112 4ZZ 0.00006 0.00100 113 4XY 0.00000 0.00000 0.00419 114 4XZ 0.00000 0.00000 0.00000 0.00167 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 116 12 H 1S 0.00642 -0.00022 0.00087 0.00000 0.00000 117 2S 0.00898 0.00021 0.00041 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 119 3PY 0.00014 -0.00002 0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 116 117 118 119 120 116 12 H 1S 0.21113 117 2S 0.14975 0.26877 118 3PX 0.00000 0.00000 0.00004 119 3PY 0.00000 0.00000 0.00000 0.00038 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 H 1S 0.52087 2 2S 0.20133 3 3PX 0.01054 4 3PY 0.00974 5 3PZ 0.00700 6 2 H 1S 0.52087 7 2S 0.20133 8 3PX 0.00637 9 3PY 0.01392 10 3PZ 0.00700 11 3 H 1S 0.52087 12 2S 0.20132 13 3PX 0.01351 14 3PY 0.00677 15 3PZ 0.00700 16 4 N 1S 1.99164 17 2S 0.77178 18 2PX 0.88391 19 2PY 0.81041 20 2PZ 0.86384 21 3S 0.79848 22 3PX 0.33602 23 3PY 0.34925 24 3PZ 0.68627 25 4XX -0.00344 26 4YY -0.00410 27 4ZZ -0.01870 28 4XY 0.00390 29 4XZ 0.00110 30 4YZ 0.00058 31 5 N 1S 1.99164 32 2S 0.77178 33 2PX 0.84324 34 2PY 0.85108 35 2PZ 0.86384 36 3S 0.79848 37 3PX 0.34336 38 3PY 0.34192 39 3PZ 0.68627 40 4XX -0.00588 41 4YY -0.00581 42 4ZZ -0.01870 43 4XY 0.00805 44 4XZ 0.00082 45 4YZ 0.00087 46 6 N 1S 1.99164 47 2S 0.77177 48 2PX 0.81432 49 2PY 0.88000 50 2PZ 0.86384 51 3S 0.79849 52 3PX 0.34854 53 3PY 0.33674 54 3PZ 0.68627 55 4XX -0.00449 56 4YY -0.00390 57 4ZZ -0.01870 58 4XY 0.00474 59 4XZ 0.00061 60 4YZ 0.00108 61 7 B 1S 1.99177 62 2S 0.54674 63 2PX 0.62510 64 2PY 0.62063 65 2PZ 0.25162 66 3S 0.24550 67 3PX 0.08315 68 3PY 0.07539 69 3PZ 0.16724 70 4XX 0.02782 71 4YY 0.02847 72 4ZZ -0.02133 73 4XY 0.02874 74 4XZ 0.01039 75 4YZ 0.01144 76 8 H 1S 0.52861 77 2S 0.55225 78 3PX 0.00300 79 3PY 0.00254 80 3PZ 0.00052 81 9 B 1S 1.99177 82 2S 0.54674 83 2PX 0.64151 84 2PY 0.60421 85 2PZ 0.25162 86 3S 0.24550 87 3PX 0.11182 88 3PY 0.04672 89 3PZ 0.16724 90 4XX 0.02401 91 4YY 0.02944 92 4ZZ -0.02133 93 4XY 0.03158 94 4XZ 0.00650 95 4YZ 0.01532 96 10 H 1S 0.52861 97 2S 0.55225 98 3PX 0.00468 99 3PY 0.00086 100 3PZ 0.00052 101 11 B 1S 1.99177 102 2S 0.54674 103 2PX 0.60197 104 2PY 0.64375 105 2PZ 0.25162 106 3S 0.24550 107 3PX 0.04284 108 3PY 0.11569 109 3PZ 0.16723 110 4XX 0.02940 111 4YY 0.02332 112 4ZZ -0.02133 113 4XY 0.03231 114 4XZ 0.01584 115 4YZ 0.00598 116 12 H 1S 0.52861 117 2S 0.55224 118 3PX 0.00063 119 3PY 0.00491 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455039 -0.000107 -0.000107 0.002235 0.356294 0.002234 2 H -0.000107 0.455041 -0.000107 0.356294 0.002234 0.002235 3 H -0.000107 -0.000107 0.455037 0.002234 0.002234 0.356294 4 N 0.002235 0.356294 0.002234 6.334756 -0.026499 -0.026498 5 N 0.356294 0.002234 0.002234 -0.026499 6.334760 -0.026492 6 N 0.002234 0.002235 0.356294 -0.026498 -0.026492 6.334777 7 B 0.000831 -0.030034 -0.030033 0.460162 -0.017060 0.460132 8 H 0.000008 -0.003441 -0.003441 -0.037369 -0.000060 -0.037373 9 B -0.030035 -0.030033 0.000831 0.460126 0.460164 -0.017059 10 H -0.003442 -0.003441 0.000008 -0.037372 -0.037368 -0.000060 11 B -0.030032 0.000831 -0.030032 -0.017059 0.460127 0.460149 12 H -0.003441 0.000008 -0.003441 -0.000060 -0.037372 -0.037370 7 8 9 10 11 12 1 H 0.000831 0.000008 -0.030035 -0.003442 -0.030032 -0.003441 2 H -0.030034 -0.003441 -0.030033 -0.003441 0.000831 0.000008 3 H -0.030033 -0.003441 0.000831 0.000008 -0.030032 -0.003441 4 N 0.460162 -0.037369 0.460126 -0.037372 -0.017059 -0.000060 5 N -0.017060 -0.000060 0.460164 -0.037368 0.460127 -0.037372 6 N 0.460132 -0.037373 -0.017059 -0.000060 0.460149 -0.037370 7 B 3.477716 0.383107 -0.008995 0.002913 -0.008997 0.002913 8 H 0.383107 0.779862 0.002913 -0.000098 0.002913 -0.000098 9 B -0.008995 0.002913 3.477715 0.383107 -0.008993 0.002913 10 H 0.002913 -0.000098 0.383107 0.779856 0.002913 -0.000098 11 B -0.008997 0.002913 -0.008993 0.002913 3.477696 0.383106 12 H 0.002913 -0.000098 0.002913 -0.000098 0.383106 0.779854 Mulliken charges: 1 1 H 0.250523 2 H 0.250521 3 H 0.250523 4 N -0.470950 5 N -0.470961 6 N -0.470969 7 B 0.307344 8 H -0.086922 9 B 0.307345 10 H -0.086918 11 B 0.307377 12 H -0.086913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220429 5 N -0.220439 6 N -0.220446 7 B 0.220422 9 B 0.220428 11 B 0.220464 APT charges: 1 1 H 0.189244 2 H 0.189247 3 H 0.189257 4 N -0.820775 5 N -0.820815 6 N -0.820829 7 B 0.838236 8 H -0.206678 9 B 0.838234 10 H -0.206673 11 B 0.838231 12 H -0.206680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N -0.631528 5 N -0.631572 6 N -0.631571 7 B 0.631558 9 B 0.631561 11 B 0.631551 Electronic spatial extent (au): = 476.2958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2514 YY= -33.2514 ZZ= -36.8219 XY= 0.0001 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1902 YY= 1.1902 ZZ= -2.3803 XY= 0.0001 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6121 YYY= 11.5711 ZZZ= 0.0001 XYY= 8.6123 XXY= -11.5717 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0010 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9059 YYYY= -303.9034 ZZZZ= -36.6058 XXXY= 0.0004 XXXZ= -0.0032 YYYX= 0.0004 YYYZ= 0.0018 ZZZX= -0.0006 ZZZY= 0.0001 XXYY= -101.3017 XXZZ= -61.7635 YYZZ= -61.7628 XXYZ= -0.0010 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977411059588D+02 E-N=-9.594818678825D+02 KE= 2.403791756289D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315528 21.954821 2 O -14.315526 21.954821 3 O -14.315523 21.954768 4 O -6.746858 10.796520 5 O -6.746850 10.795045 6 O -6.746847 10.794973 7 O -0.888586 1.825099 8 O -0.835244 1.979305 9 O -0.835243 1.979305 10 O -0.551493 1.276763 11 O -0.524529 1.473272 12 O -0.524527 1.473265 13 O -0.434228 1.481666 14 O -0.434225 1.481675 15 O -0.432061 1.596654 16 O -0.386323 0.902380 17 O -0.361377 1.143122 18 O -0.319783 1.187563 19 O -0.319780 1.187566 20 O -0.276004 1.475499 21 O -0.276001 1.475508 22 V 0.024233 1.052958 23 V 0.024236 1.052962 24 V 0.089428 1.040090 25 V 0.118235 1.085609 26 V 0.118237 1.085608 27 V 0.124913 1.392702 28 V 0.168956 1.092003 29 V 0.196432 1.111350 30 V 0.196433 1.111360 31 V 0.242648 0.752511 32 V 0.271905 1.069740 33 V 0.271906 1.069754 34 V 0.286794 1.027797 35 V 0.345360 1.608516 36 V 0.345364 1.608577 37 V 0.421037 1.588896 38 V 0.455201 1.253705 39 V 0.455204 1.253703 40 V 0.479083 1.516984 41 V 0.479086 1.516980 42 V 0.500946 1.392794 43 V 0.553166 2.134292 44 V 0.553170 2.134273 45 V 0.636811 3.006166 46 V 0.670089 2.913993 47 V 0.763885 2.072092 48 V 0.763902 2.072100 49 V 0.790084 2.857624 50 V 0.790086 2.857621 51 V 0.837975 2.552492 52 V 0.837976 2.552482 53 V 0.874214 1.936332 54 V 0.880423 2.876512 55 V 0.884887 2.837667 56 V 0.889078 2.602382 57 V 0.889080 2.602373 58 V 1.020870 2.262268 59 V 1.071756 2.406001 60 V 1.071759 2.406014 61 V 1.093446 2.039245 62 V 1.111414 2.632757 63 V 1.128591 2.031907 64 V 1.209872 2.101340 65 V 1.209875 2.101342 66 V 1.247116 2.313585 67 V 1.247120 2.313584 68 V 1.308188 2.291220 69 V 1.308194 2.291238 70 V 1.310108 2.176288 71 V 1.421594 2.745982 72 V 1.421601 2.745991 73 V 1.498318 2.514212 74 V 1.662578 3.324679 75 V 1.744709 3.157833 76 V 1.744717 3.157833 77 V 1.802801 3.023943 78 V 1.802808 3.023956 79 V 1.848213 2.818508 80 V 1.848219 2.818512 81 V 1.914130 2.886759 82 V 1.932673 3.311271 83 V 1.932679 3.311295 84 V 1.989128 3.271115 85 V 2.148615 3.311092 86 V 