Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69696/Gau-24304.inp -scrdir=/home/scan-user-1/run/69696/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24305. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3661034.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- C6H5BH optimization ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B -0.75191 1.22542 0.10056 H -1.32852 2.23012 0.39151 B -0.75188 -1.22543 0.10059 H -1.32849 -2.23012 0.39157 N -1.42605 0. -0.23702 H -2.43331 0.00002 -0.29491 N 0.65835 1.17634 0.14449 H 1.25064 1.83264 0.63034 N 1.36517 0.00003 -0.26229 H 1.31728 -0.00004 -1.28198 N 0.65837 -1.17633 0.14445 H 1.25049 -1.83278 0.63033 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.751906 1.225424 0.100564 2 1 0 -1.328520 2.230119 0.391506 3 5 0 -0.751885 -1.225430 0.100586 4 1 0 -1.328490 -2.230118 0.391568 5 7 0 -1.426052 -0.000003 -0.237022 6 1 0 -2.433306 0.000019 -0.294909 7 7 0 0.658352 1.176335 0.144493 8 1 0 1.250636 1.832639 0.630339 9 7 0 1.365170 0.000028 -0.262294 10 1 0 1.317280 -0.000035 -1.281977 11 7 0 0.658368 -1.176334 0.144451 12 1 0 1.250487 -1.832777 0.630327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194380 0.000000 3 B 2.450853 3.515389 0.000000 4 H 3.515381 4.460237 1.194380 0.000000 5 N 1.438786 2.319052 1.438802 2.319064 0.000000 6 H 2.117810 2.581678 2.117856 2.581740 1.008916 7 N 1.411796 2.262551 2.785528 3.951267 2.423647 8 H 2.158599 2.620511 3.693577 4.818184 3.357909 9 N 2.472908 3.557629 2.472923 3.557652 2.791336 10 H 2.773932 3.843747 2.773899 3.843712 2.935609 11 N 2.785541 3.951289 1.411789 2.262550 2.423650 12 H 3.693618 4.818239 2.158469 2.620306 3.357858 6 7 8 9 10 6 H 0.000000 7 N 3.336936 0.000000 8 H 4.217346 1.008753 0.000000 9 N 3.798615 1.431351 2.041660 0.000000 10 H 3.878298 1.962868 2.649545 1.020807 0.000000 11 N 3.336958 2.352669 3.104962 1.431376 1.962789 12 H 4.217289 3.105062 3.665416 2.041837 2.649587 11 12 11 N 0.000000 12 H 1.008760 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 5 0 -0.751906 -1.225424 -0.100564 2 1 0 -1.328520 -2.230119 -0.391506 3 5 0 -0.751885 1.225430 -0.100586 4 1 0 -1.328490 2.230118 -0.391568 5 7 0 -1.426052 0.000003 0.237022 6 1 0 -2.433306 -0.000019 0.294909 7 7 0 0.658352 -1.176335 -0.144493 8 1 0 1.250636 -1.832639 -0.630339 9 7 0 1.365170 -0.000028 0.262294 10 1 0 1.317280 0.000035 1.281977 11 7 0 0.658368 1.176334 -0.144451 12 1 0 1.250487 1.832777 -0.630327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3750597 5.1049981 2.7737462 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 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. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7055305608 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 14199219 trying DSYEV. 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) (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) 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=27462286. