Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47801/Gau-7322.inp -scrdir=/home/scan-user-1/run/47801/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 7323. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 31-Oct-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.226734.cx1b/rwf --------------------------------------------------------- # freq b3lyp/6-311g(d,p) geom=connectivity pop=(full,nbo) --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- bor_freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.36004 0.31054 -0.05891 H -1.92367 0.43888 0.75709 N 0.94905 1.02248 -0.05724 H 1.34127 1.44497 0.75987 N 0.41103 -1.33304 -0.05891 H 0.58082 -1.88528 0.7573 B -0.41071 1.33327 -0.05772 H -0.75781 2.46106 -0.05711 B -0.94908 -1.02225 -0.05891 H -1.75207 -1.88689 -0.05891 B 1.35998 -0.31077 -0.05823 H 2.51028 -0.57382 -0.0585 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 7 0 -1.360044 0.310539 -0.058914 2 1 0 -1.923668 0.438882 0.757086 3 7 0 0.949050 1.022477 -0.057236 4 1 0 1.341269 1.444971 0.759871 5 7 0 0.411026 -1.333041 -0.058914 6 1 0 0.580818 -1.885278 0.757300 7 5 0 -0.410709 1.333269 -0.057715 8 1 0 -0.757814 2.461063 -0.057106 9 5 0 -0.949077 -1.022250 -0.058914 10 1 0 -1.752072 -1.886889 -0.058914 11 5 0 1.359978 -0.310770 -0.058232 12 1 0 2.510284 -0.573821 -0.058497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 N 2.416355 3.042402 0.000000 4 H 3.042111 3.416436 1.000000 0.000000 5 N 2.416204 3.042427 2.416182 3.041893 0.000000 6 H 3.042164 3.416748 3.042056 3.415970 1.000000 7 B 1.395426 1.937234 1.394825 1.936582 2.790064 8 H 2.233257 2.472112 2.232244 2.471041 3.970065 9 B 1.394712 1.936644 2.789946 3.464574 1.395160 10 H 2.232124 2.470731 3.969946 4.619573 2.232877 11 B 2.790080 3.465408 1.395138 1.937077 1.394829 12 H 3.970080 4.620679 2.232850 2.472214 2.232330 6 7 8 9 10 6 H 0.000000 7 B 3.465028 0.000000 8 H 4.620159 1.180001 0.000000 9 B 1.936905 2.416260 3.488560 0.000000 10 H 2.471555 3.488363 4.460184 1.180001 0.000000 11 B 1.936817 2.416236 3.488281 2.416183 3.488410 12 H 2.471494 3.488437 4.459931 3.488304 4.460025 11 12 11 B 0.000000 12 H 1.180000 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 7 0 -1.359651 0.312254 -0.058914 2 1 0 -1.923113 0.441307 0.757086 3 7 0 0.950338 1.021280 -0.057236 4 1 0 1.343090 1.443279 0.759871 5 7 0 0.409345 -1.333558 -0.058914 6 1 0 0.578441 -1.886009 0.757300 7 5 0 -0.409028 1.333786 -0.057715 8 1 0 -0.754711 2.462017 -0.057106 9 5 0 -0.950365 -1.021053 -0.058914 10 1 0 -1.754450 -1.884678 -0.058914 11 5 0 1.359585 -0.312484 -0.058232 12 1 0 2.509559 -0.576985 -0.058497 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5623946 5.5620581 2.8417923 Standard basis: 6-311G(d,p) (5D, 7F) There are 144 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 144 basis functions, 240 primitive gaussians, 150 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5814995359 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=66042928. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.635313147 A.U. after 12 cycles Convg = 0.3946D-08 -V/T = 2.0005 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 144 NOA= 21 NOB= 21 NVA= 123 NVB= 123 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=64957252. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 6.62D-15 2.56D-09 XBig12= 4.43D+01 1.98D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.62D-15 2.56D-09 XBig12= 4.04D+00 4.20D-01. 36 vectors produced by pass 2 Test12= 6.62D-15 2.56D-09 XBig12= 5.74D-02 3.64D-02. 36 vectors produced by pass 3 Test12= 6.62D-15 2.56D-09 XBig12= 2.25D-04 1.67D-03. 36 vectors produced by pass 4 Test12= 6.62D-15 2.56D-09 XBig12= 3.73D-07 1.00D-04. 26 vectors produced by pass 5 Test12= 6.62D-15 2.56D-09 XBig12= 4.54D-10 3.15D-06. 4 vectors produced by pass 6 Test12= 6.62D-15 2.56D-09 XBig12= 4.98D-13 1.24D-07. 2 vectors produced by pass 7 Test12= 6.62D-15 2.56D-09 XBig12= 6.78D-16 6.20D-09. Inverted reduced A of dimension 212 with in-core refinement. Isotropic polarizability for W= 0.000000 53.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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 -- -14.28287 -14.28286 -14.28284 -6.74254 -6.74250 Alpha occ. eigenvalues -- -6.74243 -0.92591 -0.86422 -0.86420 -0.55433 Alpha occ. eigenvalues -- -0.53951 -0.53947 -0.45673 -0.45052 -0.45046 Alpha occ. eigenvalues -- -0.42175 -0.35952 -0.34289 -0.34287 -0.26680 Alpha occ. eigenvalues -- -0.26677 Alpha virt. eigenvalues -- -0.01185 -0.01180 0.02749 0.06277 0.07235 Alpha virt. eigenvalues -- 0.07236 0.11310 0.13243 0.13245 0.19556 Alpha virt. eigenvalues -- 0.19727 0.19731 0.19862 0.26039 0.26041 Alpha virt. eigenvalues -- 0.27039 0.32667 0.32673 0.34791 0.34792 Alpha virt. eigenvalues -- 0.39442 0.43350 0.43356 0.43934 0.46976 Alpha virt. eigenvalues -- 0.46979 0.50180 0.53534 0.53537 0.58590 Alpha virt. eigenvalues -- 0.61123 0.61125 0.65877 0.67177 0.72778 Alpha virt. eigenvalues -- 0.72788 0.73896 0.75458 0.77984 0.78115 Alpha virt. eigenvalues -- 0.78120 0.86455 0.86457 0.88454 0.90867 Alpha virt. eigenvalues -- 0.90878 0.93212 1.05729 1.05734 1.14229 Alpha virt. eigenvalues -- 1.20285 1.20287 1.25358 1.25359 1.29278 Alpha virt. eigenvalues -- 1.29354 1.33939 1.33944 1.41526 1.41527 Alpha virt. eigenvalues -- 1.56971 1.56975 1.57054 1.62835 1.67546 Alpha virt. eigenvalues -- 1.67553 1.71190 1.71197 1.80086 1.88922 Alpha virt. eigenvalues -- 1.90384 1.90394 1.91058 1.91060 1.95019 Alpha virt. eigenvalues -- 1.95020 1.97380 1.98081 2.00652 2.11979 Alpha virt. eigenvalues -- 2.11982 2.37044 2.39781 2.39787 2.46361 Alpha virt. eigenvalues -- 2.46593 2.46596 2.49018 2.49027 2.54006 Alpha virt. eigenvalues -- 2.56159 2.62402 2.64578 2.64588 2.66225 Alpha virt. eigenvalues -- 2.66241 2.69524 2.69532 2.77968 2.77979 Alpha virt. eigenvalues -- 2.80327 2.88572 2.97971 3.02044 3.02060 Alpha virt. eigenvalues -- 3.07794 3.07802 3.22837 3.99338 3.99344 Alpha virt. eigenvalues -- 4.02013 4.50117 4.50139 4.57630 4.58405 Alpha virt. eigenvalues -- 4.74236 4.74240 14.75988 14.76011 14.91669 Alpha virt. eigenvalues -- 35.53317 35.62804 35.62812 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.28287 -14.28286 -14.28284 -6.74254 -6.74250 1 1 N 1S 0.52900 0.09197 0.14914 -0.00017 0.00004 2 2S 0.44208 0.07688 0.12468 -0.00018 -0.00001 3 2PX -0.00005 0.00005 0.00012 0.00038 -0.00015 4 2PY 0.00000 0.00009 -0.00005 0.00027 -0.00020 5 2PZ 0.00049 0.00008 0.00011 0.00009 0.00000 6 3S 0.01544 0.00261 0.00408 0.00198 0.00007 7 3PX 0.00078 -0.00019 -0.00042 -0.00084 0.00044 8 3PY -0.00013 -0.00055 0.00027 -0.00069 0.00047 9 3PZ 0.00091 0.00020 0.00040 -0.00047 0.00004 10 4S -0.00401 -0.00103 -0.00231 -0.01758 0.00267 11 4PX -0.00048 -0.00033 -0.00116 -0.00665 0.00115 12 4PY 0.00009 0.00030 0.00020 -0.00289 0.00257 13 4PZ 0.00054 0.00013 0.00029 -0.00275 0.00098 14 5D 0 0.00001 0.00003 0.00010 0.00072 -0.00027 15 5D+1 -0.00062 -0.00012 -0.00025 0.00024 -0.00009 16 5D-1 0.00014 0.00005 0.00005 -0.00018 0.00010 17 5D+2 -0.00018 -0.00020 -0.00014 0.00011 -0.00010 18 5D-2 0.00012 -0.00023 0.00016 -0.00057 0.00038 19 2 H 1S -0.00028 -0.00005 -0.00008 -0.00015 0.00008 20 2S -0.00156 -0.00038 -0.00081 0.00392 -0.00123 21 3S -0.00016 0.00001 0.00007 -0.00151 -0.00091 22 4PX -0.00092 -0.00019 -0.00033 0.00097 -0.00035 23 4PY 0.00022 -0.00002 0.00009 0.00022 -0.00020 24 4PZ 0.00134 0.00029 0.00057 -0.00032 0.00003 25 3 N 1S -0.15382 0.47093 0.25517 -0.00020 -0.00008 26 2S -0.12852 0.39355 0.21329 -0.00019 -0.00008 27 2PX -0.00011 0.00000 -0.00004 -0.00045 0.00034 28 2PY -0.00001 0.00006 -0.00011 -0.00011 -0.00053 29 2PZ -0.00015 0.00043 0.00021 0.00010 0.00004 30 3S -0.00462 0.01374 0.00720 0.00221 0.00094 31 3PX 0.00072 -0.00026 0.00000 0.00103 -0.00085 32 3PY 0.00009 -0.00070 0.00036 0.00019 0.00126 33 3PZ -0.00020 0.00081 0.00058 -0.00054 -0.00022 34 4S 0.00061 -0.00359 -0.00302 -0.02057 -0.00858 35 4PX 0.00011 0.00023 0.00089 0.00687 -0.00346 36 4PY 0.00038 0.00041 0.00081 0.00281 0.00708 37 4PZ -0.00009 0.00048 0.00039 -0.00337 -0.00138 38 5D 0 0.00004 0.00001 0.00010 0.00089 0.00036 39 5D+1 -0.00012 0.00038 0.00026 -0.00017 -0.00024 40 5D-1 -0.00010 0.00043 0.00027 -0.00031 0.00003 41 5D+2 -0.00024 -0.00013 0.00014 -0.00037 0.00078 42 5D-2 -0.00002 -0.00020 -0.00022 0.00044 0.00024 43 4 H 1S 0.00008 -0.00025 -0.00013 -0.00018 -0.00008 44 2S 0.00028 -0.00140 -0.00109 0.00476 0.00196 45 3S 0.00010 -0.00014 0.00003 -0.00144 -0.00065 46 4PX -0.00013 0.00059 0.00034 -0.00097 0.00023 47 4PY -0.00021 0.00059 0.00040 -0.00059 -0.00083 48 4PZ -0.00030 0.00120 0.00083 -0.00037 -0.00015 49 5 N 1S -0.08392 -0.28339 0.47243 -0.00008 -0.00016 50 2S -0.07011 -0.23680 0.39484 -0.00013 -0.00013 51 2PX -0.00010 0.00001 -0.00001 0.00005 0.00027 52 2PY 0.00004 0.00012 0.00006 0.00016 0.00041 53 2PZ -0.00009 -0.00028 0.00041 0.00006 0.00007 54 3S -0.00256 -0.00842 0.01358 0.00140 0.00146 55 3PX 0.00062 -0.00004 -0.00013 -0.00017 -0.00067 56 3PY -0.00025 -0.00086 0.00014 -0.00027 -0.00098 57 3PZ -0.00008 -0.00041 0.00093 -0.00029 -0.00039 58 4S 0.00014 0.00150 -0.00449 -0.00998 -0.01539 59 4PX -0.00009 0.00020 0.00040 -0.00011 -0.00297 60 4PY -0.00041 -0.00026 -0.00118 -0.00376 -0.00600 61 4PZ -0.00003 -0.00021 0.00059 -0.00115 -0.00281 62 5D 0 0.00004 0.00005 0.00009 0.00029 0.00074 63 5D+1 -0.00004 -0.00008 0.00019 -0.00006 -0.00021 64 5D-1 0.00006 0.00029 -0.00060 0.00009 0.00024 65 5D+2 -0.00013 0.00005 0.00027 0.00003 -0.00009 66 5D-2 0.00023 -0.00015 0.00013 -0.00014 -0.00066 67 6 H 1S 0.00005 0.00015 -0.00025 -0.00004 -0.00017 68 2S 0.00009 0.00064 -0.00168 0.00176 0.00389 69 3S 0.00008 0.00015 -0.00005 -0.00169 -0.00049 70 4PX 0.00002 -0.00016 0.00026 0.00000 0.00017 71 4PY 0.00013 0.00044 -0.00086 0.00041 0.00099 72 4PZ -0.00013 -0.00061 0.00135 -0.00019 -0.00026 73 7 B 1S -0.00003 -0.00005 -0.00002 0.52978 -0.22230 74 2S 0.00008 0.00014 0.00003 0.41496 -0.17434 75 2PX -0.00043 0.00033 0.00009 -0.00009 -0.00013 76 2PY -0.00027 -0.00013 -0.00004 0.00023 0.00018 77 2PZ 0.00000 -0.00001 0.00000 -0.00040 0.00010 78 3S 0.00010 -0.00006 0.00086 0.02658 -0.00948 79 3PX 0.00215 -0.00178 -0.00052 0.00184 0.00100 80 3PY 0.00160 0.00102 0.00035 -0.00516 -0.00025 81 3PZ -0.00005 -0.00007 -0.00007 0.00125 -0.00012 82 4S 0.00073 0.00121 0.00037 0.00446 -0.00232 83 4PX -0.00062 0.00132 0.00019 0.00114 -0.00084 84 4PY -0.00168 -0.00224 -0.00005 -0.00461 -0.00068 85 4PZ -0.00002 0.00000 -0.00008 0.00082 0.00047 86 5D 0 0.00007 0.00008 0.00017 -0.00352 0.00153 87 5D+1 -0.00001 -0.00001 -0.00002 0.00024 0.00025 88 5D-1 0.00003 0.00004 0.00006 -0.00055 0.00004 89 5D+2 0.00047 -0.00155 -0.00094 0.00063 -0.00009 90 5D-2 -0.00206 0.00027 -0.00027 0.00020 -0.00094 91 8 H 1S -0.00009 -0.00014 -0.00010 0.00035 -0.00024 92 2S -0.00084 -0.00128 -0.00085 -0.00311 0.00261 93 3S 0.00099 0.00175 0.00015 0.00362 -0.00009 94 4PX 0.00026 -0.00037 -0.00016 -0.00038 0.00040 95 4PY 0.00046 0.00047 0.00034 0.00136 -0.00084 96 4PZ -0.00001 -0.00001 -0.00001 0.00004 -0.00002 97 9 B 1S -0.00003 0.00002 -0.00004 0.08913 0.06023 98 2S 0.00011 -0.00009 0.00010 0.06960 0.04709 99 2PX -0.00021 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0.00000 0.00000 125 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00041 0.00054 0.00000 127 3PX 0.00000 0.00000 0.00066 0.00107 0.00000 128 3PY 0.00000 0.00000 0.00024 -0.00020 0.00000 129 3PZ 0.00040 -0.00004 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00029 0.00036 0.00013 131 4PX 0.00000 0.00000 0.00024 0.00019 0.00010 132 4PY 0.00000 0.00000 -0.00021 -0.00017 0.00007 133 4PZ 0.00066 -0.00009 0.00000 0.00000 0.00000 134 5D 0 0.00000 0.00000 0.00003 0.00003 0.00000 135 5D+1 0.00015 0.00000 0.00000 0.00000 0.00000 136 5D-1 0.00005 0.00000 0.00000 0.00000 0.00000 137 5D+2 0.00000 0.00000 0.00018 0.00008 0.00000 138 5D-2 0.00000 0.00000 0.00021 -0.00005 0.00000 139 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00014 -0.00003 0.00000 142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2S 0.18772 117 3S 0.08051 0.07189 118 4PX 0.00000 0.00000 0.00072 119 4PY 0.00000 0.00000 0.00000 0.00080 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00011 121 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00012 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00002 0.00037 0.00000 0.00000 0.00000 127 3PX 0.00004 0.00090 0.00000 0.00000 0.00000 128 3PY 0.00003 0.00052 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00082 0.00133 0.00002 0.00001 0.00000 131 4PX 0.00052 0.00030 0.00002 0.00000 0.00000 132 4PY 0.00041 0.00048 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5D 0 0.00000 0.00001 0.00000 0.00000 0.00000 135 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 136 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 137 5D+2 -0.00001 -0.00004 0.00000 0.00000 0.00000 138 5D-2 0.00000 0.00014 0.00000 0.00000 0.00000 139 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 141 3S -0.00004 -0.00050 0.00000 0.00000 0.00000 142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 11 B 1S 0.69117 122 2S 0.47914 0.46146 123 2PX 0.00000 0.00000 0.07907 124 2PY 0.00000 0.00000 0.00000 0.07754 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.02202 126 3S -0.01702 -0.04478 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.06210 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.05908 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.01925 130 4S -0.00596 -0.01279 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.01223 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00566 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00629 134 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 135 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 136 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 137 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 138 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 139 12 H 1S -0.00024 -0.00035 0.00915 0.00048 0.00000 140 2S -0.00284 -0.00538 0.02439 0.00129 0.00000 141 3S -0.00073 -0.00185 0.00587 0.00031 0.00000 142 4PX -0.00041 -0.00069 0.00246 0.00025 0.00000 143 4PY -0.00002 -0.00004 0.00025 0.00024 0.00000 144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00017 126 127 128 129 130 126 3S 0.32641 127 3PX 0.00000 0.11737 128 3PY 0.00000 0.00000 0.10808 129 3PZ 0.00000 0.00000 0.00000 0.04027 130 4S 0.13715 0.00000 0.00000 0.00000 0.11433 131 4PX 0.00000 0.03983 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.01897 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.02376 0.00000 134 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 135 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 136 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 137 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 138 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 139 12 H 1S 0.01658 0.03063 0.00162 0.00000 0.01314 140 2S 0.05538 0.06787 0.00359 0.00000 0.04502 141 3S 0.02369 0.02213 0.00117 0.00000 0.03169 142 4PX 0.00415 0.00249 0.00037 0.00000 0.00113 143 4PY 0.00022 0.00037 0.00075 0.00000 0.00006 144 4PZ 0.00000 0.00000 0.00000 0.00054 0.00000 131 132 133 134 135 131 4PX 0.04953 132 4PY 0.00000 0.01697 133 4PZ 0.00000 0.00000 0.03461 134 5D 0 0.00000 0.00000 0.00000 0.00102 135 5D+1 0.00000 0.00000 0.00000 0.00000 0.00138 136 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 137 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 138 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 139 12 H 1S 0.01248 0.00066 0.00000 0.00018 0.00000 140 2S 0.03606 0.00191 0.00000 0.00019 0.00000 141 3S 0.01208 0.00064 0.00000 -0.00003 0.00000 142 4PX -0.00021 0.00006 0.00000 0.00002 0.00000 143 4PY 0.00006 0.00005 0.00000 0.00000 0.00000 144 4PZ 0.00000 0.00000 0.00039 0.00000 -0.00015 136 137 138 139 140 136 5D-1 0.00273 137 5D+2 0.00000 0.00699 138 5D-2 0.00000 0.00000 0.00657 139 12 H 1S 0.00000 0.00288 0.00068 0.08079 140 2S 0.00000 0.00385 0.00091 0.08692 0.18772 141 3S 0.00000 0.00103 0.00024 0.02465 0.08051 142 4PX 0.00000 0.00002 -0.00002 0.00000 0.00000 143 4PY 0.00000 -0.00009 -0.00034 0.00000 0.00000 144 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 141 142 143 144 141 3S 0.07194 142 4PX 0.00000 0.00129 143 4PY 0.00000 0.00000 0.00023 144 4PZ 0.00000 0.00000 0.00000 0.00011 Gross orbital populations: 1 1 1 N 1S 1.09438 2 2S 0.89659 3 2PX 0.29105 4 2PY 0.28704 5 2PZ 0.25054 6 3S 0.85419 7 3PX 0.63791 8 3PY 0.64032 9 3PZ 0.57085 10 4S 0.53656 11 4PX 0.40782 12 4PY 0.29303 13 4PZ 0.47963 14 5D 0 0.00418 15 5D+1 0.00438 16 5D-1 0.00121 17 5D+2 0.00451 18 5D-2 0.00569 19 2 H 1S 0.27517 20 2S 0.41496 21 3S 0.05267 22 4PX 0.01909 23 4PY 0.01253 24 4PZ 0.01943 25 3 N 1S 1.09438 26 2S 0.89659 27 2PX 0.28896 28 2PY 0.28927 29 2PZ 0.25045 30 3S 0.85415 31 3PX 0.63932 32 3PY 0.63911 33 3PZ 0.57071 34 4S 0.53657 35 4PX 0.34600 36 4PY 0.35525 37 4PZ 0.47922 38 5D 0 0.00420 39 5D+1 0.00266 40 5D-1 0.00291 41 5D+2 0.00605 42 5D-2 0.00415 43 4 H 1S 0.27515 44 2S 0.41495 45 3S 0.05267 46 4PX 0.01555 47 4PY 0.01607 48 4PZ 0.01944 49 5 N 1S 1.09438 50 2S 0.89659 51 2PX 0.28720 52 2PY 0.29094 53 2PZ 0.25053 54 3S 0.85417 55 3PX 0.64021 56 3PY 0.63808 57 3PZ 0.57084 58 4S 0.53651 59 4PX 0.29759 60 4PY 0.40331 61 4PZ 0.47951 62 5D 0 0.00419 63 5D+1 0.00134 64 5D-1 0.00425 65 5D+2 0.00474 66 5D-2 0.00545 67 6 H 1S 0.27516 68 2S 0.41497 69 3S 0.05267 70 4PX 0.01279 71 4PY 0.01883 72 4PZ 0.01943 73 7 B 1S 1.13037 74 2S 0.85476 75 2PX 0.23079 76 2PY 0.22916 77 2PZ 0.06567 78 3S 0.66283 79 3PX 0.37491 80 3PY 0.41293 81 3PZ 0.16023 82 4S 0.27295 83 4PX 0.05574 84 4PY 0.13365 85 4PZ 0.13457 86 5D 0 0.00836 87 5D+1 0.02955 88 5D-1 0.01253 89 5D+2 0.06077 90 5D-2 0.05509 91 8 H 1S 0.27584 92 2S 0.56138 93 3S 0.20998 94 4PX 0.00238 95 4PY 0.01050 96 4PZ 0.00125 97 9 B 1S 1.13037 98 2S 0.85476 99 2PX 0.23004 100 2PY 0.23000 101 2PZ 0.06572 102 3S 0.66280 103 3PX 0.39227 104 3PY 0.39551 105 3PZ 0.16032 106 4S 0.27292 107 4PX 0.09127 108 4PY 0.09803 109 4PZ 0.13470 110 5D 0 0.00837 111 5D+1 0.02179 112 5D-1 0.02032 113 5D+2 0.05030 114 5D-2 0.06556 115 10 H 1S 0.27585 116 2S 0.56138 117 3S 0.21004 118 4PX 0.00609 119 4PY 0.00679 120 4PZ 0.00125 121 11 B 1S 1.13037 122 2S 0.85476 123 2PX 0.22917 124 2PY 0.23086 125 2PZ 0.06566 126 3S 0.66286 127 3PX 0.41458 128 3PY 0.37326 129 3PZ 0.16021 130 4S 0.27289 131 4PX 0.13698 132 4PY 0.05237 133 4PZ 0.13452 134 5D 0 0.00836 135 5D+1 0.01181 136 5D-1 0.03028 137 5D+2 0.06273 138 5D-2 0.05315 139 12 H 1S 0.27584 140 2S 0.56138 141 3S 0.21001 142 4PX 0.01085 143 4PY 0.00203 144 4PZ 0.00125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.156510 0.370668 -0.053728 0.004977 -0.053730 0.004972 2 H 0.370668 0.511230 0.004966 -0.001131 0.004977 -0.001131 3 N -0.053728 0.004966 6.156606 0.370631 -0.053779 0.004973 4 H 0.004977 -0.001131 0.370631 0.511175 0.004971 -0.001132 5 N -0.053730 0.004977 -0.053779 0.004971 6.156469 0.370659 6 H 0.004972 -0.001131 0.004973 -0.001132 0.370659 0.511221 7 B 0.480752 -0.037947 0.481154 -0.037911 -0.047036 0.000291 8 H -0.041453 -0.010169 -0.041499 -0.010197 -0.001782 0.000218 9 B 0.481173 -0.037916 -0.047010 0.000294 0.480982 -0.037957 10 H -0.041482 -0.010207 -0.001781 0.000219 -0.041444 -0.010188 11 B -0.046997 0.000290 0.480923 -0.037900 0.481047 -0.037884 12 H -0.001782 0.000218 -0.041496 -0.010173 -0.041515 -0.010187 7 8 9 10 11 12 1 N 0.480752 -0.041453 0.481173 -0.041482 -0.046997 -0.001782 2 H -0.037947 -0.010169 -0.037916 -0.010207 0.000290 0.000218 3 N 0.481154 -0.041499 -0.047010 -0.001781 0.480923 -0.041496 4 H -0.037911 -0.010197 0.000294 0.000219 -0.037900 -0.010173 5 N -0.047036 -0.001782 0.480982 -0.041444 0.481047 -0.041515 6 H 0.000291 0.000218 -0.037957 -0.010188 -0.037884 -0.010187 7 B 3.723504 0.428430 -0.059607 0.006412 -0.059575 0.006412 8 H 0.428430 0.726164 0.006382 -0.000599 0.006427 -0.000597 9 B -0.059607 0.006382 3.723440 0.428462 -0.059623 0.006411 10 H 0.006412 -0.000599 0.428462 0.726198 0.006399 -0.000599 11 B -0.059575 0.006427 -0.059623 0.006399 3.723307 0.428415 12 H 0.006412 -0.000597 0.006411 -0.000599 0.428415 0.726259 Mulliken atomic charges: 1 1 N -0.259880 2 H 0.206152 3 N -0.259959 4 H 0.206178 5 N -0.259819 6 H 0.206145 7 B 0.115123 8 H -0.061325 9 B 0.114969 10 H -0.061391 11 B 0.115171 12 H -0.061364 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.053728 3 N -0.053781 5 N -0.053673 7 B 0.053798 9 B 0.053578 11 B 0.053806 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.902719 2 H 0.226316 3 N -0.902866 4 H 0.226545 5 N -0.902933 6 H 0.226381 7 B 0.895312 8 H -0.218985 9 B 0.895503 10 H -0.219012 11 B 0.895524 12 H -0.219066 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.676403 2 H 0.000000 3 N -0.676321 4 H 0.000000 5 N -0.676552 6 H 0.000000 7 B 0.676327 8 H 0.000000 9 B 0.676490 10 H 0.000000 11 B 0.676459 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 452.8134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= -0.0002 Z= 2.7184 Tot= 2.7184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4672 YY= -39.4684 ZZ= -33.0835 XY= -0.0036 XZ= -0.0006 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1275 YY= -2.1287 ZZ= 4.2562 XY= -0.0036 XZ= -0.0006 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3807 YYY= -3.5194 ZZZ= 3.8233 XYY= 4.3546 XXY= 3.5054 XXZ= 7.9606 XZZ= 0.0110 YZZ= 0.0085 YYZ= 7.9562 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.0415 YYYY= -334.0386 ZZZZ= -41.2869 XXXY= -0.0169 XXXZ= -7.7844 YYYX= -0.0228 YYYZ= -6.3122 ZZZX= -0.0295 ZZZY= -0.0619 XXYY= -111.3714 XXZZ= -54.9134 YYZZ= -54.9104 XXYZ= 6.1993 YYXZ= 7.7271 ZZXY= 0.0138 N-N= 2.035814995359D+02 E-N=-9.728136657656D+02 KE= 2.425236122455D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.282872 