2.148622 3.311097 87 V 2.299304 3.602938 88 V 2.324784 3.123544 89 V 2.330709 3.547605 90 V 2.330712 3.547598 91 V 2.346914 3.140545 92 V 2.346915 3.140546 93 V 2.356875 3.796718 94 V 2.376952 3.712635 95 V 2.376955 3.712639 96 V 2.441107 3.420376 97 V 2.472668 3.627631 98 V 2.495566 3.782822 99 V 2.495574 3.782812 100 V 2.598312 3.553993 101 V 2.598316 3.553999 102 V 2.711245 4.140664 103 V 2.711254 4.140676 104 V 2.735282 3.729519 105 V 2.899949 4.500217 106 V 2.899955 4.500217 107 V 2.900971 4.662148 108 V 3.113845 4.565079 109 V 3.147585 4.607025 110 V 3.147588 4.607038 111 V 3.151917 5.004694 112 V 3.441534 5.693591 113 V 3.441544 5.693599 114 V 3.566274 6.696358 115 V 3.629182 7.639390 116 V 3.629189 7.639405 117 V 4.020600 7.867007 118 V 4.166558 9.794661 119 V 4.166564 9.794645 120 V 4.312255 8.872447 Total kinetic energy from orbitals= 2.403791756289D+02 Exact polarizability: 62.445 0.000 62.446 0.001 0.000 27.641 Approx polarizability: 84.816 0.000 84.816 0.000 0.000 40.287 ******************************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: jhm_borazine_freq_631G 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) 0.56560 0.16543 2 H 1 S Ryd( 2S) 0.00101 0.62875 3 H 1 px Ryd( 2p) 0.00045 2.82991 4 H 1 py Ryd( 2p) 0.00043 2.77348 5 H 1 pz Ryd( 2p) 0.00039 2.26813 6 H 2 S Val( 1S) 0.56560 0.16543 7 H 2 S Ryd( 2S) 0.00101 0.62875 8 H 2 px Ryd( 2p) 0.00036 2.53655 9 H 2 py Ryd( 2p) 0.00053 3.06685 10 H 2 pz Ryd( 2p) 0.00039 2.26813 11 H 3 S Val( 1S) 0.56560 0.16543 12 H 3 S Ryd( 2S) 0.00101 0.62875 13 H 3 px Ryd( 2p) 0.00052 3.03864 14 H 3 py Ryd( 2p) 0.00037 2.56476 15 H 3 pz Ryd( 2p) 0.00039 2.26813 16 N 4 S Cor( 1S) 1.99943 -14.13066 17 N 4 S Val( 2S) 1.38314 -0.58964 18 N 4 S Ryd( 3S) 0.00034 1.59145 19 N 4 S Ryd( 4S) 0.00002 3.78890 20 N 4 px Val( 2p) 1.59661 -0.27909 21 N 4 px Ryd( 3p) 0.00101 1.15993 22 N 4 py Val( 2p) 1.49149 -0.22610 23 N 4 py Ryd( 3p) 0.00231 1.27542 24 N 4 pz Val( 2p) 1.62706 -0.22320 25 N 4 pz Ryd( 3p) 0.00005 0.82004 26 N 4 dxy Ryd( 3d) 0.00019 2.57432 27 N 4 dxz Ryd( 3d) 0.00005 1.98142 28 N 4 dyz Ryd( 3d) 0.00007 1.94590 29 N 4 dx2y2 Ryd( 3d) 0.00035 2.69877 30 N 4 dz2 Ryd( 3d) 0.00040 2.36142 31 N 5 S Cor( 1S) 1.99943 -14.13067 32 N 5 S Val( 2S) 1.38314 -0.58964 33 N 5 S Ryd( 3S) 0.00034 1.59146 34 N 5 S Ryd( 4S) 0.00002 3.78889 35 N 5 px Val( 2p) 1.53845 -0.24977 36 N 5 px Ryd( 3p) 0.00173 1.22381 37 N 5 py Val( 2p) 1.54965 -0.25542 38 N 5 py Ryd( 3p) 0.00159 1.21154 39 N 5 pz Val( 2p) 1.62706 -0.22320 40 N 5 pz Ryd( 3p) 0.00005 0.82003 41 N 5 dxy Ryd( 3d) 0.00039 2.72939 42 N 5 dxz Ryd( 3d) 0.00006 1.96175 43 N 5 dyz Ryd( 3d) 0.00006 1.96556 44 N 5 dx2y2 Ryd( 3d) 0.00015 2.54368 45 N 5 dz2 Ryd( 3d) 0.00040 2.36142 46 N 6 S Cor( 1S) 1.99943 -14.13066 47 N 6 S Val( 2S) 1.38314 -0.58964 48 N 6 S Ryd( 3S) 0.00034 1.59142 49 N 6 S Ryd( 4S) 0.00002 3.78893 50 N 6 px Val( 2p) 1.49709 -0.22892 51 N 6 px Ryd( 3p) 0.00224 1.26929 52 N 6 py Val( 2p) 1.59102 -0.27627 53 N 6 py Ryd( 3p) 0.00107 1.16605 54 N 6 pz Val( 2p) 1.62706 -0.22320 55 N 6 pz Ryd( 3p) 0.00005 0.82003 56 N 6 dxy Ryd( 3d) 0.00023 2.60591 57 N 6 dxz Ryd( 3d) 0.00007 1.94780 58 N 6 dyz Ryd( 3d) 0.00005 1.97951 59 N 6 dx2y2 Ryd( 3d) 0.00031 2.66717 60 N 6 dz2 Ryd( 3d) 0.00040 2.36142 61 B 7 S Cor( 1S) 1.99917 -6.65191 62 B 7 S Val( 2S) 0.62929 0.06990 63 B 7 S Ryd( 3S) 0.00092 0.77066 64 B 7 S Ryd( 4S) 0.00018 3.14013 65 B 7 px Val( 2p) 0.63324 0.19584 66 B 7 px Ryd( 3p) 0.00399 0.54404 67 B 7 py Val( 2p) 0.60598 0.19510 68 B 7 py Ryd( 3p) 0.00414 0.52729 69 B 7 pz Val( 2p) 0.37015 0.01422 70 B 7 pz Ryd( 3p) 0.00048 0.44322 71 B 7 dxy Ryd( 3d) 0.00137 2.25487 72 B 7 dxz Ryd( 3d) 0.00084 1.54024 73 B 7 dyz Ryd( 3d) 0.00090 1.54723 74 B 7 dx2y2 Ryd( 3d) 0.00190 2.03161 75 B 7 dz2 Ryd( 3d) 0.00050 1.90416 76 H 8 S Val( 1S) 1.07588 0.00981 77 H 8 S Ryd( 2S) 0.00025 0.73760 78 H 8 px Ryd( 2p) 0.00023 2.70823 79 H 8 py Ryd( 2p) 0.00019 2.65362 80 H 8 pz Ryd( 2p) 0.00001 2.22580 81 B 9 S Cor( 1S) 1.99917 -6.65191 82 B 9 S Val( 2S) 0.62929 0.06989 83 B 9 S Ryd( 3S) 0.00092 0.77064 84 B 9 S Ryd( 4S) 0.00018 3.14016 85 B 9 px Val( 2p) 0.73392 0.19849 86 B 9 px Ryd( 3p) 0.00341 0.60595 87 B 9 py Val( 2p) 0.50529 0.19245 88 B 9 py Ryd( 3p) 0.00472 0.46538 89 B 9 pz Val( 2p) 0.37015 0.01422 90 B 9 pz Ryd( 3p) 0.00048 0.44323 91 B 9 dxy Ryd( 3d) 0.00172 2.10644 92 B 9 dxz Ryd( 3d) 0.00062 1.51429 93 B 9 dyz Ryd( 3d) 0.00112 1.57317 94 B 9 dx2y2 Ryd( 3d) 0.00155 2.18003 95 B 9 dz2 Ryd( 3d) 0.00050 1.90416 96 H 10 S Val( 1S) 1.07588 0.00981 97 H 10 S Ryd( 2S) 0.00025 0.73760 98 H 10 px Ryd( 2p) 0.00038 2.91001 99 H 10 py Ryd( 2p) 0.00005 2.45184 100 H 10 pz Ryd( 2p) 0.00001 2.22580 101 B 11 S Cor( 1S) 1.99917 -6.65191 102 B 11 S Val( 2S) 0.62930 0.06989 103 B 11 S Ryd( 3S) 0.00092 0.77063 104 B 11 S Ryd( 4S) 0.00018 3.14019 105 B 11 px Val( 2p) 0.49165 0.19208 106 B 11 px Ryd( 3p) 0.00480 0.45700 107 B 11 py Val( 2p) 0.74755 0.19885 108 B 11 py Ryd( 3p) 0.00333 0.61435 109 B 11 pz Val( 2p) 0.37014 0.01422 110 B 11 pz Ryd( 3p) 0.00048 0.44323 111 B 11 dxy Ryd( 3d) 0.00181 2.06838 112 B 11 dxz Ryd( 3d) 0.00115 1.57666 113 B 11 dyz Ryd( 3d) 0.00059 1.51079 114 B 11 dx2y2 Ryd( 3d) 0.00146 2.21805 115 B 11 dz2 Ryd( 3d) 0.00050 1.90416 116 H 12 S Val( 1S) 1.07588 0.00981 117 H 12 S Ryd( 2S) 0.00025 0.73760 118 H 12 px Ryd( 2p) 0.00003 2.42452 119 H 12 py Ryd( 2p) 0.00040 2.93732 120 H 12 pz Ryd( 2p) 0.00001 2.22579 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43212 0.00000 0.56560 0.00228 0.56788 H 2 0.43212 0.00000 0.56560 0.00228 0.56788 H 3 0.43212 0.00000 0.56560 0.00228 0.56788 N 4 -1.10251 1.99943 6.09830 0.00478 8.10251 N 5 -1.10251 1.99943 6.09830 0.00478 8.10251 N 6 -1.10251 1.99943 6.09830 0.00478 8.10251 B 7 0.74695 1.99917 2.23865 0.01523 4.25305 H 8 -0.07657 0.00000 1.07588 0.00069 1.07657 B 9 0.74696 1.99917 2.23865 0.01522 4.25304 H 10 -0.07657 0.00000 1.07588 0.00069 1.07657 B 11 0.74697 1.99917 2.23864 0.01522 4.25303 H 12 -0.07657 0.00000 1.07588 0.00069 1.07657 ======================================================================= * Total * 0.00000 11.99579 29.93527 0.06894 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93527 ( 99.7842% of 30) Natural Minimal Basis 41.93106 ( 99.8359% of 42) Natural Rydberg Basis 0.06894 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 0.57) H 3 1S( 0.57) N 4 [core]2S( 1.38)2p( 4.72) N 5 [core]2S( 1.38)2p( 4.72) N 6 [core]2S( 1.38)2p( 4.72) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 8 1S( 1.08) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 10 1S( 1.08) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 12 1S( 1.08) 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 40.69813 1.30187 6 12 0 3 3 3 0.03 2(2) 1.90 40.69813 1.30187 6 12 0 3 3 3 0.03 3(1) 1.80 41.27963 0.72037 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28383 ( 97.613% of 30) ================== ============================ Total Lewis 41.27963 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67709 ( 1.612% of 42) Rydberg non-Lewis 0.04329 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72037 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 5 ( 28.07%) 0.5298* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0219 0.0198 0.0000 ( 71.93%) 0.8481* N 5 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.6503 