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.418028958 A.U. after 13 cycles Convg = 0.7005D-08 -V/T = 2.0094 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38109 -14.34254 -14.34253 -14.30892 -6.74231 Alpha occ. eigenvalues -- -6.74230 -0.99921 -0.85137 -0.84649 -0.71247 Alpha occ. eigenvalues -- -0.55875 -0.53265 -0.50446 -0.48416 -0.43829 Alpha occ. eigenvalues -- -0.43577 -0.38707 -0.33007 -0.32093 -0.26982 Alpha occ. eigenvalues -- -0.26677 -0.22637 Alpha virt. eigenvalues -- 0.03484 0.06967 0.09578 0.09876 0.12008 Alpha virt. eigenvalues -- 0.12707 0.17473 0.18027 0.18934 0.25250 Alpha virt. eigenvalues -- 0.27425 0.28077 0.33737 0.35226 0.43325 Alpha virt. eigenvalues -- 0.44002 0.48987 0.50651 0.56305 0.60675 Alpha virt. eigenvalues -- 0.62238 0.63172 0.64456 0.72453 0.73961 Alpha virt. eigenvalues -- 0.77157 0.79657 0.81112 0.84723 0.86235 Alpha virt. eigenvalues -- 0.86454 0.88050 0.88835 0.90647 0.95580 Alpha virt. eigenvalues -- 0.97033 1.00943 1.06892 1.08431 1.13286 Alpha virt. eigenvalues -- 1.16147 1.21997 1.25018 1.27065 1.28788 Alpha virt. eigenvalues -- 1.30773 1.35711 1.37833 1.56171 1.65616 Alpha virt. eigenvalues -- 1.68925 1.71496 1.73671 1.78500 1.85473 Alpha virt. eigenvalues -- 1.88371 1.93332 1.94312 1.98549 1.99453 Alpha virt. eigenvalues -- 2.01831 2.06836 2.14781 2.22553 2.25205 Alpha virt. eigenvalues -- 2.30632 2.32256 2.33863 2.36199 2.38104 Alpha virt. eigenvalues -- 2.40141 2.43533 2.45149 2.52496 2.54142 Alpha virt. eigenvalues -- 2.57741 2.60829 2.64439 2.65292 2.70922 Alpha virt. eigenvalues -- 2.74546 2.85022 2.87763 2.92641 3.00458 Alpha virt. eigenvalues -- 3.09225 3.15718 3.18972 3.35674 3.36683 Alpha virt. eigenvalues -- 3.44332 3.51017 3.62701 3.84996 3.99050 Alpha virt. eigenvalues -- 4.10761 4.18323 4.35978 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.38109 -14.34254 -14.34253 -14.30892 -6.74231 1 1 B 1S -0.00002 0.00001 0.00001 0.00000 0.85712 2 2S -0.00006 0.00010 0.00012 0.00016 0.04878 3 2PX -0.00012 0.00040 0.00022 -0.00017 0.00082 4 2PY -0.00005 0.00004 0.00004 0.00034 0.00168 5 2PZ -0.00002 0.00000 0.00001 0.00010 0.00040 6 3S -0.00005 -0.00057 -0.00036 -0.00047 -0.00753 7 3PX 0.00005 -0.00035 -0.00021 0.00010 0.00237 8 3PY 0.00005 0.00034 0.00018 -0.00026 0.00327 9 3PZ 0.00005 0.00007 0.00003 -0.00014 0.00073 10 4XX -0.00010 0.00036 0.00017 0.00004 -0.00753 11 4YY -0.00006 -0.00001 -0.00002 0.00018 -0.00744 12 4ZZ -0.00005 -0.00004 -0.00001 -0.00004 -0.00887 13 4XY -0.00005 0.00001 0.00000 -0.00014 -0.00011 14 4XZ -0.00002 -0.00001 -0.00001 -0.00004 0.00001 15 4YZ 0.00001 0.00000 0.00000 0.00008 0.00042 16 2 H 1S 0.00001 0.00002 0.00002 0.00001 -0.00079 17 2S 0.00009 0.00019 0.00010 -0.00003 0.00356 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 19 3PY 0.00002 -0.00001 0.00000 -0.00002 0.00009 20 3PZ 0.00001 0.00000 0.00000 0.00000 0.00004 21 3 B 1S -0.00002 