22.045705 2 O -14.282856 22.045682 3 O -14.282837 22.047275 4 O -6.742542 10.835663 5 O -6.742502 10.837048 6 O -6.742435 10.836937 7 O -0.925908 1.807468 8 O -0.864220 1.990737 9 O -0.864199 1.990687 10 O -0.554330 1.261151 11 O -0.539511 1.502075 12 O -0.539470 1.502027 13 O -0.456733 1.657555 14 O -0.450515 1.512616 15 O -0.450462 1.512754 16 O -0.421753 0.944987 17 O -0.359515 1.286390 18 O -0.342892 1.172512 19 O -0.342872 1.172631 20 O -0.266799 1.649971 21 O -0.266773 1.649933 22 V -0.011846 0.969255 23 V -0.011795 0.969269 24 V 0.027490 0.772118 25 V 0.062767 1.108936 26 V 0.072347 0.758350 27 V 0.072362 0.758374 28 V 0.113096 0.629129 29 V 0.132433 0.627214 30 V 0.132451 0.627230 31 V 0.195559 0.571973 32 V 0.197266 0.777026 33 V 0.197310 0.777050 34 V 0.198618 0.772672 35 V 0.260395 0.825388 36 V 0.260409 0.825524 37 V 0.270390 0.817994 38 V 0.326673 0.928148 39 V 0.326726 0.928347 40 V 0.347908 1.206277 41 V 0.347919 1.206385 42 V 0.394415 1.290329 43 V 0.433496 1.762877 44 V 0.433555 1.762425 45 V 0.439342 1.175235 46 V 0.469763 1.485571 47 V 0.469787 1.485346 48 V 0.501802 1.302812 49 V 0.535340 1.917042 50 V 0.535365 1.917093 51 V 0.585903 2.972070 52 V 0.611231 2.226765 53 V 0.611253 2.226799 54 V 0.658768 2.566910 55 V 0.671767 2.382523 56 V 0.727783 1.821002 57 V 0.727883 1.820873 58 V 0.738964 1.639010 59 V 0.754582 2.056090 60 V 0.779840 1.408575 61 V 0.781151 1.935347 62 V 0.781195 1.935616 63 V 0.864552 2.005655 64 V 0.864570 2.005627 65 V 0.884539 2.158930 66 V 0.908672 1.614367 67 V 0.908783 1.614477 68 V 0.932116 1.704515 69 V 1.057288 2.254552 70 V 1.057342 2.254783 71 V 1.142290 2.167821 72 V 1.202846 2.168216 73 V 1.202871 2.168312 74 V 1.253584 2.067884 75 V 1.253595 2.067968 76 V 1.292779 2.751698 77 V 1.293543 2.819193 78 V 1.339394 2.678845 79 V 1.339436 2.679068 80 V 1.415256 3.236800 81 V 1.415267 3.235971 82 V 1.569706 2.568597 83 V 1.569753 2.568577 84 V 1.570539 2.915146 85 V 1.628349 2.429009 86 V 1.675464 2.803065 87 V 1.675534 2.802801 88 V 1.711896 2.738673 89 V 1.711967 2.738700 90 V 1.800861 2.497760 91 V 1.889221 3.673098 92 V 1.903842 3.681355 93 V 1.903938 3.681185 94 V 1.910580 3.336375 95 V 1.910598 3.334994 96 V 1.950187 3.489671 97 V 1.950196 3.489394 98 V 1.973801 3.836045 99 V 1.980806 2.845196 100 V 2.006523 4.104072 101 V 2.119794 4.096046 102 V 2.119821 4.095758 103 V 2.370445 4.515852 104 V 2.397807 3.789629 105 V 2.397873 3.789575 106 V 2.463608 4.035958 107 V 2.465929 4.358142 108 V 2.465955 4.358283 109 V 2.490177 3.889347 110 V 2.490272 3.889906 111 V 2.540065 3.895363 112 V 2.561593 3.909337 113 V 2.624019 3.948413 114 V 2.645776 4.186532 115 V 2.645881 4.185210 116 V 2.662248 4.217049 117 V 2.662409 4.217172 118 V 2.695236 4.061860 119 V 2.695324 4.063197 120 V 2.779678 4.324213 121 V 2.779791 4.324133 122 V 2.803267 4.138052 123 V 2.885719 4.633546 124 V 2.979710 4.963575 125 V 3.020436 4.942552 126 V 3.020601 4.942676 127 V 3.077945 5.117266 128 V 3.078023 5.116085 129 V 3.228368 5.117747 130 V 3.993379 8.987230 131 V 3.993443 8.987232 132 V 4.020131 8.990489 133 V 4.501167 9.461383 134 V 4.501394 9.461504 135 V 4.576303 9.574149 136 V 4.584054 9.307586 137 V 4.742356 9.480746 138 V 4.742399 9.480737 139 V 14.759882 37.468783 140 V 14.760113 37.468982 141 V 14.916687 37.583746 142 V 35.533166 89.012370 143 V 35.628043 89.010749 144 V 35.628116 89.010762 Total kinetic energy from orbitals= 2.425236122455D+02 Exact polarizability: 61.544 -0.002 61.544 0.004 0.012 36.404 Approx polarizability: 80.695 -0.001 80.693 0.004 0.012 57.368 ******************************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: bor_freq Storage needed: 62868 in NPA, 83538 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99926 -14.07108 2 N 1 S Val( 2S) 1.38583 -0.60834 3 N 1 S Ryd( 3S) 0.00135 1.40467 4 N 1 S Ryd( 4S) 0.00000 35.37818 5 N 1 px Val( 2p) 1.59921 -0.24750 6 N 1 px Ryd( 3p) 0.00304 0.85091 7 N 1 px Ryd( 4p) 0.00001 4.13906 8 N 1 py Val( 2p) 1.57555 -0.27724 9 N 1 py Ryd( 3p) 0.00060 1.27997 10 N 1 py Ryd( 4p) 0.00004 4.31980 11 N 1 pz Val( 2p) 1.50671 -0.22597 12 N 1 pz Ryd( 3p) 0.00124 0.76617 13 N 1 pz Ryd( 4p) 0.00001 3.98964 14 N 1 dxy Ryd( 3d) 0.00080 2.74090 15 N 1 dxz Ryd( 3d) 0.00100 2.56013 16 N 1 dyz Ryd( 3d) 0.00029 2.35847 17 N 1 dx2y2 Ryd( 3d) 0.00046 2.63291 18 N 1 dz2 Ryd( 3d) 0.00107 2.63909 19 H 2 S Val( 1S) 0.59601 0.08982 20 H 2 S Ryd( 2S) 0.00088 0.71263 21 H 2 S Ryd( 3S) 0.00026 1.91492 22 H 2 px Ryd( 2p) 0.00056 2.09983 23 H 2 py Ryd( 2p) 0.00056 1.78795 24 H 2 pz Ryd( 2p) 0.00093 2.23706 25 N 3 S Cor( 1S) 1.99926 -14.07104 26 N 3 S Val( 2S) 1.38580 -0.60836 27 N 3 S Ryd( 3S) 0.00135 1.40466 28 N 3 S Ryd( 4S) 0.00000 35.37817 29 N 3 px Val( 2p) 1.58678 -0.26365 30 N 3 px Ryd( 3p) 0.00173 1.08270 31 N 3 px Ryd( 4p) 0.00003 4.23651 32 N 3 py Val( 2p) 1.58866 -0.26123 33 N 3 py Ryd( 3p) 0.00192 1.04854 34 N 3 py Ryd( 4p) 0.00002 4.22191 35 N 3 pz Val( 2p) 1.50623 -0.22594 36 N 3 pz Ryd( 3p) 0.00124 0.76610 37 N 3 pz Ryd( 4p) 0.00001 3.99033 38 N 3 dxy Ryd( 3d) 0.00036 2.60017 39 N 3 dxz Ryd( 3d) 0.00061 2.45088 40 N 3 dyz Ryd( 3d) 0.00067 2.46688 41 N 3 dx2y2 Ryd( 3d) 0.00090 2.77351 42 N 3 dz2 Ryd( 3d) 0.00107 2.64024 43 H 4 S Val( 1S) 0.59596 0.08978 44 H 4 S Ryd( 2S) 0.00088 0.71276 45 H 4 S Ryd( 3S) 0.00026 1.91483 46 H 4 px Ryd( 2p) 0.00056 1.93071 47 H 4 py Ryd( 2p) 0.00056 1.95537 48 H 4 pz Ryd( 2p) 0.00093 2.23887 49 N 5 S Cor( 1S) 1.99926 -14.07103 50 N 5 S Val( 2S) 1.38578 -0.60832 51 N 5 S Ryd( 3S) 0.00135 1.40471 52 N 5 S Ryd( 4S) 0.00000 35.37821 53 N 5 px Val( 2p) 1.57647 -0.27602 54 N 5 px Ryd( 3p) 0.00070 1.26305 55 N 5 px Ryd( 4p) 0.00004 4.31255 56 N 5 py Val( 2p) 1.59845 -0.24874 57 N 5 py Ryd( 3p) 0.00295 0.86811 58 N 5 py Ryd( 4p) 0.00001 4.14635 59 N 5 pz Val( 2p) 1.50663 -0.22596 60 N 5 pz Ryd( 3p) 0.00124 0.76619 61 N 5 pz Ryd( 4p) 0.00001 3.98981 62 N 5 dxy Ryd( 3d) 0.00073 2.71940 63 N 5 dxz Ryd( 3d) 0.00031 2.36645 64 N 5 dyz Ryd( 3d) 0.00097 2.55205 65 N 5 dx2y2 Ryd( 3d) 0.00053 2.65452 66 N 5 dz2 Ryd( 3d) 0.00107 2.63937 67 H 6 S Val( 1S) 0.59599 0.08981 68 H 6 S Ryd( 2S) 0.00088 0.71270 69 H 6 S Ryd( 3S) 0.00026 1.91491 70 H 6 px Ryd( 2p) 0.00056 1.80039 71 H 6 py Ryd( 2p) 0.00056 2.08718 72 H 6 pz Ryd( 2p) 0.00093 2.23742 73 B 7 S Cor( 1S) 1.99921 -6.64137 74 B 7 S Val( 2S) 0.60127 0.12428 75 B 7 S Ryd( 3S) 0.00241 0.60451 76 B 7 S Ryd( 4S) 0.00007 13.15963 77 B 7 px Val( 2p) 0.54416 0.17293 78 B 7 px Ryd( 3p) 0.00971 0.96095 79 B 7 px Ryd( 4p) 0.00031 1.63233 80 B 7 py Val( 2p) 0.75929 0.13431 81 B 7 py Ryd( 3p) 0.00341 1.24124 82 B 7 py Ryd( 4p) 0.00019 1.49156 83 B 7 pz Val( 2p) 0.30108 0.00025 84 B 7 pz Ryd( 3p) 0.00164 0.67919 85 B 7 pz Ryd( 4p) 0.00028 1.41423 86 B 7 dxy Ryd( 3d) 0.00083 2.04455 87 B 7 dxz Ryd( 3d) 0.00112 1.20490 88 B 7 dyz Ryd( 3d) 0.00073 1.19202 89 B 7 dx2y2 Ryd( 3d) 0.00107 1.98221 90 B 7 dz2 Ryd( 3d) 0.00049 1.59423 91 H 8 S Val( 1S) 1.09538 -0.03183 92 H 8 S Ryd( 2S) 0.00053 0.50215 93 H 8 S Ryd( 3S) 0.00006 1.84176 94 H 8 px Ryd( 2p) 0.00012 1.91411 95 H 8 py Ryd( 2p) 0.00086 2.49433 96 H 8 pz Ryd( 2p) 0.00002 1.61782 97 B 9 S Cor( 1S) 1.99921 -6.64123 98 B 9 S Val( 2S) 0.60114 0.12450 99 B 9 S Ryd( 3S) 0.00241 0.60463 100 B 9 S Ryd( 4S) 0.00007 13.15881 101 B 9 px Val( 2p) 0.64248 0.15538 102 B 9 px Ryd( 3p) 0.00683 1.08936 103 B 9 px Ryd( 4p) 0.00025 1.56790 104 B 9 py Val( 2p) 0.66116 0.15197 105 B 9 py Ryd( 3p) 0.00629 1.11317 106 B 9 py Ryd( 4p) 0.00024 1.55579 107 B 9 pz Val( 2p) 0.30128 0.00031 108 B 9 pz Ryd( 3p) 0.00164 0.67930 109 B 9 pz Ryd( 4p) 0.00028 1.41408 110 B 9 dxy Ryd( 3d) 0.00126 1.92990 111 B 9 dxz Ryd( 3d) 0.00094 1.19918 112 B 9 dyz Ryd( 3d) 0.00091 1.19812 113 B 9 dx2y2 Ryd( 3d) 0.00064 2.09741 114 B 9 dz2 Ryd( 3d) 0.00049 1.59426 115 H 10 S Val( 1S) 1.09538 -0.03178 116 H 10 S Ryd( 2S) 0.00053 0.50256 117 H 10 S Ryd( 3S) 0.00006 1.84138 118 H 10 px Ryd( 2p) 0.00045 2.17928 119 H 10 py Ryd( 2p) 0.00052 2.22930 120 H 10 pz Ryd( 2p) 0.00002 1.61787 121 B 11 S Cor( 1S) 1.99921 -6.64131 122 B 11 S Val( 2S) 0.60121 0.12442 123 B 11 S Ryd( 3S) 0.00242 0.60461 124 B 11 S Ryd( 4S) 0.00007 13.15895 125 B 11 px Val( 2p) 0.76867 0.13264 126 B 11 px Ryd( 3p) 0.00314 1.25328 127 B 11 px Ryd( 4p) 0.00018 1.48535 128 B 11 py Val( 2p) 0.53490 0.17472 129 B 11 py Ryd( 3p) 0.00998 0.94928 130 B 11 py Ryd( 4p) 0.00031 1.63816 131 B 11 pz Val( 2p) 0.30097 0.00030 132 B 11 pz Ryd( 3p) 0.00164 0.67936 133 B 11 pz Ryd( 4p) 0.00028 1.41410 134 B 11 dxy Ryd( 3d) 0.00076 2.06612 135 B 11 dxz Ryd( 3d) 0.00072 1.19155 136 B 11 dyz Ryd( 3d) 0.00113 1.20556 137 B 11 dx2y2 Ryd( 3d) 0.00115 1.96103 138 B 11 dz2 Ryd( 3d) 0.00049 1.59433 139 H 12 S Val( 1S) 1.09540 -0.03180 140 H 12 S Ryd( 2S) 0.00053 0.50243 141 H 12 S Ryd( 3S) 0.00006 1.84152 142 H 12 px Ryd( 2p) 0.00089 2.51933 143 H 12 py Ryd( 2p) 0.00008 1.88920 144 H 12 pz Ryd( 2p) 0.00002 1.61785 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.07645 1.99926 6.06729 0.00990 8.07645 H 2 0.40079 0.00000 0.59601 0.00320 0.59921 N 3 -1.07663 1.99926 6.06746 0.00991 8.07663 H 4 0.40084 0.00000 0.59596 0.00320 0.59916 N 5 -1.07649 1.99926 6.06733 0.00991 8.07649 H 6 0.40082 0.00000 0.59599 0.00320 0.59918 B 7 0.77274 1.99921 2.20580 0.02225 4.22726 H 8 -0.09696 0.00000 1.09538 0.00158 1.09696 B 9 0.77248 1.99921 2.20605 0.02226 4.22752 H 10 -0.09696 0.00000 1.09538 0.00158 1.09696 B 11 0.77279 1.99921 2.20574 0.02225 4.22721 H 12 -0.09698 0.00000 1.09540 0.00158 1.09698 ======================================================================= * Total * 0.00000 11.99540 29.89380 0.11080 42.00000 Natural Population -------------------------------------------------------- Core 11.99540 ( 99.9617% of 12) Valence 29.89380 ( 99.6460% of 30) Natural Minimal Basis 41.88920 ( 99.7362% of 42) Natural Rydberg Basis 0.11080 ( 0.2638% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.39)2p( 4.68) H 2 1S( 0.60) N 3 [core]2S( 1.39)2p( 4.68) H 4 1S( 0.60) N 5 [core]2S( 1.39)2p( 4.68) H 6 1S( 0.60) B 7 [core]2S( 0.60)2p( 1.60)3p( 0.01) H 8 1S( 1.10) B 9 [core]2S( 0.60)2p( 1.60)3p( 0.01) H 10 1S( 1.10) B 11 [core]2S( 0.60)2p( 1.60)3p( 0.01) H 12 1S( 1.10) 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 40.67325 1.32675 6 12 0 3 3 3 0.02 2(2) 1.90 40.67325 1.32675 6 12 0 3 3 3 0.02 3(1) 1.80 41.23336 0.76664 6 15 0 0 0 3 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99539 ( 99.962% of 12) Valence Lewis 29.23797 ( 97.460% of 30) ================== ============================ Total Lewis 41.23336 ( 98.175% of 42) ----------------------------------------------------- Valence non-Lewis 0.69847 ( 1.663% of 42) Rydberg non-Lewis 0.06818 ( 0.162% of 42) ================== ============================ Total non-Lewis 0.76664 ( 1.825% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96502) BD ( 1) N 1 - H 2 ( 70.28%) 0.8383* N 1 s( 21.61%)p 3.62( 78.31%)d 0.00( 0.08%) 0.0005 -0.4648 -0.0109 0.0003 0.6846 0.0188 0.0001 -0.1549 -0.0043 -0.0001 -0.5383 -0.0174 -0.0002 -0.0007 0.0188 -0.0043 0.0014 -0.0200 ( 29.72%) 0.5452* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0054 0.0011 -0.0101 0.0023 0.0293 2. (1.98426) BD ( 1) N 1 - B 7 ( 75.42%) 0.8685* N 1 s( 36.94%)p 1.71( 63.01%)d 0.00( 0.05%) -0.0001 0.6077 -0.0088 0.0000 0.5051 -0.0115 -0.0004 0.6094 0.0087 -0.0004 -0.0575 -0.0079 -0.0020 0.0172 0.0005 0.0086 0.0018 -0.0109 ( 24.58%) 0.4958* B 7 s( 32.24%)p 2.10( 67.65%)d 0.00( 0.11%) 0.0001 0.5671 0.0289 0.0013 -0.5468 -0.0746 0.0015 -0.6096 -0.0147 0.0100 -0.0101 -0.0050 -0.0006 0.0255 -0.0060 -0.0011 -0.0028 -0.0191 3. (1.83952) BD ( 2) N 1 - B 7 ( 90.74%) 0.9526* N 1 s( 3.81%)p25.24( 96.15%)d 0.01( 0.04%) 0.0007 0.1941 0.0208 0.0003 -0.4938 0.0116 -0.0011 0.1374 -0.0026 0.0000 -0.8357 0.0150 -0.0001 0.0016 -0.0156 0.0036 -0.0027 -0.0092 ( 9.26%) 0.3044* B 7 s( 0.18%)p99.99( 99.26%)d 3.19( 0.56%) -0.0002 0.0002 0.0416 -0.0051 -0.1566 0.0639 -0.0013 0.1502 0.0423 0.0118 -0.9665 0.0681 -0.0279 0.0188 0.0304 0.0565 0.0316 -0.0117 4. (1.98036) BD ( 1) N 1 - B 9 ( 75.60%) 0.8695* N 1 s( 37.62%)p 1.66( 62.33%)d 0.00( 0.05%) 0.0001 -0.6133 0.0081 -0.0001 -0.1748 0.0137 0.0002 0.7648 0.0030 -0.0006 0.0869 0.0075 0.0020 0.0120 0.0037 0.0078 0.0125 0.0113 ( 24.40%) 0.4940* B 9 s( 32.23%)p 2.10( 67.63%)d 0.00( 0.14%) 0.0000 -0.5666 -0.0351 -0.0006 0.2343 0.0683 0.0043 -0.7702 -0.0484 0.0107 0.1453 -0.0046 0.0046 0.0189 0.0124 -0.0019 0.0217 0.0208 5. (1.96498) BD ( 1) N 3 - H 4 ( 70.28%) 0.8383* N 3 s( 21.61%)p 3.62( 78.31%)d 0.00( 0.08%) -0.0005 0.4648 0.0109 -0.0003 0.4760 0.0131 0.0001 0.5145 0.0141 0.0001 0.5395 0.0174 0.0002 -0.0016 0.0131 0.0141 0.0001 0.0201 ( 29.72%) 0.5451* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0054 -0.0011 -0.0070 -0.0075 -0.0293 6. (1.98035) BD ( 1) N 3 - B 7 ( 75.60%) 0.8695* N 3 s( 37.60%)p 1.66( 62.35%)d 0.00( 0.05%) 0.0001 -0.6131 0.0081 -0.0001 0.7498 -0.0043 -0.0006 -0.2313 -0.0134 0.0001 0.0869 0.0075 0.0020 0.0049 0.0049 -0.0071 -0.0167 0.0113 ( 24.40%) 0.4939* B 7 s( 32.22%)p 2.10( 67.63%)d 0.00( 0.14%) 0.0000 -0.5666 -0.0351 -0.0006 -0.7842 -0.0761 0.0071 0.1823 -0.0349 -0.0091 0.1448 -0.0047 0.0046 0.0094 -0.0079 -0.0097 -0.0272 0.0208 7. (1.98424) BD ( 1) N 3 - B 11 ( 75.42%) 0.8685* N 3 s( 36.95%)p 1.70( 63.00%)d 0.00( 0.05%) 0.0001 -0.6078 0.0088 0.0000 -0.2750 -0.0133 0.0001 0.7421 -0.0056 -0.0006 0.0583 0.0079 0.0020 0.0071 -0.0071 0.0047 0.0158 0.0109 ( 24.58%) 0.4957* B 11 s( 32.24%)p 2.10( 67.65%)d 0.00( 0.11%) -0.0001 -0.5671 -0.0289 -0.0013 0.2547 -0.0246 -0.0079 -0.7782 -0.0720 0.0063 0.0084 0.0049 0.0006 0.0152 -0.0020 -0.0059 0.0206 0.0191 8. (1.83960) BD ( 2) N 3 - B 11 ( 90.74%) 0.9526* N 3 s( 3.82%)p25.16( 96.14%)d 0.01( 0.04%) 0.0007 0.1944 0.0208 0.0003 0.3664 -0.0081 0.0005 0.3601 -0.0088 0.0009 -0.8349 0.0150 -0.0001 -0.0032 0.0109 0.0117 0.0000 -0.0092 ( 9.26%) 0.3043* B 11 s( 0.18%)p99.99( 99.26%)d 3.18( 0.56%) -0.0001 0.0005 0.0417 -0.0051 0.2084 0.0047 0.0109 0.0627 -0.0767 -0.0047 -0.9664 0.0679 -0.0279 0.0179 0.0337 -0.0545 -0.0323 -0.0119 9. (1.96500) BD ( 1) N 5 - H 6 ( 70.28%) 0.8383* N 5 s( 21.61%)p 3.62( 78.31%)d 0.00( 0.08%) 0.0005 -0.4648 -0.0109 0.0003 -0.2077 -0.0056 0.0000 0.6703 0.0184 0.0002 -0.5385 -0.0174 -0.0002 -0.0009 -0.0056 0.0184 -0.0013 -0.0200 ( 29.72%) 0.5452* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0054 0.0011 0.0030 -0.0099 0.0293 10. (1.98423) BD ( 1) N 5 - B 9 ( 75.42%) 0.8685* N 5 s( 36.95%)p 1.71( 63.00%)d 0.00( 0.05%) 0.0001 -0.6078 0.0088 0.0000 0.7802 0.0018 -0.0006 -0.1331 0.0143 0.0002 0.0577 0.0080 0.0020 0.0101 0.0076 0.0038 -0.0140 0.0109 ( 24.58%) 0.4958* B 9 s( 32.24%)p 2.10( 67.65%)d 0.00( 0.11%) -0.0001 -0.5671 -0.0288 -0.0013 -0.8013 -0.0501 0.0094 0.1685 0.0573 0.0037 0.0089 0.0050 0.0006 0.0103 -0.0041 0.0047 -0.0234 0.0191 11. (1.83969) BD ( 2) N 5 - B 9 ( 90.73%) 0.9525* N 5 s( 3.82%)p25.18( 96.15%)d 0.01( 0.04%) -0.0007 -0.1943 -0.0208 -0.0003 -0.1281 0.0035 -0.0005 0.4963 -0.0114 0.0009 0.8357 -0.0150 0.0001 -0.0016 -0.0047 0.0153 -0.0028 0.0092 ( 9.27%) 0.3045* B 9 s( 0.18%)p99.99( 99.26%)d 3.19( 0.56%) 0.0001 -0.0005 -0.0416 0.0051 0.0504 0.0687 0.0095 0.2111 -0.0341 0.0070 0.9665 -0.0680 0.0279 0.0368 0.0641 0.0019 -0.0006 0.0118 12. (1.98033) BD ( 1) N 5 - B 11 ( 75.60%) 0.8695* N 5 s( 37.61%)p 1.66( 62.34%)d 0.00( 0.05%) -0.0001 0.6132 -0.0081 0.0001 0.5752 0.0094 -0.0004 0.5337 -0.0104 -0.0005 -0.0865 -0.0075 -0.0020 0.0169 0.0086 0.0007 -0.0041 -0.0113 ( 24.40%) 0.4939* B 11 s( 32.23%)p 2.10( 67.63%)d 0.00( 0.14%) 0.0000 0.5666 0.0351 0.0006 -0.5498 -0.0078 0.0114 -0.5878 -0.0834 0.0016 -0.1460 0.0046 -0.0046 0.0282 0.0045 -0.0116 -0.0055 -0.0208 13. (1.97682) BD ( 1) B 7 - H 8 ( 44.84%) 0.6696* B 7 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0008 0.5966 -0.0318 0.0005 -0.2253 0.0025 0.0000 0.7537 -0.0351 -0.0007 0.1483 -0.0210 0.0080 -0.0103 -0.0038 -0.0033 -0.0160 -0.0077 ( 55.16%) 0.7427* H 8 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0010 0.0001 0.0081 -0.0264 0.0014 14. (1.97680) BD ( 1) B 9 - H 10 ( 44.84%) 0.6696* B 9 s( 35.69%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0008 0.5966 -0.0318 0.0005 -0.5402 0.0291 0.0006 -0.5720 0.0198 0.0004 0.1480 -0.0210 0.0080 0.0190 0.0048 -0.0016 -0.0010 -0.0077 ( 55.16%) 0.7427* H 10 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0010 0.0001 0.0188 0.0202 0.0014 15. (1.97676) BD ( 1) B 11 - H 12 ( 44.83%) 0.6696* B 11 s( 35.69%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0008 0.5966 -0.0318 0.0005 0.7654 -0.0317 -0.0006 -0.1820 0.0154 0.0003 0.1481 -0.0210 0.0080 -0.0086 -0.0010 0.0049 0.0170 -0.0077 ( 55.17%) 0.7427* H 12 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0010 0.0001 -0.0269 0.0062 0.0015 16. (1.99925) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99925) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99925) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99921) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99921) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99921) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00233) RY*( 1) N 1 s( 2.43%)p36.45( 88.44%)d 3.77( 9.14%) 0.0000 0.0231 0.1539 0.0072 0.0128 0.8858 -0.0264 -0.0029 -0.2033 0.0065 0.0167 0.2390 0.0123 -0.1275 -0.0064 0.0018 0.2632 0.0762 23. (0.00038) RY*( 2) N 1 s( 0.00%)p 1.00( 94.24%)d 0.06( 5.76%) 0.0000 0.0000 0.0011 -0.0001 -0.0032 0.2160 0.0141 -0.0136 0.9442 0.0609 -0.0003 0.0008 0.0001 0.1433 0.0406 0.1748 0.0700 0.0002 24. (0.00012) RY*( 3) N 1 s( 80.14%)p 0.02( 1.95%)d 0.22( 17.91%) 0.0000 0.0021 0.8934 -0.0567 0.0092 -0.0247 -0.0406 -0.0022 0.0037 0.0122 0.0107 -0.1244 -0.0376 0.1138 0.3074 -0.0690 -0.2268 -0.1242 25. (0.00009) RY*( 4) N 1 s( 7.70%)p 7.36( 56.67%)d 4.63( 35.63%) 26. (0.00009) RY*( 5) N 1 s( 2.35%)p13.45( 31.65%)d28.06( 66.00%) 27. (0.00004) RY*( 6) N 1 s( 0.00%)p 1.00( 61.86%)d 0.62( 38.14%) 28. (0.00004) RY*( 7) N 1 s( 0.61%)p16.21( 9.83%)d99.99( 89.57%) 29. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 97.78%)d 0.02( 2.22%) 30. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 93.74%)d 0.07( 6.26%) 31. (0.00001) RY*(10) N 1 s( 6.54%)p 5.84( 38.19%)d 8.45( 55.27%) 32. (0.00001) RY*(11) N 1 s( 0.08%)p99.99( 23.55%)d99.99( 76.37%) 33. (0.00000) RY*(12) N 1 s( 99.91%)p 0.00( 0.06%)d 0.00( 0.04%) 34. (0.00001) RY*(13) N 1 s( 0.25%)p 8.94( 2.27%)d99.99( 97.48%) 35. (0.00150) RY*( 1) H 2 s( 40.56%)p 1.47( 59.44%) -0.0159 0.6147 -0.1659 -0.4792 0.1108 -0.5937 36. (0.00060) RY*( 2) H 2 s( 71.50%)p 0.40( 28.50%) 0.0098 0.7334 0.4207 0.1552 -0.0359 0.5096 37. (0.00056) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 -0.2241 -0.9746 -0.0008 38. (0.00015) RY*( 4) H 2 s( 83.82%)p 0.19( 16.18%) -0.0019 -0.2585 0.8783 -0.3024 0.0697 -0.2560 39. (0.00002) RY*( 5) H 2 s( 4.22%)p22.70( 95.78%) 40. (0.00233) RY*( 1) N 3 s( 2.41%)p36.66( 88.46%)d 3.78( 9.13%) 0.0000 0.0231 0.1534 0.0072 -0.0090 -0.6191 0.0188 -0.0096 -0.6657 0.0195 0.0166 0.2384 0.0123 0.2915 0.0051 0.0047 -0.0213 0.0762 41. (0.00038) RY*( 2) N 3 s( 0.00%)p 1.00( 94.23%)d 0.06( 5.77%) 0.0000 0.0000 0.0006 0.0000 -0.0102 0.7095 0.0459 0.0096 -0.6594 -0.0428 -0.0002 0.0000 0.0000 -0.0113 0.1312 -0.1223 -0.1595 -0.0001 42. (0.00012) RY*( 3) N 3 s( 80.04%)p 0.02( 2.00%)d 0.22( 17.97%) 0.0000 0.0021 0.8928 -0.0566 -0.0064 0.0152 0.0306 -0.0068 0.0183 0.0297 0.0107 -0.1262 -0.0378 -0.2536 -0.2141 -0.2316 0.0155 -0.1249 43. (0.00009) RY*( 4) N 3 s( 10.15%)p 6.53( 66.29%)d 2.32( 23.56%) 44. (0.00009) RY*( 5) N 3 s( 0.05%)p99.99( 22.05%)d99.99( 77.90%) 45. (0.00004) RY*( 6) N 3 s( 0.57%)p21.25( 12.09%)d99.99( 87.34%) 46. (0.00004) RY*( 7) N 3 s( 0.02%)p99.99( 59.41%)d99.99( 40.57%) 47. (0.00000) RY*( 8) N 3 s( 0.02%)p99.99( 98.06%)d99.99( 1.93%) 48. (0.00001) RY*( 9) N 3 s( 5.17%)p 6.58( 33.99%)d11.77( 60.84%) 49. (0.00001) RY*(10) N 3 s( 1.29%)p19.58( 25.23%)d57.04( 73.48%) 50. (0.00000) RY*(11) N 3 s( 0.14%)p99.99( 96.06%)d26.50( 3.80%) 51. (0.00000) RY*(12) N 3 s( 99.90%)p 0.00( 0.06%)d 0.00( 0.04%) 52. (0.00001) RY*(13) N 3 s( 0.25%)p 9.04( 2.29%)d99.99( 97.46%) 53. (0.00151) RY*( 1) H 4 s( 40.52%)p 1.47( 59.48%) -0.0159 0.6144 -0.1658 0.3364 0.3605 -0.5930 54. (0.00059) RY*( 2) H 4 s( 71.50%)p 0.40( 28.50%) 0.0098 0.7336 0.4205 -0.1049 -0.1210 0.5093 55. (0.00056) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0001 0.0045 0.0023 -0.7324 0.6809 0.0025 56. (0.00015) RY*( 4) H 4 s( 83.84%)p 0.19( 16.16%) -0.0019 -0.2586 0.8784 0.2116 0.2273 -0.2552 57. (0.00002) RY*( 5) H 4 s( 4.22%)p22.68( 95.78%) 58. (0.00233) RY*( 1) N 5 s( 2.42%)p36.52( 88.45%)d 3.77( 9.13%) 0.0000 0.0231 0.1537 0.0072 -0.0039 -0.2670 0.0076 0.0126 0.8687 -0.0260 0.0167 0.2392 0.0123 -0.1642 0.0015 -0.0065 -0.2419 0.0762 59. (0.00038) RY*( 2) N 5 s( 0.00%)p 1.00( 94.23%)d 0.06( 5.77%) 0.0000 0.0000 0.0002 0.0000 0.0134 -0.9258 -0.0600 0.0040 -0.2849 -0.0184 -0.0003 0.0003 0.0000 -0.1322 -0.1716 -0.0526 0.0894 -0.0001 60. (0.00012) RY*( 3) N 5 s( 80.04%)p 0.02( 1.98%)d 0.22( 17.98%) 0.0000 0.0021 0.8929 -0.0566 -0.0027 0.0079 0.0111 0.0090 -0.0228 -0.0410 0.0107 -0.1257 -0.0378 0.1400 -0.0931 0.3016 0.2122 -0.1244 61. (0.00009) RY*( 4) N 5 s( 6.54%)p 7.70( 50.31%)d 6.60( 43.15%) 62. (0.00009) RY*( 5) N 5 s( 3.62%)p10.50( 38.03%)d16.11( 58.35%) 63. (0.00004) RY*( 6) N 5 s( 0.00%)p 1.00( 61.77%)d 0.62( 38.23%) 64. (0.00004) RY*( 7) N 5 s( 0.60%)p16.22( 9.81%)d99.99( 89.58%) 65. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 97.83%)d 0.02( 2.17%) 66. (0.00000) RY*( 9) N 5 s( 0.00%)p 1.00( 92.73%)d 0.08( 7.27%) 67. (0.00001) RY*(10) N 5 s( 0.25%)p99.23( 25.11%)d99.99( 74.64%) 68. (0.00001) RY*(11) N 5 s( 6.36%)p 5.91( 37.61%)d 8.80( 56.02%) 69. (0.00000) RY*(12) N 5 s( 99.91%)p 0.00( 0.06%)d 0.00( 0.04%) 70. (0.00001) RY*(13) N 5 s( 0.26%)p 8.90( 2.28%)d99.99( 97.46%) 71. (0.00150) RY*( 1) H 6 s( 40.54%)p 1.47( 59.46%) -0.0159 0.6145 -0.1659 0.1447 -0.4703 -0.5936 72. (0.00060) RY*( 2) H 6 s( 71.50%)p 0.40( 28.50%) 0.0098 0.7335 0.4206 -0.0388 0.1547 0.5095 73. (0.00056) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 0.0001 0.0063 0.0037 -0.9563 -0.2922 0.0039 74. (0.00015) RY*( 4) H 6 s( 83.83%)p 0.19( 16.17%) -0.0019 -0.2585 0.8783 0.0912 -0.2966 -0.2558 75. (0.00002) RY*( 5) H 6 s( 4.22%)p22.69( 95.78%) 76. (0.01043) RY*( 1) B 7 s( 0.05%)p99.99( 92.58%)d99.99( 7.38%) 0.0000 -0.0022 0.0205 0.0054 0.0954 -0.8659 -0.0946 0.0316 -0.3797 -0.0309 -0.1019 -0.0382 0.0032 -0.0312 -0.2473 -0.0772 -0.0749 -0.0057 77. (0.00337) RY*( 2) B 7 s( 1.24%)p57.41( 71.30%)d22.11( 27.46%) 0.0000 -0.0111 0.1102 0.0126 -0.0065 0.3880 0.0495 -0.0348 -0.6954 -0.0074 -0.0470 -0.2636 0.0578 -0.2828 -0.0740 -0.0114 -0.4327 -0.0424 78. (0.00118) RY*( 3) B 7 s( 0.02%)p99.99( 7.34%)d99.99( 92.63%) 0.0000 -0.0014 0.0126 -0.0094 0.0209 -0.1980 -0.0565 0.0007 -0.1713 -0.0199 0.0191 -0.0183 0.0136 0.0323 0.9110 0.2985 -0.0787 -0.0092 79. (0.00034) RY*( 4) B 7 s( 19.94%)p 3.95( 78.75%)d 0.07( 1.30%) 0.0000 -0.0061 0.1908 0.4037 -0.0017 -0.0873 0.1367 0.0128 0.2745 -0.2581 -0.0413 -0.7853 0.0273 0.0578 0.0018 0.0569 -0.0007 0.0804 80. (0.00027) RY*( 5) B 7 s( 2.42%)p23.04( 55.80%)d17.25( 41.78%) 0.0000 -0.0057 0.1538 0.0233 -0.0315 0.0861 -0.6837 -0.0037 -0.0657 -0.2730 0.0199 -0.0419 0.0332 -0.4336 -0.0219 0.0984 0.4666 -0.0428 81. (0.00025) RY*( 6) B 7 s( 48.39%)p 0.33( 15.91%)d 0.74( 35.70%) 0.0000 -0.0199 0.6940 0.0425 -0.0021 0.0669 0.2078 0.0344 -0.2807 -0.0528 0.0639 0.1564 0.0123 0.4272 -0.0555 0.1074 0.3563 -0.1816 82. (0.00018) RY*( 7) B 7 s( 21.58%)p 0.68( 14.77%)d 2.95( 63.66%) 0.0000 -0.0007 0.4215 0.1951 -0.0097 -0.0381 -0.0979 0.0207 0.1530 0.0959 0.0013 0.1389 -0.2902 -0.2000 0.2414 -0.7060 -0.1988 0.0189 83. (0.00002) RY*( 8) B 7 s( 15.18%)p 2.12( 32.11%)d 3.47( 52.71%) 84. (0.00002) RY*( 9) B 7 s( 16.17%)p 1.93( 31.28%)d 3.25( 52.55%) 85. (0.00000) RY*(10) B 7 s( 71.74%)p 0.25( 18.19%)d 0.14( 10.07%) 86. (0.00000) RY*(11) B 7 s( 0.02%)p99.99( 86.54%)d99.99( 13.44%) 87. (0.00000) RY*(12) B 7 s( 1.21%)p78.17( 94.73%)d 3.35( 4.06%) 88. (0.00001) RY*(13) B 7 s( 1.70%)p 1.11( 1.89%)d56.64( 96.41%) 89. (0.00056) RY*( 1) H 8 s( 93.96%)p 0.06( 6.04%) 0.0050 0.9693 -0.0096 -0.0600 0.1981 -0.1326 90. (0.00008) RY*( 2) H 8 s( 59.99%)p 0.67( 40.01%) 91. (0.00004) RY*( 3) H 8 s( 2.16%)p45.22( 97.84%) 92. (0.00003) RY*( 4) H 8 s( 41.60%)p 1.40( 58.40%) 93. (0.00001) RY*( 5) H 8 s( 2.37%)p41.24( 97.63%) 94. (0.01043) RY*( 1) B 9 s( 0.04%)p99.99( 92.57%)d99.99( 7.38%) 0.0000 -0.0022 0.0202 0.0054 -0.0750 0.7618 0.0742 0.0668 -0.5600 -0.0664 -0.1020 -0.0375 0.0033 0.0807 0.1907 -0.1755 0.0102 -0.0054 95. (0.00337) RY*( 2) B 9 s( 1.24%)p57.64( 71.31%)d22.19( 27.45%) 0.0000 -0.0111 0.1099 0.0126 0.0335 0.4087 -0.0184 0.0118 0.6838 0.0465 -0.0470 -0.2631 0.0577 0.5162 0.0468 -0.0576 -0.0286 -0.0424 96. (0.00118) RY*( 3) B 9 s( 0.03%)p99.99( 7.35%)d99.99( 92.62%) 0.0000 -0.0014 0.0135 -0.0094 -0.0111 0.2473 0.0455 0.0177 -0.0860 -0.0393 0.0192 -0.0181 0.0137 0.0509 -0.7141 0.6395 0.0679 -0.0105 97. (0.00034) RY*( 4) B 9 s( 19.99%)p 3.94( 78.68%)d 0.07( 1.33%) 0.0000 -0.0062 0.1923 0.4036 -0.0104 -0.1927 0.1518 -0.0078 -0.2126 0.2505 -0.0412 -0.7849 0.0271 -0.0289 -0.0497 -0.0268 0.0539 0.0798 98. (0.00027) RY*( 5) B 9 s( 2.80%)p19.83( 55.52%)d14.88( 41.68%) 0.0000 -0.0059 0.1651 0.0270 0.0185 0.0149 0.5783 -0.0258 0.1083 -0.4521 0.0205 -0.0431 0.0327 -0.1925 -0.0734 -0.0677 -0.6064 -0.0443 99. (0.00025) RY*( 6) B 9 s( 47.88%)p 0.34( 16.32%)d 0.75( 35.81%) 0.0000 -0.0198 0.6905 0.0403 -0.0290 0.2102 -0.0655 -0.0186 0.1979 0.2115 0.0637 0.1593 0.0124 -0.5201 -0.0644 -0.1033 0.1994 -0.1817 100. (0.00018) RY*( 7) B 9 s( 21.65%)p 0.68( 14.75%)d 2.94( 63.61%) 0.0000 -0.0008 0.4224 0.1950 -0.0132 -0.1131 -0.0366 -0.0187 -0.1094 -0.1308 0.0013 0.1394 -0.2904 0.2710 0.4908 0.5624 -0.0709 0.0193 101. (0.00003) RY*( 8) B 9 s( 0.00%)p 1.00( 41.55%)d 1.41( 58.45%) 102. (0.00001) RY*( 9) B 9 s( 20.49%)p 1.13( 23.19%)d 2.75( 56.32%) 103. (0.00000) RY*(10) B 9 s( 1.77%)p53.96( 95.30%)d 1.66( 2.93%) 104. (0.00000) RY*(11) B 9 s( 81.79%)p 0.19( 15.93%)d 0.03( 2.28%) 105. (0.00000) RY*(12) B 9 s( 0.04%)p99.99( 86.98%)d99.99( 12.99%) 106. (0.00001) RY*(13) B 9 s( 1.96%)p 0.89( 1.74%)d49.08( 96.29%) 107. (0.00056) RY*( 1) H 10 s( 93.96%)p 0.06( 6.04%) 0.0050 0.9693 -0.0096 -0.1412 -0.1510 -0.1327 108. (0.00008) RY*( 2) H 10 s( 59.95%)p 0.67( 40.05%) 109. (0.00004) RY*( 3) H 10 s( 27.67%)p 2.61( 72.33%) 110. (0.00004) RY*( 4) H 10 s( 16.13%)p 5.20( 83.87%) 111. (0.00001) RY*( 5) H 10 s( 2.37%)p41.18( 97.63%) 112. (0.01043) RY*( 1) B 11 s( 0.04%)p99.99( 92.59%)d99.99( 7.36%) 0.0000 -0.0022 0.0202 0.0054 -0.0203 0.1040 0.0202 -0.0982 0.9399 0.0973 -0.1022 -0.0370 0.0035 -0.0493 0.0566 0.2525 0.0650 -0.0051 113. (0.00337) RY*( 2) B 11 s( 1.23%)p57.81( 71.30%)d22.27( 27.47%) 0.0000 -0.0111 0.1098 0.0125 -0.0270 -0.7963 -0.0310 0.0231 0.0121 -0.0392 -0.0470 -0.2636 0.0578 -0.2335 0.0266 0.0686 0.4615 -0.0423 114. (0.00118) RY*( 3) B 11 s( 0.03%)p99.99( 7.32%)d99.99( 92.65%) 0.0000 -0.0014 0.0139 -0.0094 -0.0097 -0.0489 0.0117 -0.0185 0.2568 0.0587 0.0192 -0.0179 0.0136 -0.0839 -0.1971 -0.9383 0.0092 -0.0116 115. (0.00034) RY*( 4) B 11 s( 19.90%)p 3.96( 78.76%)d 0.07( 1.34%) 0.0000 -0.0061 0.1897 0.4037 0.0118 0.2821 -0.2929 -0.0051 -0.0603 0.0047 -0.0415 -0.7848 0.0272 -0.0343 0.0475 -0.0297 -0.0505 0.0806 116. (0.00027) RY*( 5) B 11 s( 2.97%)p18.68( 55.45%)d14.00( 41.58%) 0.0000 -0.0061 0.1698 0.0289 0.0133 -0.1013 0.1018 0.0288 -0.0411 0.7265 0.0207 -0.0444 0.0324 0.6211 0.0948 -0.0296 0.1347 -0.0446 117. (0.00025) RY*( 6) B 11 s( 48.07%)p 0.34( 16.30%)d 0.74( 35.63%) 0.0000 -0.0198 0.6917 0.0423 0.0307 -0.2751 -0.1514 -0.0159 0.0828 -0.1657 0.0635 0.1574 0.0113 0.0846 0.1186 -0.0026 -0.5499 -0.1808 118. (0.00018) RY*( 7) B 11 s( 21.43%)p 0.69( 14.77%)d 2.98( 63.80%) 0.0000 -0.0007 0.4201 0.1946 0.0227 0.1527 0.1318 -0.0021 -0.0436 0.0326 0.0011 0.1392 -0.2901 -0.0759 -0.7326 0.1441 0.2726 0.0203 119. (0.00003) RY*( 8) B 11 s( 0.00%)p 1.00( 41.51%)d 1.41( 58.49%) 120. (0.00000) RY*( 9) B 11 s( 3.34%)p25.96( 86.73%)d 2.97( 9.93%) 121. (0.00000) RY*(10) B 11 s( 80.33%)p 0.21( 16.97%)d 0.03( 2.70%) 122. (0.00000) RY*(11) B 11 s( 0.04%)p99.99( 87.02%)d99.99( 12.94%) 123. (0.00001) RY*(12) B 11 s( 20.46%)p 1.50( 30.65%)d 2.39( 48.89%) 124. (0.00001) RY*(13) B 11 s( 1.82%)p 0.99( 1.81%)d52.94( 96.37%) 125. (0.00056) RY*( 1) H 12 s( 93.96%)p 0.06( 6.04%) 0.0050 0.9693 -0.0096 0.2015 -0.0466 -0.1327 126. (0.00008) RY*( 2) H 12 s( 59.98%)p 0.67( 40.02%) 127. (0.00003) RY*( 3) H 12 s( 42.54%)p 1.35( 57.46%) 128. (0.00004) RY*( 4) H 12 s( 1.23%)p80.39( 98.77%) 129. (0.00001) RY*( 5) H 12 s( 2.36%)p41.30( 97.64%) 130. (0.01759) BD*( 1) N 1 - H 2 ( 29.72%) 0.5452* N 1 s( 21.61%)p 3.62( 78.31%)d 0.00( 0.08%) -0.0005 0.4648 0.0109 -0.0003 -0.6846 -0.0188 -0.0001 0.1549 0.0043 0.0001 0.5383 0.0174 0.0002 0.0007 -0.0188 0.0043 -0.0014 0.0200 ( 70.28%) -0.8383* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0054 -0.0011 0.0101 -0.0023 -0.0293 131. (0.02197) BD*( 1) N 1 - B 7 ( 24.58%) 0.4958* N 1 s( 36.94%)p 1.71( 63.01%)d 0.00( 0.05%) 0.0001 -0.6077 0.0088 0.0000 -0.5051 0.0115 0.0004 -0.6094 -0.0087 0.0004 0.0575 0.0079 0.0020 -0.0172 -0.0005 -0.0086 -0.0018 0.0109 ( 75.42%) -0.8685* B 7 s( 32.24%)p 2.10( 67.65%)d 0.00( 0.11%) -0.0001 -0.5671 -0.0289 -0.0013 0.5468 0.0746 -0.0015 0.6096 0.0147 -0.0100 0.0101 0.0050 0.0006 -0.0255 0.0060 0.0011 0.0028 0.0191 132. (0.16132) BD*( 2) N 1 - B 7 ( 9.26%) 0.3044* N 1 s( 3.81%)p25.24( 96.15%)d 0.01( 0.04%) -0.0007 -0.1941 -0.0208 -0.0003 0.4938 -0.0116 0.0011 -0.1374 0.0026 0.0000 0.8357 -0.0150 0.0001 -0.0016 0.0156 -0.0036 0.0027 0.0092 ( 90.74%) -0.9526* B 7 s( 0.18%)p99.99( 99.26%)d 3.19( 0.56%) 0.0002 -0.0002 -0.0416 0.0051 0.1566 -0.0639 0.0013 -0.1502 -0.0423 -0.0118 0.9665 -0.0681 0.0279 -0.0188 -0.0304 -0.0565 -0.0316 0.0117 133. (0.01900) BD*( 1) N 1 - B 9 ( 24.40%) 0.4940* N 1 s( 37.62%)p 1.66( 62.33%)d 0.00( 0.05%) -0.0001 0.6133 -0.0081 0.0001 0.1748 -0.0137 -0.0002 -0.7648 -0.0030 0.0006 -0.0869 -0.0075 -0.0020 -0.0120 -0.0037 -0.0078 -0.0125 -0.0113 ( 75.60%) -0.8695* B 9 s( 32.23%)p 2.10( 67.63%)d 0.00( 0.14%) 0.0000 0.5666 0.0351 0.0006 -0.2343 -0.0683 -0.0043 0.7702 0.0484 -0.0107 -0.1453 0.0046 -0.0046 -0.0189 -0.0124 0.0019 -0.0217 -0.0208 134. (0.01761) BD*( 1) N 3 - H 4 ( 29.72%) 0.5451* N 3 s( 21.61%)p 3.62( 78.31%)d 0.00( 0.08%) 0.0005 -0.4648 -0.0109 0.0003 -0.4760 -0.0131 -0.0001 -0.5145 -0.0141 -0.0001 -0.5395 -0.0174 -0.0002 0.0016 -0.0131 -0.0141 -0.0001 -0.0201 ( 70.28%) -0.8383* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0054 0.0011 0.0070 0.0075 0.0293 135. (0.01901) BD*( 1) N 3 - B 7 ( 24.40%) 0.4939* N 3 s( 37.60%)p 1.66( 62.35%)d 0.00( 0.05%) -0.0001 0.6131 -0.0081 0.0001 -0.7498 0.0043 0.0006 0.2313 0.0134 -0.0001 -0.0869 -0.0075 -0.0020 -0.0049 -0.0049 0.0071 0.0167 -0.0113 ( 75.60%) -0.8695* B 7 s( 32.22%)p 2.10( 67.63%)d 0.00( 0.14%) 0.0000 0.5666 0.0351 0.0006 0.7842 0.0761 -0.0071 -0.1823 0.0349 0.0091 -0.1448 0.0047 -0.0046 -0.0094 0.0079 0.0097 0.0272 -0.0208 136. (0.02198) BD*( 1) N 3 - B 11 ( 24.58%) 0.4957* N 3 s( 36.95%)p 1.70( 63.00%)d 0.00( 0.05%) -0.0001 0.6078 -0.0088 0.0000 0.2750 0.0133 -0.0001 -0.7421 0.0056 0.0006 -0.0583 -0.0079 -0.0020 -0.0071 0.0071 -0.0047 -0.0158 -0.0109 ( 75.42%) -0.8685* B 11 s( 32.24%)p 2.10( 67.65%)d 0.00( 0.11%) 0.0001 0.5671 0.0289 0.0013 -0.2547 0.0246 0.0079 0.7782 0.0720 -0.0063 -0.0084 -0.0049 -0.0006 -0.0152 0.0020 0.0059 -0.0206 -0.0191 137. (0.16133) BD*( 2) N 3 - B 11 ( 9.26%) 0.3043* N 3 s( 3.82%)p25.16( 96.14%)d 0.01( 0.04%) -0.0007 -0.1944 -0.0208 -0.0003 -0.3664 0.0081 -0.0005 -0.3601 0.0088 -0.0009 0.8349 -0.0150 0.0001 0.0032 -0.0109 -0.0117 0.0000 0.0092 ( 90.74%) -0.9526* B 11 s( 0.18%)p99.99( 99.26%)d 3.18( 0.56%) 0.0001 -0.0005 -0.0417 0.0051 -0.2084 -0.0047 -0.0109 -0.0627 0.0767 0.0047 0.9664 -0.0679 0.0279 -0.0179 -0.0337 0.0545 0.0323 0.0119 138. (0.01760) BD*( 1) N 5 - H 6 ( 29.72%) 0.5452* N 5 s( 21.61%)p 3.62( 78.31%)d 0.00( 0.08%) -0.0005 0.4648 0.0109 -0.0003 0.2077 0.0056 0.0000 -0.6703 -0.0184 -0.0002 0.5385 0.0174 0.0002 0.0009 0.0056 -0.0184 0.0013 0.0200 ( 70.28%) -0.8383* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0054 -0.0011 -0.0030 0.0099 -0.0293 139. (0.02198) BD*( 1) N 5 - B 9 ( 24.58%) 0.4958* N 5 s( 36.95%)p 1.71( 63.00%)d 0.00( 0.05%) -0.0001 0.6078 -0.0088 0.0000 -0.7802 -0.0018 0.0006 0.1331 -0.0143 -0.0002 -0.0577 -0.0080 -0.0020 -0.0101 -0.0076 -0.0038 0.0140 -0.0109 ( 75.42%) -0.8685* B 9 s( 32.24%)p 2.10( 67.65%)d 0.00( 0.11%) 0.0001 0.5671 0.0288 0.0013 0.8013 0.0501 -0.0094 -0.1685 -0.0573 -0.0037 -0.0089 -0.0050 -0.0006 -0.0103 0.0041 -0.0047 0.0234 -0.0191 140. (0.16141) BD*( 2) N 5 - B 9 ( 9.27%) 0.3045* N 5 s( 3.82%)p25.18( 96.15%)d 0.01( 0.04%) 0.0007 0.1943 0.0208 0.0003 0.1281 -0.0035 0.0005 -0.4963 0.0114 -0.0009 -0.8357 0.0150 -0.0001 0.0016 0.0047 -0.0153 0.0028 -0.0092 ( 90.73%) -0.9525* B 9 s( 0.18%)p99.99( 99.26%)d 3.19( 0.56%) -0.0001 0.0005 0.0416 -0.0051 -0.0504 -0.0687 -0.0095 -0.2111 0.0341 -0.0070 -0.9665 0.0680 -0.0279 -0.0368 -0.0641 -0.0019 0.0006 -0.0118 141. (0.01901) BD*( 1) N 5 - B 11 ( 24.40%) 0.4939* N 5 s( 37.61%)p 1.66( 62.34%)d 0.00( 0.05%) 0.0001 -0.6132 0.0081 -0.0001 -0.5752 -0.0094 0.0004 -0.5337 0.0104 0.0005 0.0865 0.0075 0.0020 -0.0169 -0.0086 -0.0007 0.0041 0.0113 ( 75.60%) -0.8695* B 11 s( 32.23%)p 2.10( 67.63%)d 0.00( 0.14%) 0.0000 -0.5666 -0.0351 -0.0006 0.5498 0.0078 -0.0114 0.5878 0.0834 -0.0016 0.1460 -0.0046 0.0046 -0.0282 -0.0045 0.0116 0.0055 0.0208 142. (0.01287) BD*( 1) B 7 - H 8 ( 55.16%) 0.7427* B 7 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0008 0.5966 -0.0318 0.0005 -0.2253 0.0025 0.0000 0.7537 -0.0351 -0.0007 0.1483 -0.0210 0.0080 -0.0103 -0.0038 -0.0033 -0.0160 -0.0077 ( 44.84%) -0.6696* H 8 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0010 0.0001 0.0081 -0.0264 0.0014 143. (0.01289) BD*( 1) B 9 - H 10 ( 55.16%) 0.7427* B 9 s( 35.69%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0008 0.5966 -0.0318 0.0005 -0.5402 0.0291 0.0006 -0.5720 0.0198 0.0004 0.1480 -0.0210 0.0080 0.0190 0.0048 -0.0016 -0.0010 -0.0077 ( 44.84%) -0.6696* H 10 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0010 0.0001 0.0188 0.0202 0.0014 144. (0.01289) BD*( 1) B 11 - H 12 ( 55.17%) 0.7427* B 11 s( 35.69%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0008 0.5966 -0.0318 0.0005 0.7654 -0.0317 -0.0006 -0.1820 0.0154 0.0003 0.1481 -0.0210 0.0080 -0.0086 -0.0010 0.0049 0.0170 -0.0077 ( 44.83%) -0.6696* H 12 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0010 0.0001 -0.0269 0.0062 0.0015 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 ======================================================================================== 1. BD ( 1) N 1 - H 2 35.3 167.1 52.4 167.2 17.1 -- -- -- 2. BD ( 1) N 1 - B 7 90.0 47.1 94.9 51.4 6.6 91.0 224.7 2.5 3. BD ( 2) N 1 - B 7 90.0 47.1 148.6 164.4 103.9 166.4 114.7 95.1 4. BD ( 1) N 1 - B 9 90.0 287.1 97.0 281.8 8.7 99.5 110.8 10.2 5. BD ( 1) N 3 - H 4 35.2 47.1 52.3 47.2 17.1 -- -- -- 6. BD ( 1) N 3 - B 7 90.0 167.1 97.0 161.8 8.7 99.5 350.8 10.2 7. BD ( 1) N 3 - B 11 90.0 287.1 94.9 291.4 6.5 90.9 104.8 2.5 8. BD ( 2) N 3 - B 11 90.0 287.1 148.5 44.5 103.9 166.4 355.2 95.1 9. BD ( 1) N 5 - H 6 35.3 287.0 52.4 287.2 17.1 -- -- -- 10. BD ( 1) N 5 - B 9 90.0 167.1 94.9 171.4 6.5 91.0 344.8 2.5 11. BD ( 2) N 5 - B 9 90.0 167.1 148.6 284.4 103.9 166.4 235.0 95.1 12. BD ( 1) N 5 - B 11 90.0 47.1 97.0 41.8 8.7 99.6 230.8 10.3 13. BD ( 1) B 7 - H 8 90.0 107.0 79.8 107.2 10.2 -- -- -- 14. BD ( 1) B 9 - H 10 90.0 227.0 79.8 227.2 10.2 -- -- -- 15. BD ( 1) B 11 - H 12 90.0 347.0 79.8 347.2 10.2 -- -- -- 132. BD*( 2) N 1 - B 7 90.0 47.1 148.6 164.4 103.9 166.4 114.7 95.1 137. BD*( 2) N 3 - B 11 90.0 287.1 148.5 44.5 103.9 166.4 355.2 95.1 140. BD*( 2) N 5 - B 9 90.0 167.1 148.6 284.4 103.9 166.4 235.0 95.1 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) N 1 - H 2 / 76. RY*( 1) B 7 1.57 1.67 0.046 1. BD ( 1) N 1 - H 2 / 77. RY*( 2) B 7 0.58 2.01 0.031 1. BD ( 1) N 1 - H 2 / 95. RY*( 2) B 9 1.39 2.01 0.048 1. BD ( 1) N 1 - H 2 /131. BD*( 1) N 1 - B 7 1.19 1.15 0.033 1. BD ( 1) N 1 - H 2 /132. BD*( 2) N 1 - B 7 1.29 0.66 0.027 1. BD ( 1) N 1 - H 2 /133. BD*( 1) N 1 - B 9 0.93 1.15 0.029 1. BD ( 1) N 1 - H 2 /135. BD*( 1) N 3 - B 7 2.10 1.15 0.044 1. BD ( 1) N 1 - H 2 /139. BD*( 1) N 5 - B 9 1.72 1.15 0.040 1. BD ( 1) N 1 - H 2 /140. BD*( 2) N 5 - B 9 5.38 0.66 0.055 1. BD ( 1) N 1 - H 2 /142. BD*( 1) B 7 - H 8 0.76 1.05 0.025 1. BD ( 1) N 1 - H 2 /143. BD*( 1) B 9 - H 10 0.85 1.05 0.027 2. BD ( 1) N 1 - B 7 / 76. RY*( 1) B 7 0.51 1.77 0.027 2. BD ( 1) N 1 - B 7 / 94. RY*( 1) B 9 2.71 1.77 0.062 2. BD ( 1) N 1 - B 7 /130. BD*( 1) N 1 - H 2 1.86 1.13 0.041 2. BD ( 1) N 1 - B 7 /133. BD*( 1) N 1 - B 9 4.25 1.25 0.065 2. BD ( 1) N 1 - B 7 /134. BD*( 1) N 3 - H 4 0.76 1.13 0.026 2. BD ( 1) N 1 - B 7 /139. BD*( 1) N 5 - B 9 0.68 1.25 0.026 2. BD ( 1) N 1 - B 7 /140. BD*( 2) N 5 - B 9 0.91 0.77 0.025 2. BD ( 1) N 1 - B 7 /143. BD*( 1) B 9 - H 10 1.53 1.15 0.038 3. BD ( 2) N 1 - B 7 / 35. RY*( 1) H 2 2.75 1.77 0.065 3. BD ( 2) N 1 - B 7 / 94. RY*( 1) B 9 1.43 1.35 0.041 3. BD ( 2) N 1 - B 7 /130. BD*( 1) N 1 - H 2 5.49 0.72 0.058 3. BD ( 2) N 1 - B 7 /132. BD*( 2) N 1 - B 7 1.21 0.35 0.018 3. BD ( 2) N 1 - B 7 /139. BD*( 1) N 5 - B 9 1.76 0.84 0.035 3. BD ( 2) N 1 - B 7 /140. BD*( 2) N 5 - B 9 28.30 0.35 0.089 4. BD ( 1) N 1 - B 9 / 76. RY*( 1) B 7 2.29 1.77 0.057 4. BD ( 1) N 1 - B 9 / 94. RY*( 1) B 9 0.62 1.77 0.030 4. BD ( 1) N 1 - B 9 /130. BD*( 1) N 1 - H 2 1.72 1.13 0.039 4. BD ( 1) N 1 - B 9 /131. BD*( 1) N 1 - B 7 4.36 1.25 0.066 4. BD ( 1) N 1 - B 9 /135. BD*( 1) N 3 - B 7 0.64 1.25 0.025 4. BD ( 1) N 1 - B 9 /138. BD*( 1) N 5 - H 6 0.89 1.13 0.028 4. BD ( 1) N 1 - B 9 /140. BD*( 2) N 5 - B 9 1.99 0.77 0.036 4. BD ( 1) N 1 - B 9 /142. BD*( 1) B 7 - H 8 1.61 1.15 0.039 5. BD ( 1) N 3 - H 4 / 77. RY*( 2) B 7 1.39 2.01 0.048 5. BD ( 1) N 3 - H 4 /112. RY*( 1) B 11 1.57 1.67 0.046 5. BD ( 1) N 3 - H 4 /113. RY*( 2) B 11 0.58 2.01 0.031 5. BD ( 1) N 3 - H 4 /131. BD*( 1) N 1 - B 7 1.72 1.15 0.040 5. BD ( 1) N 3 - H 4 /132. BD*( 2) N 1 - B 7 5.38 0.66 0.055 5. BD ( 1) N 3 - H 4 /135. BD*( 1) N 3 - B 7 0.93 1.15 0.029 5. BD ( 1) N 3 - H 4 /136. BD*( 1) N 3 - B 11 1.19 1.15 0.033 5. BD ( 1) N 3 - H 4 /137. BD*( 2) N 3 - B 11 1.28 0.66 0.027 5. BD ( 1) N 3 - H 4 /141. BD*( 1) N 5 - B 11 2.10 1.15 0.044 5. BD ( 1) N 3 - H 4 /142. BD*( 1) B 7 - H 8 0.85 1.05 0.027 5. BD ( 1) N 3 - H 4 /144. BD*( 1) B 11 - H 12 0.76 1.05 0.025 6. BD ( 1) N 3 - B 7 / 76. RY*( 1) B 7 0.62 1.77 0.030 6. BD ( 1) N 3 - B 7 /112. RY*( 1) B 11 2.30 1.77 0.057 6. BD ( 1) N 3 - B 7 /130. BD*( 1) N 1 - H 2 0.89 1.13 0.028 6. BD ( 1) N 3 - B 7 /132. BD*( 2) N 1 - B 7 1.98 0.77 0.036 6. BD ( 1) N 3 - B 7 /134. BD*( 1) N 3 - H 4 1.72 1.13 0.039 6. BD ( 1) N 3 - B 7 /136. BD*( 1) N 3 - B 11 4.36 1.25 0.066 6. BD ( 1) N 3 - B 7 /141. BD*( 1) N 5 - B 11 0.64 1.25 0.025 6. BD ( 1) N 3 - B 7 /144. BD*( 1) B 11 - H 12 1.61 1.15 0.039 7. BD ( 1) N 3 - B 11 / 76. RY*( 1) B 7 2.71 1.77 0.062 7. BD ( 1) N 3 - B 11 /112. RY*( 1) B 11 0.51 1.77 0.027 7. BD ( 1) N 3 - B 11 /131. BD*( 1) N 1 - B 7 0.67 1.25 0.026 7. BD ( 1) N 3 - B 11 /132. BD*( 2) N 1 - B 7 0.91 0.77 0.025 7. BD ( 1) N 3 - B 11 /134. BD*( 1) N 3 - H 4 1.86 1.13 0.041 7. BD ( 1) N 3 - B 11 /135. BD*( 1) N 3 - B 7 4.25 1.25 0.065 7. BD ( 1) N 3 - B 11 /138. BD*( 1) N 5 - H 6 0.76 1.13 0.026 7. BD ( 1) N 3 - B 11 /142. BD*( 1) B 7 - H 8 1.53 1.15 0.037 8. BD ( 2) N 3 - B 11 / 53. RY*( 1) H 4 2.75 1.77 0.065 8. BD ( 2) N 3 - B 11 / 76. RY*( 1) B 7 1.43 1.35 0.041 8. BD ( 2) N 3 - B 11 /131. BD*( 1) N 1 - B 7 1.76 0.84 0.035 8. BD ( 2) N 3 - B 11 /132. BD*( 2) N 1 - B 7 28.28 0.35 0.089 8. BD ( 2) N 3 - B 11 /134. BD*( 1) N 3 - H 4 5.49 0.72 0.058 8. BD ( 2) N 3 - B 11 /137. BD*( 2) N 3 - B 11 1.21 0.35 0.018 9. BD ( 1) N 5 - H 6 / 94. RY*( 1) B 9 1.57 1.67 0.046 9. BD ( 1) N 5 - H 6 / 95. RY*( 2) B 9 0.58 2.01 0.031 9. BD ( 1) N 5 - H 6 /113. RY*( 2) B 11 1.39 2.01 0.048 9. BD ( 1) N 5 - H 6 /133. BD*( 1) N 1 - B 9 2.11 1.15 0.044 9. BD ( 1) N 5 - H 6 /136. BD*( 1) N 3 - B 11 1.71 1.15 0.040 9. BD ( 1) N 5 - H 6 /137. BD*( 2) N 3 - B 11 5.40 0.66 0.055 9. BD ( 1) N 5 - H 6 /139. BD*( 1) N 5 - B 9 1.19 1.15 0.033 9. BD ( 1) N 5 - H 6 /140. BD*( 2) N 5 - B 9 1.28 0.66 0.027 9. BD ( 1) N 5 - H 6 /141. BD*( 1) N 5 - B 11 0.92 1.15 0.029 9. BD ( 1) N 5 - H 6 /143. BD*( 1) B 9 - H 10 0.76 1.05 0.025 9. BD ( 1) N 5 - H 6 /144. BD*( 1) B 11 - H 12 0.85 1.05 0.027 10. BD ( 1) N 5 - B 9 / 94. RY*( 1) B 9 0.51 1.77 0.027 10. BD ( 1) N 5 - B 9 /112. RY*( 1) B 11 2.71 1.77 0.062 10. BD ( 1) N 5 - B 9 /130. BD*( 1) N 1 - H 2 0.77 1.13 0.026 10. BD ( 1) N 5 - B 9 /136. BD*( 1) N 3 - B 11 0.68 1.25 0.026 10. BD ( 1) N 5 - B 9 /137. BD*( 2) N 3 - B 11 0.92 0.77 0.025 10. BD ( 1) N 5 - B 9 /138. BD*( 1) N 5 - H 6 1.86 1.13 0.041 10. BD ( 1) N 5 - B 9 /141. BD*( 1) N 5 - B 11 4.25 1.25 0.065 10. BD ( 1) N 5 - B 9 /144. BD*( 1) B 11 - H 12 1.53 1.15 0.038 11. BD ( 2) N 5 - B 9 / 71. RY*( 1) H 6 2.75 1.77 0.065 11. BD ( 2) N 5 - B 9 /112. RY*( 1) B 11 1.43 1.35 0.041 11. BD ( 2) N 5 - B 9 /136. BD*( 1) N 3 - B 11 1.76 0.84 0.036 11. BD ( 2) N 5 - B 9 /137. BD*( 2) N 3 - B 11 28.25 0.35 0.089 11. BD ( 2) N 5 - B 9 /138. BD*( 1) N 5 - H 6 5.49 0.72 0.058 11. BD ( 2) N 5 - B 9 /140. BD*( 2) N 5 - B 9 1.21 0.35 0.018 12. BD ( 1) N 5 - B 11 / 94. RY*( 1) B 9 2.30 1.77 0.057 12. BD ( 1) N 5 - B 11 /112. RY*( 1) B 11 0.62 1.77 0.030 12. BD ( 1) N 5 - B 11 /133. BD*( 1) N 1 - B 9 0.64 1.25 0.025 12. BD ( 1) N 5 - B 11 /134. BD*( 1) N 3 - H 4 0.89 1.13 0.028 12. BD ( 1) N 5 - B 11 /137. BD*( 2) N 3 - B 11 2.00 0.77 0.036 12. BD ( 1) N 5 - B 11 /138. BD*( 1) N 5 - H 6 1.72 1.13 0.039 12. BD ( 1) N 5 - B 11 /139. BD*( 1) N 5 - B 9 4.36 1.25 0.066 12. BD ( 1) N 5 - B 11 /143. BD*( 1) B 9 - H 10 1.62 1.15 0.039 13. BD ( 1) B 7 - H 8 / 22. RY*( 1) N 1 0.58 1.45 0.026 13. BD ( 1) B 7 - H 8 /132. BD*( 2) N 1 - B 7 1.94 0.46 0.028 13. BD ( 1) B 7 - H 8 /133. BD*( 1) N 1 - B 9 4.23 0.94 0.056 13. BD ( 1) B 7 - H 8 /136. BD*( 1) N 3 - B 11 4.41 0.94 0.058 14. BD ( 1) B 9 - H 10 / 58. RY*( 1) N 5 0.58 1.45 0.026 14. BD ( 1) B 9 - H 10 /131. BD*( 1) N 1 - B 7 4.41 0.94 0.058 14. BD ( 1) B 9 - H 10 /140. BD*( 2) N 5 - B 9 1.94 0.46 0.028 14. BD ( 1) B 9 - H 10 /141. BD*( 1) N 5 - B 11 4.24 0.94 0.056 15. BD ( 1) B 11 - H 12 / 40. RY*( 1) N 3 0.58 1.45 0.026 15. BD ( 1) B 11 - H 12 /135. BD*( 1) N 3 - B 7 4.24 0.94 0.056 15. BD ( 1) B 11 - H 12 /137. BD*( 2) N 3 - B 11 1.95 0.46 0.028 15. BD ( 1) B 11 - H 12 /139. BD*( 1) N 5 - B 9 4.41 0.94 0.058 16. CR ( 1) N 1 / 38. RY*( 4) H 2 0.79 16.17 0.101 16. CR ( 1) N 1 / 76. RY*( 1) B 7 2.71 15.12 0.181 16. CR ( 1) N 1 / 94. RY*( 1) B 9 2.18 15.12 0.162 16. CR ( 1) N 1 / 95. RY*( 2) B 9 0.62 15.47 0.087 16. CR ( 1) N 1 /131. BD*( 1) N 1 - B 7 0.55 14.61 0.081 16. CR ( 1) N 1 /132. BD*( 2) N 1 - B 7 0.66 14.12 0.090 16. CR ( 1) N 1 /140. BD*( 2) N 5 - B 9 0.76 14.12 0.097 17. CR ( 1) N 3 / 56. RY*( 4) H 4 0.79 16.17 0.101 17. CR ( 1) N 3 / 76. RY*( 1) B 7 2.18 15.12 0.162 17. CR ( 1) N 3 / 77. RY*( 2) B 7 0.62 15.47 0.087 17. CR ( 1) N 3 /112. RY*( 1) B 11 2.72 15.12 0.181 17. CR ( 1) N 3 /132. BD*( 2) N 1 - B 7 0.76 14.12 0.096 17. CR ( 1) N 3 /136. BD*( 1) N 3 - B 11 0.56 14.61 0.081 17. CR ( 1) N 3 /137. BD*( 2) N 3 - B 11 0.65 14.12 0.089 18. CR ( 1) N 5 / 74. RY*( 4) H 6 0.79 16.17 0.101 18. CR ( 1) N 5 / 94. RY*( 