0.0097 -0.5901 -0.0088 0.0001 0.0000 -0.0121 0.0000 0.0000 0.0012 -0.0119 2. (1.98494) BD ( 1) H 2 - N 4 ( 28.07%) 0.5298* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0063 -0.0289 0.0000 ( 71.93%) 0.8481* N 4 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.1859 0.0028 0.8582 0.0128 0.0000 0.0000 0.0050 0.0000 0.0000 -0.0111 -0.0119 3. (1.98494) BD ( 1) H 3 - N 6 ( 28.07%) 0.5298* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0281 -0.0090 0.0000 ( 71.93%) 0.8481* N 6 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) 0.0002 -0.4779 0.0114 -0.0006 0.8361 0.0124 0.2681 0.0040 0.0000 0.0000 -0.0071 0.0000 0.0000 -0.0099 0.0119 4. (1.98437) BD ( 1) N 4 - B 7 ( 76.47%) 0.8745* N 4 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.7626 -0.0034 0.1808 -0.0156 0.0001 0.0000 -0.0034 0.0000 0.0000 -0.0063 0.0085 ( 23.53%) 0.4851* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.7926 -0.0322 -0.2308 -0.0482 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0398 0.0206 5. (1.82092) BD ( 2) N 4 - B 7 ( 88.21%) 0.9392* N 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0015 -0.0044 0.0000 0.0000 ( 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 0.0001 0.0000 0.9976 -0.0314 0.0000 0.0607 0.0094 0.0000 0.0000 6. (1.98436) BD ( 1) N 4 - B 9 ( 76.47%) 0.8745* N 4 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0044 -0.0001 0.6195 0.0033 -0.4801 0.0156 0.0000 0.0000 -0.0070 0.0000 0.0000 0.0016 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.6261 -0.0094 0.5380 0.0572 0.0000 0.0000 -0.0441 0.0000 0.0000 0.0100 -0.0206 7. (1.98437) BD ( 1) N 5 - B 9 ( 76.47%) 0.8745* N 5 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.2248 0.0118 0.7508 -0.0108 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0061 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.1964 0.0256 -0.8018 -0.0519 -0.0001 0.0000 0.0237 0.0000 0.0000 -0.0385 -0.0206 8. (1.82092) BD ( 2) N 5 - B 9 ( 88.21%) 0.9392* N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0031 0.0035 0.0000 0.0000 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.9976 -0.0314 0.0000 -0.0222 -0.0573 0.0000 0.0000 9. (1.98436) BD ( 1) N 5 - B 11 ( 76.47%) 0.8745* N 5 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0044 0.0001 0.7255 -0.0119 0.2965 0.0107 0.0000 0.0000 -0.0049 0.0000 0.0000 -0.0053 0.0085 ( 23.53%) 0.4851* B 11 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.7790 -0.0542 -0.2732 0.0205 0.0001 0.0000 -0.0307 0.0000 0.0000 -0.0332 0.0206 10. (1.98436) BD ( 1) N 6 - B 7 ( 76.47%) 0.8745* N 6 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0044 -0.0001 0.1060 -0.0152 0.7766 -0.0049 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0069 -0.0085 ( 23.53%) 0.4851* B 7 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.1529 -0.0448 -0.8112 -0.0367 0.0000 0.0000 0.0134 0.0000 0.0000 -0.0432 -0.0206 11. (1.98437) BD ( 1) N 6 - B 11 ( 76.47%) 0.8745* N 6 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.5379 -0.0152 -0.5701 -0.0048 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0002 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.5962 -0.0578 0.5710 0.0038 0.0001 0.0000 -0.0452 0.0000 0.0000 -0.0013 -0.0206 12. (1.82092) BD ( 2) N 6 - B 11 ( 88.21%) 0.9392* N 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0046 0.0009 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 0.0001 0.0000 0.0000 0.0000 0.9976 -0.0314 0.0000 -0.0385 0.0479 0.0000 0.0000 13. (1.98669) BD ( 1) B 7 - H 8 ( 45.97%) 0.6780* B 7 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 -0.5851 0.0200 0.5309 -0.0181 -0.0001 0.0000 -0.0235 0.0000 0.0000 0.0023 -0.0098 ( 54.03%) 0.7351* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0142 -0.0129 0.0000 14. (1.98669) BD ( 1) B 9 - H 10 ( 45.97%) 0.6780* B 9 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.7523 -0.0257 0.2413 -0.0082 0.0001 0.0000 0.0137 0.0000 0.0000 0.0192 -0.0098 ( 54.03%) 0.7351* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0183 -0.0059 0.0000 15. (1.98669) BD ( 1) B 11 - H 12 ( 45.97%) 0.6780* B 11 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 -0.1672 0.0057 -0.7722 0.0264 0.0000 0.0000 0.0098 0.0000 0.0000 -0.0215 -0.0098 ( 54.03%) 0.7351* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0041 0.0187 0.0000 16. (1.99943) CR ( 1) N 4 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 5 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 6 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 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (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 21. (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 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0886 -0.0803 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0001 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.6720 0.7406 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.91( 98.48%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0253 0.1169 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9773 -0.2117 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.90( 98.48%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1139 -0.0366 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.3054 0.9522 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.90( 98.48%) 34. (0.00156) RY*( 1) N 4 s( 0.70%)p99.99( 92.50%)d 9.74( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0008 0.2037 0.0038 0.9399 0.0000 0.0000 -0.1079 0.0000 0.0000 0.2374 -0.0003 35. (0.00095) RY*( 2) N 4 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9726 -0.0002 -0.2108 0.0000 0.0001 0.0891 0.0000 0.0000 0.0404 0.0000 36. (0.00010) RY*( 3) N 4 s( 81.30%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8809 0.1923 0.0011 0.0073 0.0050 0.0339 0.0000 0.0000 0.1562 0.0001 -0.0001 -0.3441 -0.2071 37. (0.00009) RY*( 4) N 4 s( 0.00%)p 1.00( 58.12%)d 0.72( 41.88%) 38. (0.00004) RY*( 5) N 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00003) RY*( 6) N 4 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 40. (0.00002) RY*( 7) N 4 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 41. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 41.88%)d 1.39( 58.12%) 42. (0.00001) RY*( 9) N 4 s( 13.17%)p 0.55( 7.20%)d 6.05( 79.62%) 43. (0.00001) RY*(10) N 4 s( 5.23%)p 0.01( 0.03%)d18.11( 94.74%) 44. (0.00156) RY*( 1) N 5 s( 0.70%)p99.99( 92.50%)d 9.74( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0029 0.7122 -0.0026 -0.6464 0.0000 0.0000 0.2596 0.0000 0.0000 -0.0253 -0.0003 45. (0.00095) RY*( 2) N 5 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.6688 0.0007 0.7370 0.0000 0.0001 0.0095 0.0000 0.0000 0.0973 0.0000 46. (0.00010) RY*( 3) N 5 s( 81.30%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8809 0.1922 0.0038 0.0257 -0.0034 -0.0233 0.0000 0.0000 -0.3761 0.0000 0.0001 0.0368 -0.2071 47. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.12%)d 0.72( 41.88%) 48. (0.00004) RY*( 5) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00003) RY*( 6) N 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 50. (0.00002) RY*( 7) N 5 s( 99.70%)p 0.00( 0.10%)d 0.00( 0.21%) 51. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 41.88%)d 1.39( 58.12%) 52. (0.00001) RY*( 9) N 5 s( 13.24%)p 0.55( 7.22%)d 6.01( 79.54%) 53. (0.00001) RY*(10) N 5 s( 5.14%)p 0.01( 0.03%)d18.45( 94.83%) 54. (0.00156) RY*( 1) N 6 s( 0.70%)p99.99( 92.50%)d 9.74( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 -0.0037 -0.9159 -0.0012 -0.2935 0.0000 0.0000 -0.1517 0.0000 0.0000 -0.2121 -0.0003 55. (0.00095) RY*( 2) N 6 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.3038 0.0009 0.9477 0.0000 -0.0001 -0.0795 0.0000 0.0000 0.0569 0.0000 56. (0.00010) RY*( 3) N 6 s( 81.30%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8809 0.1923 -0.0049 -0.0330 -0.0016 -0.0106 0.0000 0.0000 0.2199 0.0000 -0.0001 0.3073 -0.2071 57. (0.00009) RY*( 4) N 6 s( 0.00%)p 1.00( 58.13%)d 0.72( 41.87%) 58. (0.00004) RY*( 5) N 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00003) RY*( 6) N 6 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 60. (0.00002) RY*( 7) N 6 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 61. (0.00000) RY*( 8) N 6 s( 0.00%)p 1.00( 41.87%)d 1.39( 58.13%) 62. (0.00001) RY*( 9) N 6 s( 13.18%)p 0.55( 7.21%)d 6.04( 79.62%) 63. (0.00001) RY*(10) N 6 s( 5.22%)p 0.01( 0.03%)d18.15( 94.75%) 64. (0.00333) RY*( 1) B 7 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0052 0.0135 0.0299 0.0299 0.6622 -0.0272 -0.6007 0.0000 0.0000 -0.4401 0.0001 0.0001 0.0429 -0.0482 65. (0.00273) 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 -0.0550 0.6696 -0.0607 0.7381 0.0000 -0.0001 0.0013 0.0002 0.0002 0.0130 0.0000 66. (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 -0.0002 0.0000 -0.0001 -0.0477 0.0161 0.0001 0.6780 0.7334 0.0000 0.0000 67. (0.00072) RY*( 4) B 7 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0220 -0.1269 -0.0200 0.1152 0.0000 0.0000 -0.3169 0.0000 0.0000 0.0309 0.0303 68. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 -0.0001 0.0000 -0.0387 -0.0120 -0.0427 -0.0132 0.0000 0.0000 0.0968 0.0000 0.0000 0.9935 0.0000 69. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9213 -0.0057 0.1003 0.0052 -0.0910 0.0000 0.0001 0.3366 0.0000 0.0000 -0.0328 0.0140 70. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.07%)d 0.59( 36.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0024 0.7942 -0.0001 0.4375 -0.4217 0.0000 0.0000 71. (0.00000) RY*( 8) B 7 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.73%) 72. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 37.06%)d 1.70( 62.94%) 73. (0.00001) RY*(10) B 7 s( 0.19%)p 1.21( 0.23%)d99.99( 99.59%) 74. (0.00025) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0260 0.0236 0.0000 75. (0.00001) RY*( 2) H 8 s( 0.09%)p99.99( 99.91%) 76. (0.00001) RY*( 3) H 8 s( 0.07%)p99.99( 99.93%) 77. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 78. (0.00333) RY*( 1) B 9 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0052 0.0135 0.0299 -0.0385 -0.8514 -0.0123 -0.2731 0.0000 -0.0001 0.2572 0.0001 0.0000 0.3597 -0.0482 79. (0.00273) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 0.0250 -0.3043 -0.0780 0.9489 0.0000 0.0001 -0.0106 0.0000 0.0000 0.0077 0.0000 80. (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 0.0477 -0.0161 -0.0001 -0.2961 0.9538 0.0001 0.0000 81. (0.00072) RY*( 4) B 9 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 -0.0283 0.1632 -0.0091 0.0523 0.0000 0.0001 0.1852 0.0000 0.0000 0.2590 0.0303 82. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0055 0.0549 0.0170 0.0000 0.0000 0.8120 -0.0001 0.0001 -0.5805 0.0000 83. (0.00021) RY*( 6) B 9 s( 86.70%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0073 -0.1290 0.0024 -0.0413 0.0000 -0.0008 -0.1967 0.0003 0.0001 -0.2751 0.0140 84. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.07%)d 0.59( 36.93%) 0.0000 0.0000 0.0000 0.0008 0.0000 -0.0002 0.0000 -0.0001 0.0024 0.7942 -0.0001 -0.5840 -0.1680 -0.0002 -0.0001 85. (0.00000) RY*( 8) B 9 s( 26.29%)p 0.57( 14.97%)d 2.23( 58.74%) 86. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 37.05%)d 1.70( 62.95%) 87. (0.00001) RY*(10) B 9 s( 0.18%)p 1.41( 0.25%)d99.99( 99.57%) 88. (0.00025) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0334 0.0107 0.0000 89. (0.00001) RY*( 2) H 10 s( 0.15%)p99.99( 99.85%) 90. (0.00001) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 91. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 92. (0.00333) RY*( 1) B 11 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0052 0.0135 0.0299 0.0086 0.1892 0.0395 0.8738 0.0000 0.0000 0.1829 0.0001 0.0000 -0.4026 -0.0482 93. (0.00273) 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 -0.0801 0.9740 0.0173 -0.2109 0.0000 -0.0001 0.0119 0.0000 0.0000 0.0054 0.0000 94. (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 -0.0001 0.0477 -0.0162 0.0000 0.9741 -0.2204 0.0001 -0.0001 95. (0.00072) RY*( 4) B 11 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0063 -0.0363 0.0291 -0.1675 0.0000 0.0000 0.1317 0.0000 0.0000 -0.2899 0.0303 96. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 -0.0563 -0.0174 0.0122 0.0038 0.0000 -0.0001 0.9087 0.0000 0.0000 0.4130 0.0000 97. (0.00021) RY*( 6) B 11 s( 86.70%)p 0.02( 1.84%)d 0.13( 11.46%) 0.0000 -0.0031 0.1351 0.9213 -0.0016 0.0287 -0.0075 0.1324 0.0000 -0.0004 -0.1399 0.0000 -0.0001 0.3079 0.0140 98. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.07%)d 0.59( 36.93%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 0.0000 0.0024 0.7941 0.0000 0.1465 0.5898 0.0001 0.0000 99. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 37.06%)d 1.70( 62.94%) 100. (0.00000) RY*( 9) B 11 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 101. (0.00001) RY*(10) B 11 s( 0.18%)p 1.44( 0.25%)d99.99( 99.57%) 102. (0.00025) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0074 -0.0343 0.0000 103. (0.00001) RY*( 2) H 12 s( 0.01%)p 1.00( 99.99%) 104. (0.00001) RY*( 3) H 12 s( 0.15%)p99.99( 99.85%) 105. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.01232) BD*( 1) H 1 - N 5 ( 71.93%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0219 0.0198 0.0000 ( 28.07%) -0.5298* N 5 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.6503 0.0097 -0.5901 -0.0088 0.0001 0.0000 -0.0121 0.0000 0.0000 0.0012 -0.0119 107. (0.01233) BD*( 1) H 2 - N 4 ( 71.93%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0063 -0.0289 0.0000 ( 28.07%) -0.5298* N 4 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.1859 0.0028 0.8582 0.0128 0.0000 0.0000 0.0050 0.0000 0.0000 -0.0111 -0.0119 108. (0.01232) BD*( 1) H 3 - N 6 ( 71.93%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0281 -0.0090 0.0000 ( 28.07%) -0.5298* N 6 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) 0.0002 -0.4779 0.0114 -0.0006 0.8361 0.0124 0.2681 0.0040 0.0000 0.0000 -0.0071 0.0000 0.0000 -0.0099 0.0119 109. (0.01540) BD*( 1) N 4 - B 7 ( 23.53%) 0.4851* N 4 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.7626 0.0034 -0.1808 0.0156 -0.0001 0.0000 0.0034 0.0000 0.0000 0.0063 -0.0085 ( 76.47%) -0.8745* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.7926 0.0322 0.2308 0.0482 0.0000 0.0000 0.0215 0.0000 0.0000 0.0398 -0.0206 110. (0.17640) BD*( 2) N 4 - B 7 ( 11.79%) 0.3433* N 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0015 0.0044 0.0000 0.0000 ( 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 -0.0001 0.0000 -0.9976 0.0314 0.0000 -0.0607 -0.0094 0.0000 0.0000 111. (0.01541) BD*( 1) N 4 - B 9 ( 23.53%) 0.4851* N 4 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0044 0.0001 -0.6195 -0.0033 0.4801 -0.0156 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0016 0.0085 ( 76.47%) -0.8745* B 9 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.6261 0.0094 -0.5380 -0.0572 0.0000 0.0000 0.0441 0.0000 0.0000 -0.0100 0.0206 112. (0.01540) BD*( 1) N 5 - B 9 ( 23.53%) 0.4851* N 5 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 -0.2248 -0.0118 -0.7508 0.0108 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0061 0.0085 ( 76.47%) -0.8745* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.1964 -0.0256 0.8018 0.0519 0.0001 0.0000 -0.0237 0.0000 0.0000 0.0385 0.0206 113. (0.17640) BD*( 2) N 5 - B 9 ( 11.79%) 0.3433* N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0031 -0.0035 0.0000 0.0000 ( 88.21%) -0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.9976 0.0314 0.0000 0.0222 0.0573 0.0000 0.0000 114. (0.01541) BD*( 1) N 5 - B 11 ( 23.53%) 0.4851* N 5 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0044 -0.0001 -0.7255 0.0119 -0.2965 -0.0107 0.0000 0.0000 0.0049 0.0000 0.0000 0.0053 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.7790 0.0542 0.2732 -0.0205 -0.0001 0.0000 0.0307 0.0000 0.0000 0.0332 -0.0206 115. (0.01541) BD*( 1) N 6 - B 7 ( 23.53%) 0.4851* N 6 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0044 0.0001 -0.1060 0.0152 -0.7766 0.0049 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0069 0.0085 ( 76.47%) -0.8745* B 7 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.1529 0.0448 0.8112 0.0367 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0432 0.0206 116. (0.01540) BD*( 1) N 6 - B 11 ( 23.53%) 0.4851* N 6 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 -0.5379 0.0152 0.5701 0.0048 0.0000 0.0000 0.0072 0.0000 0.0000 0.0002 0.0085 ( 76.47%) -0.8745* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.5962 0.0578 -0.5710 -0.0038 -0.0001 0.0000 0.0452 0.0000 0.0000 0.0013 0.0206 117. (0.17640) BD*( 2) N 6 - B 11 ( 11.79%) 0.3433* N 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0046 -0.0009 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 -0.0001 0.0000 0.0000 0.0000 -0.9976 0.0314 0.0000 0.0385 -0.0479 0.0000 0.0000 118. (0.00616) BD*( 1) B 7 - H 8 ( 54.03%) 0.7351* B 7 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 -0.5851 0.0200 0.5309 -0.0181 -0.0001 0.0000 -0.0235 0.0000 0.0000 0.0023 -0.0098 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0142 -0.0129 0.0000 119. (0.00616) BD*( 1) B 9 - H 10 ( 54.03%) 0.7351* B 9 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.7523 -0.0257 0.2413 -0.0082 0.0001 0.0000 0.0137 0.0000 0.0000 0.0192 -0.0098 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0183 -0.0059 0.0000 120. (0.00616) BD*( 1) B 11 - H 12 ( 54.03%) 0.7351* B 11 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 -0.1672 0.0057 -0.7722 0.0264 0.0000 0.0000 0.0098 0.0000 0.0000 -0.0215 -0.0098 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0041 0.0187 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) N 4 - B 7 90.0 196.4 90.0 192.3 4.1 90.0 18.7 2.3 5. BD ( 2) N 4 - B 7 90.0 196.4 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) N 4 - B 9 90.0 319.2 90.0 323.3 4.1 90.0 136.9 2.3 7. BD ( 1) N 5 - B 9 90.0 76.4 90.0 72.3 4.1 90.0 258.7 2.3 8. BD ( 2) N 5 - B 9 90.0 76.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 5 - B 11 90.0 199.2 90.0 203.3 4.1 90.0 16.9 2.3 10. BD ( 1) N 6 - B 7 90.0 79.2 90.0 83.3 4.1 90.0 256.9 2.3 11. BD ( 1) N 6 - B 11 90.0 316.4 90.0 312.3 4.1 90.0 138.7 2.3 12. BD ( 2) N 6 - B 11 90.0 316.4 0.0 0.0 90.0 0.0 0.0 90.0 110. BD*( 2) N 4 - B 7 90.0 196.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 5 - B 9 90.0 76.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 6 - B 11 90.0 316.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 5 / 78. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 5 / 92. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 5 /111. BD*( 1) N 4 - B 9 1.83 1.12 0.040 1. BD ( 1) H 1 - N 5 /112. BD*( 1) N 5 - B 9 1.13 1.12 0.032 1. BD ( 1) H 1 - N 5 /114. BD*( 1) N 5 - B 11 1.13 1.12 0.032 1. BD ( 1) H 1 - N 5 /116. BD*( 1) N 6 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 4 / 64. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 4 / 78. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 4 /109. BD*( 1) N 4 - B 7 1.13 1.12 0.032 2. BD ( 1) H 2 - N 4 /111. BD*( 1) N 4 - B 9 1.13 1.12 0.032 2. BD ( 1) H 2 - N 4 /112. BD*( 1) N 5 - B 9 1.83 1.12 0.040 2. BD ( 1) H 2 - N 4 /115. BD*( 1) N 6 - B 7 1.83 1.12 0.040 3. BD ( 1) H 3 - N 6 / 64. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 6 /109. BD*( 1) N 4 - B 7 1.83 1.12 0.040 3. BD ( 1) H 3 - N 6 /114. BD*( 1) N 5 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 6 /115. BD*( 1) N 6 - B 7 1.13 1.12 0.032 3. BD ( 1) H 3 - N 6 /116. BD*( 1) N 6 - B 11 1.13 1.12 0.032 4. BD ( 1) N 4 - B 7 / 79. RY*( 2) B 9 1.29 1.11 0.034 4. BD ( 1) N 4 - B 7 /107. BD*( 1) H 2 - N 4 1.65 1.18 0.039 4. BD ( 1) N 4 - B 7 /108. BD*( 1) H 3 - N 6 1.89 1.18 0.042 4. BD ( 1) N 4 - B 7 /111. BD*( 1) N 4 - B 9 5.01 1.19 0.069 4. BD ( 1) N 4 - B 7 /112. BD*( 1) N 5 - B 9 0.63 1.19 0.024 4. BD ( 1) N 4 - B 7 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 5. BD ( 2) N 4 - B 7 / 27. RY*( 2) H 2 0.74 2.54 0.040 5. BD ( 2) N 4 - B 7 / 80. RY*( 3) B 9 0.95 1.85 0.039 5. BD ( 2) N 4 - B 7 / 84. RY*( 7) B 9 1.17 1.08 0.033 5. BD ( 2) N 4 - B 7 /110. BD*( 2) N 4 - B 7 0.72 0.33 0.014 5. BD ( 2) N 4 - B 7 /113. BD*( 2) N 5 - B 9 37.59 0.33 0.100 6. BD ( 1) N 4 - B 9 / 65. RY*( 2) B 7 1.29 1.11 0.034 6. BD ( 1) N 4 - B 9 /106. BD*( 1) H 1 - N 5 1.89 1.18 0.042 6. BD ( 1) N 4 - B 9 /107. BD*( 1) H 2 - N 4 1.64 1.18 0.039 6. BD ( 1) N 4 - B 9 /109. BD*( 1) N 4 - B 7 5.01 1.19 0.069 6. BD ( 1) N 4 - B 9 /115. BD*( 1) N 6 - B 7 0.63 1.19 0.024 6. BD ( 1) N 4 - B 9 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 7. BD ( 1) N 5 - B 9 / 93. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 5 - B 9 /106. BD*( 1) H 1 - N 5 1.65 1.18 0.039 7. BD ( 1) N 5 - B 9 /107. BD*( 1) H 2 - N 4 1.89 1.18 0.042 7. BD ( 1) N 5 - B 9 /114. BD*( 1) N 5 - B 11 5.01 1.19 0.069 7. BD ( 1) N 5 - B 9 /116. BD*( 1) N 6 - B 11 0.63 1.19 0.024 7. BD ( 1) N 5 - B 9 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 8. BD ( 2) N 5 - B 9 / 23. RY*( 2) H 1 0.74 2.54 0.040 8. BD ( 2) N 5 - B 9 / 94. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 5 - B 9 / 98. RY*( 7) B 11 1.17 1.08 0.033 8. BD ( 2) N 5 - B 9 /113. BD*( 2) N 5 - B 9 0.72 0.33 0.014 8. BD ( 2) N 5 - B 9 /117. BD*( 2) N 6 - B 11 37.59 0.33 0.100 9. BD ( 1) N 5 - B 11 / 79. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) N 5 - B 11 /106. BD*( 1) H 1 - N 5 1.64 1.18 0.039 9. BD ( 1) N 5 - B 11 /108. BD*( 1) H 3 - N 6 1.89 1.18 0.042 9. BD ( 1) N 5 - B 11 /111. BD*( 1) N 4 - B 9 0.63 1.19 0.024 9. BD ( 1) N 5 - B 11 /112. BD*( 1) N 5 - B 9 5.01 1.19 0.069 9. BD ( 1) N 5 - B 11 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 10. BD ( 1) N 6 - B 7 / 93. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 6 - B 7 /107. BD*( 1) H 2 - N 4 1.89 1.18 0.042 10. BD ( 1) N 6 - B 7 /108. BD*( 1) H 3 - N 6 1.64 1.18 0.039 10. BD ( 1) N 6 - B 7 /114. BD*( 1) N 5 - B 11 0.63 1.19 0.024 10. BD ( 1) N 6 - B 7 /116. BD*( 1) N 6 - B 11 5.01 1.19 0.069 10. BD ( 1) N 6 - B 7 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 11. BD ( 1) N 6 - B 11 / 65. RY*( 2) B 7 1.29 1.11 0.034 11. BD ( 1) N 6 - B 11 /106. BD*( 1) H 1 - N 5 1.89 1.18 0.042 11. BD ( 1) N 6 - B 11 /108. BD*( 1) H 3 - N 6 1.65 1.18 0.039 11. BD ( 1) N 6 - B 11 /109. BD*( 1) N 4 - B 7 0.63 1.19 0.024 11. BD ( 1) N 6 - B 11 /115. BD*( 1) N 6 - B 7 5.01 1.19 0.069 11. BD ( 1) N 6 - B 11 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 12. BD ( 2) N 6 - B 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 6 - B 11 / 66. RY*( 3) B 7 0.95 1.85 0.039 12. BD ( 2) N 6 - B 11 / 70. RY*( 7) B 7 1.17 1.08 0.033 12. BD ( 2) N 6 - B 11 /110. BD*( 2) N 4 - B 7 37.59 0.33 0.100 12. BD ( 2) N 6 - B 11 /117. BD*( 2) N 6 - B 11 0.72 0.33 0.014 13. BD ( 1) B 7 - H 8 / 34. RY*( 1) N 4 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 / 54. RY*( 1) N 6 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 /111. BD*( 1) N 4 - B 9 3.39 0.91 0.050 13. BD ( 1) B 7 - H 8 /116. BD*( 1) N 6 - B 11 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 / 34. RY*( 1) N 4 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 / 44. RY*( 1) N 5 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 /109. BD*( 1) N 4 - B 7 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 /114. BD*( 1) N 5 - B 11 3.39 0.91 0.050 15. BD ( 1) B 11 - H 12 / 44. RY*( 1) N 5 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 / 54. RY*( 1) N 6 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 /112. BD*( 1) N 5 - B 9 3.38 0.91 0.050 15. BD ( 1) B 11 - H 12 /115. BD*( 1) N 6 - B 7 3.39 0.91 0.050 16. CR ( 1) N 4 / 65. RY*( 2) B 7 1.82 14.56 0.145 16. CR ( 1) N 4 / 79. RY*( 2) B 9 1.82 14.56 0.145 16. CR ( 1) N 4 /109. BD*( 1) N 4 - B 7 0.75 14.64 0.094 16. CR ( 1) N 4 /111. BD*( 1) N 4 - B 9 0.75 14.64 0.094 17. CR ( 1) N 5 / 79. RY*( 2) B 9 1.82 14.56 0.145 17. CR ( 1) N 5 / 93. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 5 /112. BD*( 1) N 5 - B 9 0.75 14.64 0.094 17. CR ( 1) N 5 /114. BD*( 1) N 5 - B 11 0.75 14.64 0.094 18. CR ( 1) N 6 / 65. RY*( 2) B 7 1.82 14.56 0.145 18. CR ( 1) N 6 / 93. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 6 /115. BD*( 1) N 6 - B 7 0.75 14.64 0.094 18. CR ( 1) N 6 /116. BD*( 1) N 6 - B 11 0.75 14.64 0.094 19. CR ( 1) B 7 /107. BD*( 1) H 2 - N 4 0.95 7.14 0.074 19. CR ( 1) B 7 /108. BD*( 1) H 3 - N 6 0.95 7.14 0.074 19. CR ( 1) B 7 /111. BD*( 1) N 4 - B 9 2.03 7.16 0.108 19. CR ( 1) B 7 /116. BD*( 1) N 6 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /106. BD*( 1) H 1 - N 5 0.95 7.14 0.074 20. CR ( 1) B 9 /107. BD*( 1) H 2 - N 4 0.95 7.14 0.074 20. CR ( 1) B 9 /109. BD*( 1) N 4 - B 7 2.03 7.16 0.108 20. CR ( 1) B 9 /114. BD*( 1) N 5 - B 11 2.03 7.16 0.108 21. CR ( 1) B 11 /106. BD*( 1) H 1 - N 5 0.95 7.14 0.074 21. CR ( 1) B 11 /108. BD*( 1) H 3 - N 6 0.95 7.14 0.074 21. CR ( 1) B 11 /112. BD*( 1) N 5 - B 9 2.03 7.16 0.108 21. CR ( 1) B 11 /115. BD*( 1) N 6 - B 7 2.03 7.16 0.108 110. BD*( 2) N 4 - B 7 / 66. RY*( 3) B 7 0.52 1.51 0.084 110. BD*( 2) N 4 - B 7 / 70. RY*( 7) B 7 1.60 0.75 0.104 113. BD*( 2) N 5 - B 9 / 80. RY*( 3) B 9 0.52 1.51 0.084 113. BD*( 2) N 5 - B 9 / 84. RY*( 7) B 9 1.60 0.75 0.104 117. BD*( 2) N 6 - B 11 / 94. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 6 - B 11 / 98. RY*( 7) B 11 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 5 1.98494 -0.61506 111(v),116(v),112(g),114(g) 78(v),92(v) 2. BD ( 1) H 2 - N 4 1.98494 -0.61506 115(v),112(v),109(g),111(g) 64(v),78(v) 3. BD ( 1) H 3 - N 6 1.98494 -0.61507 109(v),114(v),116(g),115(g) 92(v),64(v) 4. BD ( 1) N 4 - B 7 1.98437 -0.68879 111(g),108(v),107(g),119(v) 79(v),112(v) 5. BD ( 2) N 4 - B 7 1.82092 -0.27147 113(v),84(v),80(v),27(v) 110(g) 6. BD ( 1) N 4 - B 9 1.98436 -0.68875 109(g),106(v),107(g),118(v) 65(v),115(v) 7. BD ( 1) N 5 - B 9 1.98437 -0.68879 114(g),107(v),106(g),120(v) 93(v),116(v) 8. BD ( 2) N 5 - B 9 1.82092 -0.27148 117(v),98(v),94(v),23(v) 113(g) 9. BD ( 1) N 5 - B 11 1.98436 -0.68875 112(g),108(v),106(g),119(v) 79(v),111(v) 10. BD ( 1) N 6 - B 7 1.98436 -0.68875 116(g),107(v),108(g),120(v) 93(v),114(v) 11. BD ( 1) N 6 - B 11 1.98437 -0.68878 115(g),106(v),108(g),118(v) 65(v),109(v) 12. BD ( 2) N 6 - B 11 1.82092 -0.27147 110(v),70(v),66(v),31(v) 117(g) 13. BD ( 1) B 7 - H 8 1.98669 -0.40370 111(v),116(v),34(v),54(v) 14. BD ( 1) B 9 - H 10 1.98669 -0.40371 114(v),109(v),44(v),34(v) 15. BD ( 1) B 11 - H 12 1.98669 -0.40371 115(v),112(v),54(v),44(v) 16. CR ( 1) N 4 1.99943 -14.13100 65(v),79(v),109(g),111(g) 17. CR ( 1) N 5 1.99943 -14.13100 79(v),93(v),112(g),114(g) 18. CR ( 1) N 6 1.99943 -14.13100 93(v),65(v),116(g),115(g) 19. CR ( 1) B 7 1.99917 -6.65253 111(v),116(v),107(v),108(v) 20. CR ( 1) B 9 1.99917 -6.65254 114(v),109(v),106(v),107(v) 21. CR ( 1) B 11 1.99917 -6.65254 115(v),112(v),108(v),106(v) 22. RY*( 1) H 1 0.00102 0.69889 23. RY*( 2) H 1 0.00039 2.26813 24. RY*( 3) H 1 0.00035 2.51044 25. RY*( 4) H 1 0.00001 3.01254 26. RY*( 1) H 2 0.00102 0.69890 27. RY*( 2) H 2 0.00039 2.26813 28. RY*( 3) H 2 0.00035 2.51045 29. RY*( 4) H 2 0.00001 3.01254 30. RY*( 1) H 3 0.00102 0.69890 31. RY*( 2) H 3 0.00039 2.26813 32. RY*( 3) H 3 0.00035 2.51044 33. RY*( 4) H 3 0.00001 3.01254 34. RY*( 1) N 4 0.00156 1.47223 35. RY*( 2) N 4 0.00095 1.19008 36. RY*( 3) N 4 0.00010 2.12532 37. RY*( 4) N 4 0.00009 1.25249 38. RY*( 5) N 4 0.00004 1.98312 39. RY*( 6) N 4 0.00003 2.50528 40. RY*( 7) N 4 0.00002 3.43886 41. RY*( 8) N 4 0.00000 1.51163 42. RY*( 9) N 4 0.00001 2.49444 43. RY*( 10) N 4 0.00001 2.22247 44. RY*( 1) N 5 0.00156 1.47224 45. RY*( 2) N 5 0.00095 1.19007 46. RY*( 3) N 5 0.00010 2.12531 47. RY*( 4) N 5 0.00009 1.25255 48. RY*( 5) N 5 0.00004 1.98311 49. RY*( 6) N 5 0.00003 2.50527 50. RY*( 7) N 5 0.00002 3.44460 51. RY*( 8) N 5 0.00000 1.51158 52. RY*( 9) N 5 0.00001 2.48652 53. RY*( 10) N 5 0.00001 2.22464 54. RY*( 1) N 6 0.00156 1.47224 55. RY*( 2) N 6 0.00095 1.19007 56. RY*( 3) N 6 0.00010 2.12529 57. RY*( 4) N 6 0.00009 1.25247 58. RY*( 5) N 6 0.00004 1.98311 59. RY*( 6) N 6 0.00003 2.50528 60. RY*( 7) N 6 0.00002 3.43951 61. RY*( 8) N 6 0.00000 1.51166 62. RY*( 9) N 6 0.00001 2.49358 63. RY*( 10) N 6 0.00001 2.22269 64. RY*( 1) B 7 0.00333 0.91873 65. RY*( 2) B 7 0.00273 0.42617 66. RY*( 3) B 7 0.00202 1.57591 67. RY*( 4) B 7 0.00072 0.92310 68. RY*( 5) B 7 0.00042 2.00886 69. RY*( 6) B 7 0.00021 2.77988 70. RY*( 7) B 7 0.00012 0.81218 71. RY*( 8) B 7 0.00000 2.16711 72. RY*( 9) B 7 0.00000 1.14200 73. RY*( 10) B 7 0.00001 1.89090 74. RY*( 1) H 8 0.00025 0.73527 75. RY*( 2) H 8 0.00001 2.70816 76. RY*( 3) H 8 0.00001 2.65334 77. RY*( 4) H 8 0.00001 2.22580 78. RY*( 1) B 9 0.00333 0.91875 79. RY*( 2) B 9 0.00273 0.42617 80. RY*( 3) B 9 0.00202 1.57590 81. RY*( 4) B 9 0.00072 0.92309 82. RY*( 5) B 9 0.00042 2.00885 83. RY*( 6) B 9 0.00021 2.77989 84. RY*( 7) B 9 0.00012 0.81217 85. RY*( 8) B 9 0.00000 2.16879 86. RY*( 9) B 9 0.00000 1.14203 87. RY*( 10) B 9 0.00001 1.88921 88. RY*( 1) H 10 0.00025 0.73527 89. RY*( 2) H 10 0.00001 2.90973 90. RY*( 3) H 10 0.00001 2.45177 91. RY*( 4) H 10 0.00001 2.22580 92. RY*( 1) B 11 0.00333 0.91874 93. RY*( 2) B 11 0.00273 0.42617 94. RY*( 3) B 11 0.00202 1.57590 95. RY*( 4) B 11 0.00072 0.92310 96. RY*( 5) B 11 0.00042 2.00884 97. RY*( 6) B 11 0.00021 2.77988 98. RY*( 7) B 11 0.00012 0.81220 99. RY*( 8) B 11 0.00000 1.14200 