0.00000 0.00002 0.00000 0.50093 22 2S -0.00006 -0.00001 0.00016 0.00016 0.02851 23 2PX -0.00012 -0.00020 0.00041 -0.00017 0.00051 24 2PY 0.00005 0.00001 -0.00006 -0.00034 -0.00125 25 2PZ -0.00002 0.00000 0.00001 0.00010 0.00032 26 3S -0.00005 0.00025 -0.00062 -0.00047 -0.00279 27 3PX 0.00005 0.00016 -0.00038 0.00010 0.00280 28 3PY -0.00005 0.00017 -0.00034 0.00026 -0.00418 29 3PZ 0.00005 -0.00004 0.00007 -0.00014 0.00062 30 4XX -0.00010 -0.00019 0.00035 0.00004 -0.00437 31 4YY -0.00006 -0.00001 -0.00002 0.00018 -0.00398 32 4ZZ -0.00005 0.00002 -0.00003 -0.00004 -0.00522 33 4XY 0.00005 0.00001 0.00000 0.00014 0.00005 34 4XZ -0.00002 0.00001 -0.00001 -0.00004 0.00008 35 4YZ -0.00001 0.00000 0.00000 -0.00008 -0.00027 36 4 H 1S 0.00001 0.00000 0.00002 0.00001 -0.00053 37 2S 0.00009 -0.00009 0.00019 -0.00003 0.00336 38 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 39 3PY -0.00002 -0.00001 0.00001 0.00002 -0.00002 40 3PZ 0.00001 0.00000 0.00000 0.00000 0.00004 41 5 N 1S -0.00001 -0.00001 -0.00004 0.99260 -0.00013 42 2S -0.00002 0.00003 0.00011 0.03481 0.00092 43 2PX -0.00002 0.00001 0.00002 -0.00044 0.00038 44 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00003 45 2PZ 0.00000 0.00000 0.00000 -0.00015 -0.00001 46 3S 0.00007 -0.00013 -0.00039 0.00440 -0.00783 47 3PX 0.00009 -0.00006 -0.00017 0.00006 -0.00457 48 3PY 0.00000 0.00015 -0.00005 0.00000 0.00048 49 3PZ -0.00004 0.00002 0.00006 0.00011 0.00134 50 4XX -0.00005 -0.00001 -0.00004 -0.00836 0.00004 51 4YY -0.00002 0.00000 0.00000 -0.00860 0.00028 52 4ZZ -0.00003 0.00002 0.00005 -0.00844 0.00065 53 4XY 0.00000 0.00003 -0.00001 0.00000 -0.00009 54 4XZ -0.00001 0.00000 0.00001 0.00003 0.00020 55 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00002 56 6 H 1S 0.00003 0.00001 0.00003 0.00023 -0.00017 57 2S 0.00005 -0.00004 -0.00013 -0.00046 0.00044 58 3PX 0.00002 0.00001 0.00002 -0.00010 0.00027 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00012 60 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00016 61 7 N 1S 0.00169 0.88572 0.44815 0.00004 -0.00013 62 2S 0.00019 0.03098 0.01571 0.00002 0.00056 63 2PX 0.00014 0.00055 0.00026 0.00000 -0.00029 64 2PY 0.00019 0.00030 0.00012 0.00000 0.00011 65 2PZ 0.00004 -0.00013 -0.00007 0.00000 0.00006 66 3S 0.00026 0.00362 0.00169 0.00016 -0.00557 67 3PX -0.00016 -0.00030 -0.00017 0.00005 0.00319 68 3PY 0.00007 -0.00044 -0.00038 0.00006 -0.00202 69 3PZ 0.00006 -0.00011 -0.00005 0.00003 -0.00082 70 4XX 0.00009 -0.00759 -0.00385 -0.00006 0.00037 71 4YY -0.00002 -0.00745 -0.00386 -0.00003 -0.00001 72 4ZZ -0.00002 -0.00744 -0.00378 0.00000 0.00029 73 4XY -0.00004 -0.00006 -0.00004 0.00004 -0.00001 74 4XZ -0.00004 -0.00003 0.00000 0.00001 0.00003 75 4YZ 0.00002 0.00000 -0.00001 -0.00001 -0.00023 76 8 H 1S -0.00004 0.00023 0.00014 0.00002 -0.00018 77 2S -0.00013 -0.00048 -0.00024 -0.00004 -0.00016 78 3PX -0.00001 0.00004 0.00001 -0.00001 -0.00036 79 3PY -0.00010 -0.00002 0.00001 0.00001 -0.00004 80 3PZ -0.00005 -0.00001 0.00000 0.00001 -0.00006 81 9 N 1S 0.99283 -0.00077 -0.00234 0.00002 -0.00008 82 2S 0.03452 -0.00002 -0.00005 0.00005 -0.00053 83 2PX -0.00153 -0.00006 -0.00017 -0.00002 -0.00005 84 2PY 0.00000 -0.00028 0.00009 0.00000 -0.00004 85 2PZ 0.00035 -0.00002 -0.00007 0.00001 -0.00008 86 3S 0.00276 0.00022 0.00068 -0.00029 0.00356 87 3PX 0.00091 -0.00009 -0.00028 0.00009 -0.00245 88 3PY 0.00000 -0.00012 0.00004 0.00000 0.00026 89 3PZ 0.00007 -0.00001 -0.00004 -0.00001 -0.00022 90 4XX -0.00801 0.00000 -0.00001 0.00003 0.00026 91 4YY -0.00801 0.00003 0.00011 0.00002 -0.00015 92 4ZZ -0.00781 0.00001 0.00003 0.00003 -0.00016 93 4XY 0.00000 0.00007 -0.00002 0.00000 0.00006 94 4XZ -0.00004 0.00001 0.00004 0.00000 0.00018 95 4YZ 0.00000 0.00003 -0.00001 0.00000 -0.00002 96 10 H 1S 0.00025 -0.00004 -0.00013 0.00003 -0.00039 97 2S -0.00050 -0.00005 -0.00016 0.00004 0.00012 98 3PX -0.00001 0.00002 0.00005 -0.00002 0.00011 99 3PY 0.00000 0.00006 -0.00002 0.00000 -0.00004 100 3PZ 0.00019 0.00002 0.00008 0.00000 -0.00005 101 11 N 1S 0.00169 -0.44816 0.88572 0.00004 -0.00001 102 2S 0.00019 -0.01565 0.03101 0.00002 0.00057 103 2PX 0.00014 -0.00029 0.00054 0.00000 -0.00020 104 2PY -0.00019 0.00017 -0.00027 0.00000 -0.00007 105 2PZ 0.00004 0.00006 -0.00013 0.00000 0.00005 106 3S 0.00026 -0.00192 0.00351 0.00016 -0.00582 107 3PX -0.00016 0.00013 -0.00032 0.00005 0.00225 108 3PY -0.00007 -0.00013 0.00057 -0.00006 0.00204 109 3PZ 0.00006 0.00006 -0.00010 0.00003 -0.00087 110 4XX 0.00009 0.00383 -0.00760 -0.00006 0.00032 111 4YY -0.00002 0.00371 -0.00753 -0.00003 0.00013 112 4ZZ -0.00002 0.00376 -0.00745 0.00000 0.00026 113 4XY 0.00004 -0.00003 0.00007 -0.00004 0.00004 114 4XZ -0.00004 0.00002 -0.00002 0.00001 0.00003 115 4YZ -0.00002 0.00001 0.00001 0.00001 0.00018 116 12 H 1S -0.00004 -0.00010 0.00025 0.00002 -0.00014 117 2S -0.00013 0.00025 -0.00048 -0.00004 -0.00026 118 3PX -0.00001 -0.00003 0.00003 -0.00001 -0.00020 119 3PY 0.00010 -0.00002 0.00000 -0.00001 0.00002 120 3PZ -0.00005 0.00001 -0.00001 0.00001 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -6.74230 -0.99921 -0.85137 -0.84649 -0.71247 1 1 B 1S -0.50086 -0.03069 0.04366 -0.06409 0.04226 2 2S -0.02849 0.04456 -0.06728 0.09175 -0.06227 3 2PX -0.00043 0.03819 -0.07172 -0.04817 -0.08894 4 2PY -0.00044 0.01881 0.00024 0.09034 0.02256 5 2PZ -0.00005 0.00222 0.00250 0.02176 0.01713 6 3S 0.00768 -0.00094 0.01627 0.01544 -0.01909 7 3PX 0.00150 -0.01734 0.01901 -0.00036 0.00819 8 3PY 0.00273 -0.01844 0.03732 -0.01577 0.01018 9 3PZ -0.00003 -0.00656 0.00853 -0.00504 0.00329 10 4XX 0.00446 0.00758 -0.01401 -0.00248 -0.01338 11 4YY 0.00510 -0.00174 0.00800 0.01607 0.00760 12 4ZZ 0.00511 -0.00431 0.00544 -0.00745 0.00553 13 4XY 0.00009 0.00189 -0.00056 -0.01419 -0.00110 14 4XZ 0.00015 -0.00038 0.00077 -0.00371 0.00250 15 4YZ -0.00020 0.00010 0.00012 0.00664 0.00114 16 2 H 1S 