1) B 9 2.72 15.12 0.181 18. CR ( 1) N 5 /112. RY*( 1) B 11 2.18 15.12 0.162 18. CR ( 1) N 5 /113. RY*( 2) B 11 0.62 15.47 0.087 18. CR ( 1) N 5 /137. BD*( 2) N 3 - B 11 0.76 14.12 0.097 18. CR ( 1) N 5 /139. BD*( 1) N 5 - B 9 0.56 14.61 0.081 18. CR ( 1) N 5 /140. BD*( 2) N 5 - B 9 0.65 14.12 0.089 19. CR ( 1) B 7 /133. BD*( 1) N 1 - B 9 2.10 7.18 0.110 19. CR ( 1) B 7 /136. BD*( 1) N 3 - B 11 2.11 7.18 0.111 20. CR ( 1) B 9 /131. BD*( 1) N 1 - B 7 2.11 7.18 0.111 20. CR ( 1) B 9 /141. BD*( 1) N 5 - B 11 2.11 7.18 0.110 21. CR ( 1) B 11 /135. BD*( 1) N 3 - B 7 2.11 7.18 0.110 21. CR ( 1) B 11 /139. BD*( 1) N 5 - B 9 2.11 7.18 0.110 132. BD*( 2) N 1 - B 7 / 76. RY*( 1) B 7 0.79 1.00 0.086 132. BD*( 2) N 1 - B 7 /130. BD*( 1) N 1 - H 2 0.68 0.36 0.047 132. BD*( 2) N 1 - B 7 /142. BD*( 1) B 7 - H 8 1.04 0.38 0.060 137. BD*( 2) N 3 - B 11 /112. RY*( 1) B 11 0.79 1.00 0.086 137. BD*( 2) N 3 - B 11 /134. BD*( 1) N 3 - H 4 0.68 0.36 0.047 137. BD*( 2) N 3 - B 11 /144. BD*( 1) B 11 - H 12 1.04 0.38 0.061 140. BD*( 2) N 5 - B 9 / 94. RY*( 1) B 9 0.79 1.00 0.086 140. BD*( 2) N 5 - B 9 /138. BD*( 1) N 5 - H 6 0.68 0.36 0.047 140. BD*( 2) N 5 - B 9 /143. BD*( 1) B 9 - H 10 1.04 0.38 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) N 1 - H 2 1.96502 -0.61506 140(v),135(v),139(v),76(v) 95(v),132(g),131(g),133(g) 143(v),142(v),77(v) 2. BD ( 1) N 1 - B 7 1.98426 -0.72017 133(g),94(v),130(g),143(v) 140(v),134(v),139(v),76(g) 3. BD ( 2) N 1 - B 7 1.83952 -0.30274 140(v),130(g),35(v),139(v) 94(v),132(g) 4. BD ( 1) N 1 - B 9 1.98036 -0.71966 131(g),76(v),140(g),130(g) 142(v),138(v),135(v),94(g) 5. BD ( 1) N 3 - H 4 1.96498 -0.61507 132(v),141(v),131(v),112(v) 77(v),137(g),136(g),135(g) 142(v),144(v),113(v) 6. BD ( 1) N 3 - B 7 1.98035 -0.71955 136(g),112(v),132(g),134(g) 144(v),130(v),141(v),76(g) 7. BD ( 1) N 3 - B 11 1.98424 -0.72037 135(g),76(v),134(g),142(v) 132(v),138(v),131(v),112(g) 8. BD ( 2) N 3 - B 11 1.83960 -0.30280 132(v),134(g),53(v),131(v) 76(v),137(g) 9. BD ( 1) N 5 - H 6 1.96500 -0.61505 137(v),133(v),136(v),94(v) 113(v),140(g),139(g),141(g) 144(v),143(v),95(v) 10. BD ( 1) N 5 - B 9 1.98423 -0.72031 141(g),112(v),138(g),144(v) 137(v),130(v),136(v),94(g) 11. BD ( 2) N 5 - B 9 1.83969 -0.30279 137(v),138(g),71(v),136(v) 112(v),140(g) 12. BD ( 1) N 5 - B 11 1.98033 -0.71955 139(g),94(v),137(g),138(g) 143(v),134(v),133(v),112(g) 13. BD ( 1) B 7 - H 8 1.97682 -0.40759 136(v),133(v),132(g),22(v) 14. BD ( 1) B 9 - H 10 1.97680 -0.40752 131(v),141(v),140(g),58(v) 15. BD ( 1) B 11 - H 12 1.97676 -0.40753 139(v),135(v),137(g),40(v) 16. CR ( 1) N 1 1.99925 -14.07143 76(v),94(v),140(v),38(v) 132(g),95(v),131(g) 17. CR ( 1) N 3 1.99925 -14.07139 112(v),76(v),132(v),56(v) 137(g),77(v),136(g) 18. CR ( 1) N 5 1.99925 -14.07138 94(v),112(v),137(v),74(v) 140(g),113(v),139(g) 19. CR ( 1) B 7 1.99921 -6.64175 136(v),133(v) 20. CR ( 1) B 9 1.99921 -6.64161 131(v),141(v) 21. CR ( 1) B 11 1.99921 -6.64169 139(v),135(v) 22. RY*( 1) N 1 0.00233 1.04727 23. RY*( 2) N 1 0.00038 1.32264 24. RY*( 3) N 1 0.00012 1.83471 25. RY*( 4) N 1 0.00009 1.73072 26. RY*( 5) N 1 0.00009 2.51007 27. RY*( 6) N 1 0.00004 3.81987 28. RY*( 7) N 1 0.00004 2.51555 29. RY*( 8) N 1 0.00000 3.92950 30. RY*( 9) N 1 0.00000 4.00020 31. RY*( 10) N 1 0.00001 1.91036 32. RY*( 11) N 1 0.00001 2.79675 33. RY*( 12) N 1 0.00000 35.08696 34. RY*( 13) N 1 0.00001 2.55074 35. RY*( 1) H 2 0.00150 1.47042 36. RY*( 2) H 2 0.00060 0.91666 37. RY*( 3) H 2 0.00056 1.77066 38. RY*( 4) H 2 0.00015 2.10345 39. RY*( 5) H 2 0.00002 2.49016 40. RY*( 1) N 3 0.00233 1.04693 41. RY*( 2) N 3 0.00038 1.32319 42. RY*( 3) N 3 0.00012 1.83554 43. RY*( 4) N 3 0.00009 1.42475 44. RY*( 5) N 3 0.00009 2.81314 45. RY*( 6) N 3 0.00004 2.57386 46. RY*( 7) N 3 0.00004 3.75925 47. RY*( 8) N 3 0.00000 3.89487 48. RY*( 9) N 3 0.00001 2.06578 49. RY*( 10) N 3 0.00001 2.60722 50. RY*( 11) N 3 0.00000 4.07822 51. RY*( 12) N 3 0.00000 35.08831 52. RY*( 13) N 3 0.00001 2.54498 53. RY*( 1) H 4 0.00151 1.47062 54. RY*( 2) H 4 0.00059 0.91666 55. RY*( 3) H 4 0.00056 1.77076 56. RY*( 4) H 4 0.00015 2.10347 57. RY*( 5) H 4 0.00002 2.49001 58. RY*( 1) N 5 0.00233 1.04717 59. RY*( 2) N 5 0.00038 1.32301 60. RY*( 3) N 5 0.00012 1.83558 61. RY*( 4) N 5 0.00009 1.92749 62. RY*( 5) N 5 0.00009 2.31163 63. RY*( 6) N 5 0.00004 3.81830 64. RY*( 7) N 5 0.00004 2.51603 65. RY*( 8) N 5 0.00000 3.92945 66. RY*( 9) N 5 0.00000 3.97958 67. RY*( 10) N 5 0.00001 2.80354 68. RY*( 11) N 5 0.00001 1.92865 69. RY*( 12) N 5 0.00000 35.08608 70. RY*( 13) N 5 0.00001 2.54969 71. RY*( 1) H 6 0.00150 1.47062 72. RY*( 2) H 6 0.00060 0.91668 73. RY*( 3) H 6 0.00056 1.77069 74. RY*( 4) H 6 0.00015 2.10346 75. RY*( 5) H 6 0.00002 2.49012 76. RY*( 1) B 7 0.01043 1.05108 77. RY*( 2) B 7 0.00337 1.39453 78. RY*( 3) B 7 0.00118 1.20564 79. RY*( 4) B 7 0.00034 2.93325 80. RY*( 5) B 7 0.00027 2.29275 81. RY*( 6) B 7 0.00025 1.22696 82. RY*( 7) B 7 0.00018 1.70179 83. RY*( 8) B 7 0.00002 1.48385 84. RY*( 9) B 7 0.00002 1.52609 85. RY*( 10) B 7 0.00000 9.94787 86. RY*( 11) B 7 0.00000 1.34430 87. RY*( 12) B 7 0.00000 1.58689 88. RY*( 13) B 7 0.00001 1.44596 89. RY*( 1) H 8 0.00056 0.56931 90. RY*( 2) H 8 0.00008 1.95333 91. RY*( 3) H 8 0.00004 1.88074 92. RY*( 4) H 8 0.00003 2.37673 93. RY*( 5) H 8 0.00001 1.58933 94. RY*( 1) B 9 0.01043 1.05139 95. RY*( 2) B 9 0.00337 1.39469 96. RY*( 3) B 9 0.00118 1.20577 97. RY*( 4) B 9 0.00034 2.93275 98. RY*( 5) B 9 0.00027 2.28681 99. RY*( 6) B 9 0.00025 1.23439 100. RY*( 7) B 9 0.00018 1.69905 101. RY*( 8) B 9 0.00003 1.21018 102. RY*( 9) B 9 0.00001 1.31663 103. RY*( 10) B 9 0.00000 1.57706 104. RY*( 11) B 9 0.00000 10.44948 105. RY*( 12) B 9 0.00000 1.34849 106. RY*( 13) B 9 0.00001 1.43460 107. RY*( 1) H 10 0.00056 0.56965 108. RY*( 2) H 10 0.00008 1.95344 109. RY*( 3) H 10 0.00004 2.20155 110. RY*( 4) H 10 0.00004 2.05565 111. RY*( 5) H 10 0.00001 1.58938 112. RY*( 1) B 11 0.01043 1.05107 113. RY*( 2) B 11 0.00337 1.39448 114. RY*( 3) B 11 0.00118 1.20564 115. RY*( 4) B 11 0.00034 2.93585 116. RY*( 5) B 11 0.00027 2.28458 117. RY*( 6) B 11 0.00025 1.23546 118. RY*( 7) B 11 0.00018 1.69963 119. RY*( 8) B 11 0.00003 1.21064 120. RY*( 9) B 11 0.00000 1.73076 121. RY*( 10) B 11 0.00000 10.36615 122. RY*( 11) B 11 0.00000 1.34935 123. RY*( 12) B 11 0.00001 1.23830 124. RY*( 13) B 11 0.00001 1.43915 125. RY*( 1) H 12 0.00056 0.56957 126. RY*( 2) H 12 0.00008 1.95329 127. RY*( 3) H 12 0.00003 2.38782 128. RY*( 4) H 12 0.00004 1.86954 129. RY*( 5) H 12 0.00001 1.58939 130. BD*( 1) N 1 - H 2 0.01759 0.41232 131. BD*( 1) N 1 - B 7 0.02197 0.53430 132. BD*( 2) N 1 - B 7 0.16132 0.04952 140(v),137(v),142(g),76(g) 130(g) 133. BD*( 1) N 1 - B 9 0.01900 0.53363 134. BD*( 1) N 3 - H 4 0.01761 0.41224 135. BD*( 1) N 3 - B 7 0.01901 0.53346 136. BD*( 1) N 3 - B 11 0.02198 0.53468 137. BD*( 2) N 3 - B 11 0.16133 0.04964 140(v),132(v),144(g),112(g) 134(g) 138. BD*( 1) N 5 - H 6 0.01760 0.41229 139. BD*( 1) N 5 - B 9 0.02198 0.53466 140. BD*( 2) N 5 - B 9 0.16141 0.04963 137(v),132(v),143(g),94(g) 138(g) 141. BD*( 1) N 5 - B 11 0.01901 0.53347 142. BD*( 1) B 7 - H 8 0.01287 0.43386 143. BD*( 1) B 9 - H 10 0.01289 0.43391 144. BD*( 1) B 11 - H 12 0.01289 0.43386 ------------------------------- Total Lewis 41.23336 ( 98.1747%) Valence non-Lewis 0.69847 ( 1.6630%) Rydberg non-Lewis 0.06818 ( 0.1623%) ------------------------------- 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 --- -384.0851 -382.5461 -221.1246 -205.3889 -178.3660 -177.7271 Low frequencies --- -0.0004 0.0007 0.0009 ****** 3 imaginary frequencies (negative Signs) ****** 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 -- -374.4619 -373.1043 -221.0832 Red. masses -- 1.1672 1.1692 1.1748 Frc consts -- 0.0964 0.0959 0.0338 IR Inten -- 182.4917 180.8914 20.7378 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 0.00 -0.06 0.01 0.00 -0.04 0.01 0.02 2 1 -0.11 0.09 -0.11 0.57 -0.12 0.52 0.40 -0.09 0.38 3 7 0.04 0.04 0.00 -0.01 -0.02 0.00 0.03 0.03 0.02 4 1 -0.40 -0.40 0.49 0.08 0.17 -0.16 -0.29 -0.31 0.39 5 7 -0.02 0.04 0.00 -0.01 0.04 0.00 0.01 -0.04 0.02 6 1 0.17 -0.42 -0.40 0.07 -0.39 -0.35 -0.12 0.40 0.38 7 5 0.00 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.05 8 1 -0.04 -0.02 -0.10 0.05 0.01 -0.09 0.00 0.00 -0.06 9 5 -0.01 -0.01 0.07 0.00 0.00 -0.02 0.00 0.00 -0.05 10 1 0.01 -0.02 0.13 0.05 -0.04 -0.04 0.00 0.00 -0.06 11 5 0.00 0.00 -0.02 0.01 0.00 0.08 0.00 0.00 -0.05 12 1 -0.02 -0.06 -0.03 0.00 -0.01 0.13 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 52.4228 58.6253 373.7150 Red. masses -- 2.5677 2.5640 1.5408 Frc consts -- 0.0042 0.0052 0.1268 IR Inten -- 81.7186 81.6028 1.4530 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 -0.01 0.21 -0.03 0.01 -0.11 -0.02 0.01 -0.10 2 1 -0.25 0.02 -0.04 0.12 -0.11 0.02 0.14 -0.03 0.04 3 7 0.03 0.03 -0.20 0.02 0.02 -0.13 0.02 0.02 -0.10 4 1 -0.20 -0.15 0.04 -0.04 -0.16 0.02 -0.10 -0.11 0.04 5 7 0.00 0.00 -0.01 -0.02 0.05 0.24 0.01 -0.02 -0.10 6 1 -0.09 -0.01 0.00 0.08 -0.27 -0.04 -0.04 0.14 0.05 7 5 0.00 0.00 0.00 0.01 -0.03 0.16 0.00 -0.02 0.07 8 1 -0.03 -0.01 -0.02 0.01 -0.03 0.70 0.01 -0.03 0.54 9 5 -0.02 -0.02 -0.14 -0.01 -0.01 -0.08 0.01 0.01 0.07 10 1 -0.03 -0.01 -0.59 0.01 -0.03 -0.37 0.02 0.02 0.54 11 5 -0.02 0.00 0.14 0.01 -0.01 -0.07 -0.02 0.00 0.07 12 1 -0.03 -0.01 0.62 0.01 -0.03 -0.33 -0.03 0.01 0.54 7 8 9 A A A Frequencies -- 520.0956 520.2487 818.4994 Red. masses -- 5.0323 5.0424 1.4241 Frc consts -- 0.8020 0.8041 0.5621 IR Inten -- 2.0069 1.9801 12.1931 Atom AN X Y Z X Y Z X Y Z 1 7 0.30 -0.04 -0.05 0.02 -0.15 -0.01 -0.05 0.02 -0.04 2 1 0.45 -0.14 0.10 0.12 0.20 0.01 0.05 0.15 0.01 3 7 -0.03 0.17 0.02 0.23 0.17 0.05 -0.01 -0.05 0.03 4 1 0.27 -0.02 -0.03 0.24 0.38 -0.09 0.22 -0.19 -0.01 5 7 -0.05 -0.22 0.03 -0.16 0.20 -0.04 0.03 0.02 0.01 6 1 0.25 -0.23 -0.06 0.03 0.39 0.07 0.43 0.13 0.00 7 5 0.02 0.22 0.01 0.14 -0.22 -0.01 0.01 0.01 0.02 8 1 -0.22 0.15 0.00 -0.06 -0.28 0.00 0.06 0.03 -0.11 9 5 0.00 -0.16 0.00 -0.24 -0.20 0.01 -0.01 -0.02 0.10 10 1 -0.22 0.05 0.00 -0.15 -0.27 0.00 0.00 -0.06 -0.50 11 5 -0.32 0.05 -0.01 -0.03 0.12 0.00 -0.03 0.01 -0.13 12 1 -0.30 0.10 0.00 -0.10 -0.19 0.00 -0.04 0.03 0.62 10 11 12 A A A Frequencies -- 818.6663 833.7209 962.5102 Red. masses -- 1.4235 3.6640 3.0231 Frc consts -- 0.5621 1.5005 1.6501 IR Inten -- 12.2038 55.4321 45.7069 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.03 -0.02 0.20 -0.05 0.07 -0.11 0.03 0.09 2 1 -0.09 -0.42 0.01 0.14 -0.04 0.01 -0.29 0.07 -0.08 3 7 0.04 0.01 -0.03 -0.14 -0.15 0.07 0.08 0.08 0.09 4 1 0.25 -0.24 0.01 -0.10 -0.11 0.02 0.20 0.22 -0.08 5 7 -0.02 0.05 0.04 -0.06 0.20 0.07 0.03 -0.11 0.09 6 1 -0.07 -0.03 -0.02 -0.05 0.13 0.01 0.09 -0.28 -0.08 7 5 -0.01 0.03 0.14 -0.02 0.08 -0.14 0.04 -0.13 -0.15 8 1 -0.02 0.04 -0.65 -0.02 0.06 0.48 0.05 -0.15 0.39 9 5 0.02 0.01 -0.09 -0.05 -0.06 -0.14 0.09 0.10 -0.15 10 1 