100. RY*( 9) B 11 0.00000 2.16911 101. RY*( 10) B 11 0.00001 1.88893 102. RY*( 1) H 12 0.00025 0.73527 103. RY*( 2) H 12 0.00001 2.42447 104. RY*( 3) H 12 0.00001 2.93702 105. RY*( 4) H 12 0.00001 2.22579 106. BD*( 1) H 1 - N 5 0.01232 0.49160 107. BD*( 1) H 2 - N 4 0.01233 0.49160 108. BD*( 1) H 3 - N 6 0.01232 0.49160 109. BD*( 1) N 4 - B 7 0.01540 0.50518 110. BD*( 2) N 4 - B 7 0.17640 0.06320 113(v),117(v),70(g),66(g) 111. BD*( 1) N 4 - B 9 0.01541 0.50513 112. BD*( 1) N 5 - B 9 0.01540 0.50518 113. BD*( 2) N 5 - B 9 0.17640 0.06320 110(v),117(v),84(g),80(g) 114. BD*( 1) N 5 - B 11 0.01541 0.50512 115. BD*( 1) N 6 - B 7 0.01541 0.50514 116. BD*( 1) N 6 - B 11 0.01540 0.50516 117. BD*( 2) N 6 - B 11 0.17640 0.06320 113(v),110(v),98(g),94(g) 118. BD*( 1) B 7 - H 8 0.00616 0.50907 119. BD*( 1) B 9 - H 10 0.00616 0.50907 120. BD*( 1) B 11 - H 12 0.00616 0.50906 ------------------------------- Total Lewis 41.27963 ( 98.2848%) Valence non-Lewis 0.67709 ( 1.6121%) Rydberg non-Lewis 0.04329 ( 0.1031%) ------------------------------- 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 --- -2.9951 -0.0012 -0.0011 -0.0007 5.8360 8.5180 Low frequencies --- 289.6696 289.8120 404.3662 Diagonal vibrational polarizability: 7.3693824 7.3695774 14.1706094 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 -- 289.6693 289.8118 404.3662 Red. masses -- 2.9305 2.9306 1.9297 Frc consts -- 0.1449 0.1450 0.1859 IR Inten -- 0.0000 0.0000 23.7980 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.11 0.00 0.00 0.25 0.00 0.00 -0.16 2 1 0.00 0.00 0.27 0.00 0.00 -0.03 0.00 0.00 -0.16 3 1 0.00 0.00 -0.16 0.00 0.00 -0.21 0.00 0.00 -0.16 4 7 0.00 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 0.13 5 7 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 0.13 6 7 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 0.13 7 5 0.00 0.00 -0.09 0.00 0.00 0.21 0.00 0.00 -0.10 8 1 0.00 0.00 -0.27 0.00 0.00 0.64 0.00 0.00 -0.53 9 5 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 -0.10 10 1 0.00 0.00 -0.42 0.00 0.00 -0.56 0.00 0.00 -0.53 11 5 0.00 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 -0.10 12 1 0.00 0.00 0.69 0.00 0.00 -0.08 0.00 0.00 -0.53 4 5 6 A A A Frequencies -- 524.9860 525.0334 709.3030 Red. masses -- 6.4549 6.4547 1.1569 Frc consts -- 1.0482 1.0483 0.3429 IR Inten -- 0.6382 0.6377 0.0017 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.09 0.00 0.24 -0.26 0.00 0.00 0.00 -0.57 2 1 0.17 0.25 0.00 0.09 -0.25 0.00 0.00 0.00 0.77 3 1 0.30 0.16 0.00 0.17 -0.12 0.00 0.00 0.00 -0.20 4 7 -0.05 0.30 0.00 -0.18 -0.20 0.00 0.00 0.00 -0.07 5 7 -0.07 -0.17 0.00 0.29 -0.22 0.00 0.00 0.00 0.05 6 7 0.35 0.04 0.00 0.07 0.20 0.00 0.00 0.00 0.02 7 5 0.04 0.14 0.00 -0.28 0.22 0.00 0.00 0.00 -0.04 8 1 -0.21 -0.14 0.00 -0.23 0.27 0.00 0.00 0.00 0.09 9 5 -0.34 -0.06 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.01 10 1 -0.29 -0.19 0.00 -0.19 0.19 0.00 0.00 0.00 0.03 11 5 0.02 -0.29 0.00 0.15 0.20 0.00 0.00 0.00 0.05 12 1 -0.22 -0.23 0.00 -0.14 0.26 0.00 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 709.5565 732.1130 864.4305 Red. masses -- 1.1569 1.2598 7.4062 Frc consts -- 0.3432 0.3978 3.2606 IR Inten -- 0.0017 60.7759 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.30 -0.28 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.09 0.40 0.00 3 1 0.00 0.00 0.77 0.00 0.00 0.57 -0.39 -0.13 0.00 4 7 0.00 0.00 0.02 0.00 0.00 0.02 0.09 0.40 0.00 5 7 0.00 0.00 0.05 0.00 0.00 0.02 0.30 -0.27 0.00 6 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.39 -0.12 0.00 7 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 8 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 10 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 0.01 0.00 11 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 12 1 0.00 0.00 0.03 0.00 0.00 0.08 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 928.5751 928.6247 937.5720 Red. masses -- 1.4790 1.4789 1.4562 Frc consts -- 0.7514 0.7514 0.7542 IR Inten -- 0.0004 0.0000 235.2568 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 -0.27 2 1 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 -0.27 3 1 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.27 4 7 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.06 5 7 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.06 6 7 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.06 7 5 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.10 8 1 0.00 0.00 -0.55 0.00 0.00 0.55 0.00 0.00 0.50 9 5 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 -0.10 10 1 0.00 0.00 -0.20 0.00 0.00 -0.75 0.00 0.00 0.50 11 5 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 -0.10 12 1 0.00 0.00 0.75 0.00 0.00 0.20 0.00 0.00 0.49 13 14 15 A A A Frequencies -- 945.0554 945.0724 945.0982 Red. masses -- 1.8006 1.7422 3.8826 Frc consts -- 0.9475 0.9168 2.0433 IR Inten -- 0.0030 0.0030 0.0006 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.09 0.00 0.11 0.22 0.00 0.15 0.16 0.00 2 1 -0.14 -0.06 0.00 0.30 -0.09 0.00 0.05 -0.08 0.00 3 1 -0.11 0.30 0.00 -0.07 -0.10 0.00 -0.08 0.13 0.00 4 7 -0.04 -0.08 0.00 0.04 -0.04 0.00 0.00 -0.05 0.00 5 7 0.07 -0.02 0.00 -0.02 0.07 0.00 0.03 0.01 0.00 6 7 -0.02 0.04 0.00 -0.08 -0.04 0.00 -0.05 0.01 0.00 7 5 0.06 0.03 0.00 -0.06 0.16 0.00 0.28 -0.16 0.00 8 1 0.30 0.29 0.00 0.23 0.48 0.00 0.55 0.12 0.00 9 5 0.03 0.12 0.00 -0.06 -0.04 0.00 -0.36 -0.06 0.00 10 1 -0.15 0.67 0.00 -0.02 -0.16 0.00 -0.46 0.18 0.00 11 5 -0.08 -0.18 0.00 0.08 -0.12 0.00 0.07 0.20 0.00 12 1 -0.31 -0.14 0.00 0.62 -0.24 0.00 0.19 0.19 0.00 16 17 18 A A A Frequencies -- 1052.5622 1080.7014 1080.7244 Red. masses -- 1.0303 1.2569 1.2568 Frc consts -- 0.6725 0.8649 0.8649 IR Inten -- 0.0000 0.2036 0.2032 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.22 0.00 0.00 0.06 0.00 0.41 0.45 0.00 2 1 -0.30 0.06 0.00 0.54 -0.10 0.00 0.26 -0.09 0.00 3 1 0.09 -0.29 0.00 0.14 -0.49 0.00 -0.13 0.32 0.00 4 7 -0.02 0.00 0.00 0.09 0.00 0.00 0.03 -0.04 0.00 5 7 0.02 0.02 0.00 -0.02 0.03 0.00 0.07 0.07 0.00 6 7 0.01 -0.02 0.00 0.01 -0.08 0.00 -0.04 0.04 0.00 7 5 0.00 -0.01 0.00 -0.04 0.03 0.00 -0.01 -0.02 0.00 8 1 0.33 0.36 0.00 -0.06 0.01 0.00 -0.35 -0.39 0.00 9 5 0.00 0.01 0.00 -0.03 0.01 0.00 -0.04 -0.03 0.00 10 1 0.15 -0.47 0.00 -0.16 0.40 0.00 0.05 -0.29 0.00 11 5 0.01 0.00 0.00 -0.02 0.03 0.00 -0.02 -0.04 0.00 12 1 -0.48 0.10 0.00 -0.45 0.12 0.00 -0.23 0.00 0.00 19 20 21 A A A Frequencies -- 1245.8809 1313.7083 1400.3407 Red. masses -- 4.2912 1.4747 1.9433 Frc consts -- 3.9245 1.4995 2.2452 IR Inten -- 0.0000 0.0000 10.0461 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.28 0.00 -0.34 -0.38 0.00 -0.35 -0.30 0.00 2 1 0.38 -0.08 0.00 0.50 -0.11 0.00 -0.57 0.09 0.00 3 1 -0.12 0.37 0.00 -0.16 0.49 0.00 -0.12 0.09 0.00 4 7 0.14 -0.03 0.00 -0.11 0.02 0.00 0.06 -0.04 0.00 5 7 -0.10 -0.11 0.00 0.07 0.08 0.00 0.00 0.08 0.00 6 7 -0.04 0.14 0.00 0.03 -0.10 0.00 -0.07 -0.04 0.00 7 5 -0.19 -0.21 0.00 0.01 0.01 0.00 0.07 0.15 0.00 8 1 0.19 0.21 0.00 0.17 0.18 0.00 -0.29 -0.21 0.00 9 5 -0.09 0.27 0.00 0.00 -0.01 0.00 -0.06 -0.06 0.00 10 1 0.09 -0.27 0.00 0.08 -0.23 0.00 -0.12 0.05 0.00 11 5 0.28 -0.06 0.00 -0.01 0.00 0.00 0.18 -0.06 0.00 12 1 -0.28 0.06 0.00 -0.24 0.05 0.00 -0.44 0.06 0.00 22 23 24 A A A Frequencies -- 1400.3542 1492.3050 1492.3446 Red. masses -- 1.9432 4.2592 4.2603 Frc consts -- 2.2451 5.5885 5.5902 IR Inten -- 10.0573 495.1264 495.1235 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.34 0.00 -0.23 -0.12 0.00 -0.34 -0.43 0.00 2 1 0.18 -0.12 0.00 0.36 0.00 0.00 -0.46 0.16 0.00 3 1 0.17 -0.58 0.00 0.17 -0.58 0.00 0.11 -0.03 0.00 4 7 -0.04 -0.07 0.00 -0.15 0.11 0.00 0.24 0.01 0.00 5 7 0.08 -0.01 0.00 0.01 0.14 0.00 0.20 0.17 0.00 6 7 -0.04 0.06 0.00 -0.10 0.26 0.00 0.08 0.06 0.00 7 5 0.13 0.06 0.00 0.04 -0.19 0.00 -0.22 -0.13 0.00 8 1 -0.15 -0.28 0.00 0.20 -0.05 0.00 0.10 0.23 0.00 9 5 -0.07 0.18 0.00 0.10 -0.25 0.00 -0.15 -0.08 0.00 10 1 0.12 -0.44 0.00 -0.06 0.25 0.00 -0.20 -0.03 0.00 11 5 -0.08 -0.06 0.00 0.12 -0.17 0.00 -0.23 -0.05 0.00 12 1 0.13 -0.13 0.00 -0.18 -0.12 0.00 0.17 -0.16 0.00 25 26 27 A A A Frequencies -- 2637.4474 2637.4926 2647.4266 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5029 4.5030 4.5463 IR Inten -- 284.3813 284.3508 0.0026 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 -0.04 0.03 0.00 -0.04 0.04 0.00 0.04 -0.04 0.00 8 1 0.37 -0.33 0.00 0.47 -0.43 0.00 -0.43 0.39 0.00 9 5 0.03 0.01 0.00 -0.07 -0.02 0.00 -0.05 -0.02 0.00 10 1 -0.29 -0.09 0.00 0.72 0.23 0.00 0.55 0.18 0.00 11 5 0.02 0.08 0.00 0.00 -0.01 0.00 0.01 0.05 0.00 12 1 -0.17 -0.79 0.00 0.02 0.11 0.00 -0.12 -0.56 0.00 28 29 30 A A A Frequencies -- 3643.1268 3644.9164 3644.9710 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4207 8.4235 8.4238 IR Inten -- 0.0173 40.1317 40.1467 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.38 0.00 -0.40 0.36 0.00 0.46 -0.42 0.00 2 1 0.13 0.58 0.00 0.17 0.77 0.00 0.03 0.13 0.00 3 1 -0.54 -0.17 0.00 0.27 0.09 0.00 0.73 0.24 0.00 4 7 -0.01 -0.04 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 5 7 -0.03 0.03 0.00 0.03 -0.03 0.00 -0.03 0.03 0.00 6 7 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.05 -0.02 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 1 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 1 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 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.56055 342.56556 685.12610 X 1.00000 -0.00242 0.00001 Y 0.00242 1.00000 0.00000 Z -0.00001 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): 5.26839 5.26831 2.63417 Zero-point vibrational energy 245794.1 (Joules/Mol) 58.74621 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.77 416.97 581.79 755.34 755.41 (Kelvin) 1020.53 1020.89 1053.35 1243.72 1336.01 1336.08 1348.96 1359.72 1359.75 1359.78 1514.40 1554.89 1554.92 1792.54 1890.13 2014.78 2014.79 2147.09 2147.15 3794.69 3794.76 3809.05 5241.64 5244.22 5244.29 Zero-point correction= 0.093618 (Hartree/Particle) Thermal correction to Energy= 0.098828 Thermal correction to Enthalpy= 0.099772 Thermal correction to Gibbs Free Energy= 0.065492 Sum of electronic and zero-point Energies= -242.590980 Sum of electronic and thermal Energies= -242.585770 Sum of electronic and thermal Enthalpies= -242.584826 Sum of electronic and thermal Free Energies= -242.619106 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.016 20.441 72.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.238 14.480 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.475 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.750998D-30 -30.124361 -69.363906 Total V=0 0.864682D+13 12.936856 29.788212 Vib (Bot) 0.257815D-42 -42.588692 -98.064088 Vib (Bot) 1 0.660297D+00 -0.180261 -0.415066 Vib (Bot) 2 0.659921D+00 -0.180508 -0.415635 Vib (Bot) 3 0.439366D+00 -0.357173 -0.822421 Vib (Bot) 4 0.306055D+00 -0.514200 -1.183990 Vib (Bot) 5 0.306014D+00 -0.514258 -1.184124 Vib (V=0) 0.296842D+01 0.472525 1.088030 Vib (V=0) 1 0.132825D+01 0.123279 0.283860 Vib (V=0) 2 0.132795D+01 0.123181 0.283634 Vib (V=0) 3 0.116561D+01 0.066555 0.153249 Vib (V=0) 4 0.108623D+01 0.035923 0.082716 Vib (V=0) 5 0.108621D+01 0.035915 0.082697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101501D+06 5.006472 11.527828 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029936 -0.000023985 -0.000003803 2 1 0.000005193 0.000037925 -0.000001887 3 1 -0.000037098 -0.000015330 0.000000575 4 7 -0.000061888 -0.000383607 0.000004622 5 7 -0.000317537 0.000233975 0.000012597 6 7 0.000382373 0.000125892 -0.000004503 7 5 -0.000331004 0.000288273 -0.000002950 8 1 0.000105239 -0.000093088 0.000002904 9 5 0.000404567 0.000150827 -0.000002708 10 1 -0.000132608 -0.000044411 -0.000002323 11 5 -0.000075078 -0.000414436 -0.000002928 12 1 0.000027904 0.000137966 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414436 RMS 0.000173927 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 --- 0.00863 0.00864 0.01379 0.02649 0.03936 Eigenvalues --- 0.03936 0.04352 0.04713 0.04715 0.05456 Eigenvalues --- 0.05457 0.08135 0.08136 0.13838 0.16583 Eigenvalues --- 0.16587 0.17010 0.17468 0.22395 0.32839 Eigenvalues --- 0.32840 0.59992 0.59993 0.71440 0.74274 Eigenvalues --- 0.99764 0.99774 1.15240 1.15248 1.15472 Angle between quadratic step and forces= 41.48 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000001 0.000023 0.000000 -0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.39163 0.00003 0.00000 -0.00049 -0.00049 3.39114 Y1 -3.06635 -0.00002 0.00000 0.00049 0.00049 -3.06586 Z1 0.00006 0.00000 0.00000 0.00002 0.00009 0.00015 X2 0.95973 0.00001 0.00000 -0.00018 -0.00018 0.95955 Y2 4.47039 0.00004 0.00000 -0.00064 -0.00064 4.46975 Z2 0.00010 0.00000 0.00000 -0.00008 -0.00004 0.00005 X3 -4.35137 -0.00004 0.00000 0.00073 0.00073 -4.35064 Y3 -1.40405 -0.00002 0.00000 0.00015 0.00015 -1.40390 Z3 0.00012 0.00000 0.00000 -0.00017 -0.00021 -0.00009 X4 0.55920 -0.00006 0.00000 -0.00016 -0.00016 0.55904 Y4 2.60499 -0.00038 0.00000 -0.00081 -0.00081 2.60419 Z4 -0.00004 0.00000 0.00000 0.00006 0.00009 0.00005 X5 1.97641 -0.00032 0.00000 -0.00067 -0.00067 1.97574 Y5 -1.78678 0.00023 0.00000 0.00052 0.00052 -1.78626 Z5 -0.00019 0.00001 0.00000 0.00025 0.00030 0.00010 X6 -2.53563 0.00038 0.00000 0.00085 0.00085 -2.53477 Y6 -0.81821 0.00013 0.00000 0.00028 0.00028 -0.81793 Z6 0.00012 0.00000 0.00000 -0.00015 -0.00016 -0.00003 X7 -2.03312 -0.00033 0.00000 -0.00058 -0.00057 -2.03370 Y7 1.83813 0.00029 0.00000 0.00052 0.00052 1.83865 Z7 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 X8 -3.70895 0.00011 0.00000 -0.00007 -0.00007 -3.70902 Y8 3.35314 -0.00009 0.00000 0.00008 0.00008 3.35323 Z8 -0.00030 0.00000 0.00000 0.00024 0.00021 -0.00008 X9 2.60845 0.00040 0.00000 0.00068 0.00069 2.60913 Y9 0.84167 0.00015 0.00000 0.00025 0.00025 0.84192 Z9 0.00010 0.00000 0.00000 -0.00005 0.00001 0.00012 X10 4.75839 -0.00013 0.00000 0.00008 0.00008 4.75847 Y10 1.53550 -0.00004 0.00000 -0.00002 -0.00002 1.53548 Z10 0.00048 0.00000 0.00000 -0.00039 -0.00030 0.00018 X11 -0.57531 -0.00008 0.00000 -0.00013 -0.00013 -0.57544 Y11 -2.67981 -0.00041 0.00000 -0.00075 -0.00074 -2.68055 Z11 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 X12 -1.04941 0.00003 0.00000 -0.00007 -0.00007 -1.04949 Y12 -4.88863 0.00014 0.00000 -0.00008 -0.00008 -4.88871 Z12 0.00008 0.00000 0.00000 -0.00006 -0.00005 0.00002 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-9.378417D-07 Optimization completed. -- Stationary point found. 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PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 10 minutes 45.9 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 15:59:28 2018.