0.00033 0.00456 -0.01078 0.01379 -0.01551 17 2S 0.00054 -0.01283 0.01485 -0.00108 -0.00084 18 3PX -0.00009 0.00068 -0.00132 -0.00015 -0.00160 19 3PY -0.00012 0.00032 -0.00127 0.00226 -0.00126 20 3PZ 0.00002 0.00008 -0.00033 0.00059 -0.00024 21 3 B 1S 0.85708 -0.03069 -0.04369 -0.06407 0.04226 22 2S 0.04876 0.04456 0.06733 0.09172 -0.06228 23 2PX 0.00078 0.03819 0.07171 -0.04820 -0.08894 24 2PY -0.00121 -0.01881 0.00020 -0.09033 -0.02256 25 2PZ 0.00024 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0.00000 0.00129 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 96 10 H 1S -0.00187 0.00745 0.00000 0.00028 0.00000 97 2S -0.00395 0.00608 0.00000 0.00003 0.00000 98 3PX 0.00000 0.00001 0.00000 0.00008 0.00000 99 3PY 0.00000 0.00000 0.00001 0.00000 0.00002 100 3PZ -0.00006 0.00009 0.00000 0.00001 0.00000 101 11 N 1S -0.00008 0.00001 -0.00011 -0.00001 -0.00002 102 2S 0.00183 -0.00040 0.00191 0.00013 0.00041 103 2PX 0.00246 -0.00021 0.00002 -0.00002 0.00035 104 2PY -0.00105 -0.00046 0.00315 0.00060 0.00089 105 2PZ 0.00137 0.00019 0.00061 0.00021 0.00074 106 3S 0.00453 -0.00223 0.00138 0.00009 0.00035 107 3PX 0.00223 -0.00058 -0.00001 0.00003 0.00005 108 3PY -0.00136 -0.00027 0.00062 0.00028 0.00025 109 3PZ 0.00224 -0.00088 0.00018 0.00036 0.00141 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00001 -0.00007 -0.00003 0.00003 -0.00001 112 4ZZ -0.00009 0.00004 -0.00006 0.00001 0.00000 113 4XY 0.00002 -0.00008 0.00006 0.00002 0.00001 114 4XZ -0.00006 0.00000 0.00002 0.00000 -0.00001 115 4YZ 0.00001 0.00000 0.00004 0.00004 -0.00001 116 12 H 1S 0.00014 0.00003 -0.00001 0.00000 0.00006 117 2S 0.00019 0.00046 -0.00004 -0.00001 0.00004 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 120 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.22130 97 2S 0.08543 0.09722 98 3PX 0.00000 0.00000 0.00047 99 3PY 0.00000 0.00000 0.00000 0.00018 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00089 101 11 N 1S 0.00000 0.00016 0.00000 0.00000 0.00000 102 2S -0.00021 -0.00233 0.00000 0.00001 0.00000 103 2PX -0.00009 -0.00084 0.00000 0.00001 0.00000 104 2PY -0.00017 -0.00147 0.00001 0.00002 0.00001 105 2PZ -0.00065 -0.00641 0.00001 0.00003 0.00001 106 3S -0.00646 -0.01543 0.00001 0.00006 -0.00016 107 3PX -0.00130 -0.00253 -0.00002 0.00004 -0.00002 108 3PY -0.00219 -0.00224 0.00003 0.00004 -0.00003 109 3PZ -0.00966 -0.02376 0.00002 0.00024 -0.00001 110 4XX -0.00001 -0.00018 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00020 0.00000 0.00000 0.00000 112 4ZZ 0.00016 0.00082 0.00000 0.00000 0.00000 113 4XY -0.00003 -0.00012 0.00000 0.00000 0.00000 114 4XZ 0.00005 0.00005 0.00000 0.00000 0.00000 115 4YZ 0.00017 0.00022 0.00000 0.00000 0.00001 116 12 H 1S 0.00000 0.00071 0.00000 0.00000 0.00000 117 2S 0.00069 0.00398 0.00000 -0.00002 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.05952 102 2S -0.02583 0.38917 103 2PX 0.00000 0.00000 0.52261 104 2PY 0.00000 