0.06 -0.01 0.41 -0.04 -0.04 0.50 0.11 0.11 0.39 11 5 -0.01 -0.01 -0.05 0.08 -0.02 -0.14 -0.13 0.03 -0.14 12 1 -0.03 -0.05 0.23 0.06 -0.02 0.48 -0.15 0.03 0.39 13 14 15 A A A Frequencies -- 983.1524 1004.1955 1004.7372 Red. masses -- 1.0090 1.3990 1.3954 Frc consts -- 0.5746 0.8312 0.8299 IR Inten -- 0.0016 10.6842 10.8056 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.03 0.03 0.01 -0.05 -0.01 0.02 2 1 -0.10 -0.43 0.00 -0.03 0.18 -0.02 -0.13 -0.08 -0.03 3 7 0.00 0.00 0.00 -0.04 -0.04 -0.02 0.02 -0.02 0.00 4 1 -0.32 0.30 0.00 -0.08 -0.10 0.04 0.16 -0.14 0.00 5 7 0.00 0.00 0.00 0.03 -0.02 0.01 0.00 0.05 -0.02 6 1 0.42 0.13 0.00 0.20 0.00 -0.02 0.05 0.14 0.03 7 5 -0.01 0.00 0.00 0.08 -0.02 0.03 0.00 0.10 -0.05 8 1 0.35 0.11 0.00 0.64 0.15 -0.10 0.27 0.18 0.20 9 5 0.01 0.00 0.00 -0.07 -0.08 -0.06 0.06 -0.04 0.00 10 1 -0.27 0.25 0.00 -0.04 -0.10 0.22 0.54 -0.49 -0.02 11 5 0.00 0.00 0.00 -0.04 0.07 0.03 -0.09 -0.02 0.05 12 1 -0.09 -0.37 0.00 0.08 0.59 -0.12 -0.17 -0.37 -0.18 16 17 18 A A A Frequencies -- 1014.4497 1078.2828 1078.8928 Red. masses -- 5.0283 1.2505 1.2509 Frc consts -- 3.0488 0.8566 0.8579 IR Inten -- 6.9918 3.3485 3.3434 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 -0.03 -0.03 0.00 0.05 0.01 -0.03 -0.02 0.02 2 1 0.22 -0.05 0.02 0.12 0.56 0.01 -0.09 -0.24 0.01 3 7 -0.11 -0.12 -0.03 -0.03 -0.02 -0.02 0.04 -0.04 0.00 4 1 -0.16 -0.17 0.02 -0.07 0.02 -0.01 0.46 -0.43 0.00 5 7 -0.05 0.15 -0.03 0.05 -0.01 0.01 0.02 0.04 -0.01 6 1 -0.06 0.22 0.02 0.49 0.13 0.01 0.35 0.13 -0.01 7 5 0.09 -0.30 0.05 -0.01 -0.02 0.06 -0.02 0.01 -0.08 8 1 0.11 -0.31 -0.22 -0.34 -0.11 -0.15 -0.25 -0.07 0.20 9 5 0.21 0.23 0.05 -0.01 -0.02 -0.10 -0.02 0.01 -0.01 10 1 0.22 0.24 -0.21 0.03 -0.04 0.25 -0.32 0.29 0.03 11 5 -0.30 0.07 0.05 -0.01 -0.02 0.04 -0.02 0.01 0.09 12 1 -0.32 0.09 -0.22 -0.09 -0.39 -0.10 0.03 0.17 -0.23 19 20 21 A A A Frequencies -- 1210.5479 1383.0200 1383.7204 Red. masses -- 1.2136 2.5282 2.5334 Frc consts -- 1.0478 2.8492 2.8579 IR Inten -- 0.0007 9.3288 9.4020 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.04 0.00 -0.01 0.16 0.00 -0.10 -0.06 0.00 2 1 -0.08 -0.36 0.00 -0.15 -0.47 0.00 -0.01 0.28 0.01 3 7 0.03 -0.03 0.00 -0.07 -0.07 0.00 0.12 -0.12 0.00 4 1 -0.28 0.26 0.00 -0.05 -0.07 -0.01 -0.41 0.38 0.00 5 7 -0.04 -0.01 0.00 0.15 0.00 0.00 0.06 0.10 0.00 6 1 0.36 0.11 0.00 -0.44 -0.18 0.00 -0.30 -0.01 -0.01 7 5 0.06 0.02 0.00 0.16 -0.03 -0.02 0.05 0.15 0.03 8 1 -0.41 -0.13 0.00 -0.36 -0.21 0.00 -0.28 0.07 0.00 9 5 -0.05 0.05 0.00 -0.11 -0.11 0.03 0.12 -0.12 0.00 10 1 0.32 -0.29 0.00 -0.11 -0.14 0.00 -0.35 0.32 0.00 11 5 -0.01 -0.07 0.00 -0.04 0.16 -0.02 -0.15 -0.05 -0.03 12 1 0.10 0.42 0.00 -0.18 -0.39 0.00 -0.10 0.25 0.00 22 23 24 A A A Frequencies -- 1449.0937 1572.6409 1574.1184 Red. masses -- 11.3102 7.8024 7.8124 Frc consts -- 13.9930 11.3693 11.4054 IR Inten -- 0.0080 527.4710 527.4697 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 -0.35 0.00 0.16 0.21 -0.02 -0.05 0.27 0.02 2 1 0.02 0.06 0.00 0.10 -0.20 0.02 -0.18 -0.14 -0.01 3 7 -0.27 0.25 0.00 0.17 0.05 0.03 -0.22 0.26 0.01 4 1 0.06 -0.06 0.00 0.08 0.19 -0.02 0.21 -0.13 -0.01 5 7 0.34 0.10 0.00 0.31 0.14 -0.01 -0.13 0.12 -0.03 6 1 -0.05 -0.02 0.00 -0.25 -0.02 0.00 0.00 0.20 0.02 7 5 0.40 0.12 0.00 -0.43 -0.18 -0.01 0.17 -0.12 -0.03 8 1 0.15 0.04 0.00 0.34 0.06 0.00 -0.04 -0.18 -0.02 9 5 -0.31 0.29 0.00 -0.20 -0.03 0.03 0.31 -0.35 0.01 10 1 -0.10 0.10 0.00 -0.04 -0.18 0.02 -0.28 0.20 0.00 11 5 -0.09 -0.41 0.00 -0.19 -0.31 -0.02 0.04 -0.36 0.02 12 1 -0.03 -0.16 0.00 -0.06 0.27 -0.01 0.17 0.22 0.01 25 26 27 A A A Frequencies -- 2682.3912 2682.5425 2696.5898 Red. masses -- 1.0944 1.0944 1.0997 Frc consts -- 4.6393 4.6399 4.7113 IR Inten -- 331.3795 331.4400 0.0211 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 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 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.01 -0.05 0.00 0.02 -0.05 0.00 -0.02 0.05 0.00 8 1 -0.17 0.55 0.01 -0.17 0.55 0.01 0.17 -0.55 -0.01 9 5 0.01 0.02 0.00 -0.05 -0.05 0.00 -0.04 -0.04 0.00 10 1 -0.14 -0.15 0.00 0.53 0.57 -0.02 0.40 0.42 -0.01 11 5 0.07 -0.02 0.00 -0.02 0.01 0.00 0.05 -0.01 0.00 12 1 -0.77 0.18 -0.02 0.21 -0.05 0.00 -0.56 0.13 -0.01 28 29 30 A A A Frequencies -- 3727.4942 3728.0544 3728.3655 Red. masses -- 1.0700 1.0698 1.0711 Frc consts -- 8.7592 8.7600 8.7724 IR Inten -- 26.9925 19.6563 60.0659 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.59 0.14 0.76 -0.02 0.01 0.03 -0.13 0.03 0.16 3 7 0.00 0.00 0.01 0.02 0.02 0.04 -0.02 -0.02 -0.04 4 1 -0.05 -0.06 -0.10 -0.29 -0.31 -0.53 0.31 0.33 0.56 5 7 0.00 -0.01 0.01 -0.01 0.03 -0.04 -0.01 0.03 -0.04 6 1 -0.03 0.10 -0.13 0.13 -0.44 0.57 0.12 -0.39 0.51 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 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 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 -- 324.45400 324.47364 635.07148 X 0.99285 -0.11939 -0.00034 Y 0.11939 0.99285 -0.00053 Z 0.00040 0.00048 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26695 0.26694 0.13638 Rotational constants (GHZ): 5.56239 5.56206 2.84179 3 imaginary frequencies ignored. Zero-point vibrational energy 232917.7 (Joules/Mol) 55.66866 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.42 84.35 537.69 748.30 748.52 (Kelvin) 1177.64 1177.88 1199.54 1384.84 1414.54 1444.81 1445.59 1459.57 1551.41 1552.28 1741.71 1989.85 1990.86 2084.92 2262.68 2264.80 3859.36 3859.58 3879.79 5363.03 5363.83 5364.28 Zero-point correction= 0.088714 (Hartree/Particle) Thermal correction to Energy= 0.094452 Thermal correction to Enthalpy= 0.095397 Thermal correction to Gibbs Free Energy= 0.058525 Sum of electronic and zero-point Energies= -242.546599 Sum of electronic and thermal Energies= -242.540861 Sum of electronic and thermal Enthalpies= -242.539917 Sum of electronic and thermal Free Energies= -242.576788 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.270 18.836 77.603 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.706 Vibrational 57.492 12.875 12.804 Vibration 1 0.596 1.977 4.724 Vibration 2 0.596 1.974 4.503 Vibration 3 0.745 1.526 1.065 Vibration 4 0.875 1.205 0.610 Vibration 5 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.120378D-26 -26.919455 -61.984335 Total V=0 0.768966D+14 13.885907 31.973483 Vib (Bot) 0.453172D-39 -39.343737 -90.592303 Vib (Bot) 1 0.394243D+01 0.595764 1.371798 Vib (Bot) 2 0.352297D+01 0.546909 1.259305 Vib (Bot) 3 0.485921D+00 -0.313434 -0.721709 Vib (Bot) 4 0.310327D+00 -0.508180 -1.170129 Vib (Bot) 5 0.310192D+00 -0.508369 -1.170563 Vib (V=0) 0.289484D+02 1.461625 3.365515 Vib (V=0) 1 0.447401D+01 0.650697 1.498286 Vib (V=0) 2 0.405828D+01 0.608342 1.400759 Vib (V=0) 3 0.119722D+01 0.078175 0.180004 Vib (V=0) 4 0.108848D+01 0.036818 0.084778 Vib (V=0) 5 0.108840D+01 0.036790 0.084712 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.925601D+05 4.966424 11.435614 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.017912533 0.004586051 0.003175103 2 1 -0.037501350 0.008573870 -0.006305632 3 7 0.012839034 0.013342381 0.003182124 4 1 0.026273618 0.028260771 -0.006261040 5 7 0.005241656 -0.017813843 0.003175888 6 1 0.011365589 -0.036759765 -0.006302761 7 5 -0.009097382 0.028469147 -0.007238212 8 1 -0.002770087 0.008771705 0.010355609 9 5 -0.020428197 -0.022075591 -0.007271928 10 1 -0.006241565 -0.006783278 0.010354447 11 5 0.029244156 -0.006538925 -0.007221977 12 1 0.008987060 -0.002032525 0.010358377 ------------------------------------------------------------------- Cartesian Forces: Max 0.037501350 RMS 0.015861704 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 --- -0.00650 -0.00647 -0.00230 0.00052 0.00059 Eigenvalues --- 0.00921 0.03335 0.03339 0.03678 0.04836 Eigenvalues --- 0.04841 0.08799 0.08814 0.14443 0.14850 Eigenvalues --- 0.16837 0.16870 0.21323 0.29329 0.37643 Eigenvalues --- 0.37652 0.70539 0.70610 0.75356 0.97603 Eigenvalues --- 1.01804 1.01864 1.05098 1.18000 1.18201 Eigenvalue 1 is -6.50D-03 should be greater than 0.000000 Eigenvector: Z4 Y6 Z6 X4 Y4 1 0.44260 -0.39805 -0.39740 -0.37187 -0.32468 Z10 Z8 X6 Z9 Y2 1 0.25466 -0.21834 0.20562 0.14769 0.14417 Eigenvalue 2 is -6.47D-03 should be greater than 0.000000 Eigenvector: X2 Z2 Y6 Z6 Z12 1 0.52718 0.48862 -0.33538 -0.29077 0.27792 Y4 Z4 Z8 Z11 Z10 1 0.23765 -0.19086 -0.16881 0.15776 -0.10970 Eigenvalue 3 is -2.30D-03 should be greater than 0.000000 Eigenvector: X2 Y6 Z4 Z2 Z6 1 0.41436 0.40399 0.36671 0.35498 0.35480 Y4 X4 X6 Z12 Z8 1 -0.32004 -0.29668 -0.12245 -0.10537 -0.10246 Quadratic step=2.400D+01 exceeds max=3.000D-01 adjusted using Lamda=-2.143D-01. Angle between NR and scaled steps= 31.22 degrees. Angle between quadratic step and forces= 25.80 degrees. Linear search not attempted -- first point. TrRot= -0.000022 -0.000012 0.003702 -0.000008 -0.000005 -0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.57011 -0.01791 0.00000 -0.02443 -0.02444 -2.59455 Y1 0.58683 0.00459 0.00000 0.00594 0.00597 0.59280 Z1 -0.11133 0.00318 0.00000 0.01410 0.01779 -0.09354 X2 -3.63521 -0.03750 0.00000 -0.13999 -0.14000 -3.77521 Y2 0.82937 0.00857 0.00000 0.03197 0.03202 0.86138 Z2 1.43069 -0.00631 0.00000 -0.05885 -0.05517 1.37551 X3 1.79344 0.01284 0.00000 0.01722 0.01723 1.81067 Y3 1.93220 0.01334 0.00000 0.01819 0.01815 1.95035 Z3 -0.10816 0.00318 0.00000 0.01419 0.01790 -0.09026 X4 2.53463 0.02627 0.00000 0.09811 0.09813 2.63276 Y4 2.73060 0.02826 0.00000 0.10566 0.10561 2.83621 Z4 1.43595 -0.00626 0.00000 -0.05891 -0.05519 1.38075 X5 0.77673 0.00524 0.00000 0.00722 0.00716 0.78388 Y5 -2.51908 -0.01781 0.00000 -0.02412 -0.02414 -2.54322 Z5 -0.11133 0.00318 0.00000 0.01406 0.01777 -0.09356 X6 1.09759 0.01137 0.00000 0.04247 0.04238 1.13997 Y6 -3.56266 -0.03676 0.00000 -0.13720 -0.13723 -3.69989 Z6 1.43109 -0.00630 0.00000 -0.05884 -0.05513 1.37596 X7 -0.77613 -0.00910 0.00000 -0.01352 -0.01350 -0.78963 Y7 2.51951 0.02847 0.00000 0.04313 0.04313 2.56265 Z7 -0.10907 -0.00724 0.00000 -0.00679 -0.00309 -0.11215 X8 -1.43206 -0.00277 0.00000 -0.01243 -0.01238 -1.44444 Y8 4.65074 0.00877 0.00000 0.03933 0.03934 4.69007 Z8 -0.10791 0.01036 0.00000 0.03680 0.04049 -0.06742 X9 -1.79350 -0.02043 0.00000 -0.03089 -0.03094 -1.82444 Y9 -1.93177 -0.02208 0.00000 -0.03325 -0.03323 -1.96500 Z9 -0.11133 -0.00727 0.00000 -0.00693 -0.00324 -0.11457 X10 -3.31094 -0.00624 0.00000 -0.02800 -0.02808 -3.33902 Y10 -3.56570 -0.00678 0.00000 -0.03046 -0.03042 -3.59612 Z10 -0.11133 0.01035 0.00000 0.03668 0.04037 -0.07097 X11 2.56999 0.02924 0.00000 0.04417 0.04414 2.61413 Y11 -0.58727 -0.00654 0.00000 -0.01001 -0.01006 -0.59733 Z11 -0.11004 -0.00722 0.00000 -0.00674 -0.00302 -0.11307 X12 4.74375 0.00899 0.00000 0.04034 0.04030 4.78405 Y12 -1.08436 -0.00203 0.00000 -0.00904 -0.00913 -1.09349 Z12 -0.11054 0.01036 0.00000 0.03680 0.04053 -0.07002 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 20:06:24 2011.