0.00000 0.00000 0.47166 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.62161 106 3S -0.03301 0.32393 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.10813 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.13212 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.23435 110 4XX -0.00079 -0.00222 0.00000 0.00000 0.00000 111 4YY -0.00072 -0.00340 0.00000 0.00000 0.00000 112 4ZZ -0.00053 -0.00835 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00206 0.03235 0.03514 0.03847 0.02162 117 2S -0.00046 0.00410 0.01397 0.01340 0.00829 118 3PX -0.00017 0.00211 -0.00018 0.00155 0.00126 119 3PY -0.00015 0.00187 0.00169 -0.00014 0.00201 120 3PZ -0.00010 0.00122 0.00120 0.00202 0.00035 106 107 108 109 110 106 3S 0.49201 107 3PX 0.00000 0.08758 108 3PY 0.00000 0.00000 0.15249 109 3PZ 0.00000 0.00000 0.00000 0.33947 110 4XX -0.00121 0.00000 0.00000 0.00000 0.00073 111 4YY -0.00549 0.00000 0.00000 0.00000 -0.00006 112 4ZZ -0.01020 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04967 0.02348 0.02890 0.01795 -0.00061 117 2S -0.00361 0.01461 0.01834 0.01283 -0.00071 118 3PX 0.00147 0.00030 0.00027 0.00043 0.00000 119 3PY 0.00122 0.00033 0.00028 0.00078 -0.00002 120 3PZ 0.00095 0.00037 0.00075 0.00190 0.00000 111 112 113 114 115 111 4YY 0.00104 112 4ZZ 0.00007 0.00094 113 4XY 0.00000 0.00000 0.00158 114 4XZ 0.00000 0.00000 0.00000 0.00044 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 116 12 H 1S -0.00088 -0.00030 0.00214 0.00102 0.00108 117 2S -0.00006 0.00077 0.00032 0.00013 0.00013 118 3PX -0.00011 -0.00004 0.00001 0.00000 0.00001 119 3PY 0.00000 -0.00005 0.00000 0.00002 0.00002 120 3PZ -0.00004 0.00002 0.00001 -0.00001 -0.00001 116 117 118 119 120 116 12 H 1S 0.21713 117 2S 0.07783 0.07838 118 3PX 0.00000 0.00000 0.00065 119 3PY 0.00000 0.00000 0.00000 0.00061 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 Gross orbital populations: 1 1 1 B 1S 1.99168 2 2S 0.54300 3 2PX 0.60720 4 2PY 0.60541 5 2PZ 0.29188 6 3S 0.24140 7 3PX 0.04840 8 3PY 0.08744 9 3PZ 0.17025 10 4XX 0.02864 11 4YY 0.02304 12 4ZZ -0.01840 13 4XY 0.02552 14 4XZ 0.01539 15 4YZ 0.01043 16 2 H 1S 0.52663 17 2S 0.55175 18 3PX 0.00154 19 3PY 0.00384 20 3PZ 0.00083 21 3 B 1S 1.99168 22 2S 0.54299 23 2PX 0.60721 24 2PY 0.60539 25 2PZ 0.29189 26 3S 0.24140 27 3PX 0.04839 28 3PY 0.08745 29 3PZ 0.17026 30 4XX 0.02864 31 4YY 0.02304 32 4ZZ -0.01840 33 4XY 0.02552 34 4XZ 0.01539 35 4YZ 0.01043 36 4 H 1S 0.52663 37 2S 0.55174 38 3PX 0.00154 39 3PY 0.00384 40 3PZ 0.00083 41 5 N 1S 1.99163 42 2S 0.76844 43 2PX 0.80229 44 2PY 0.87134 45 2PZ 0.88331 46 3S 0.80526 47 3PX 0.35529 48 3PY 0.36122 49 3PZ 0.68420 50 4XX -0.00316 51 4YY -0.00358 52 4ZZ -0.01819 53 4XY 0.00272 54 4XZ 0.00084 55 4YZ 0.00179 56 6 H 1S 0.52063 57 2S 0.20414 58 3PX 0.01413 59 3PY 0.00595 60 3PZ 0.00723 61 7 N 1S 1.99164 62 2S 0.77187 63 2PX 0.84160 64 2PY 0.75561 65 2PZ 0.92779 66 3S 0.78583 67 3PX 0.31237 68 3PY 0.35466 69 3PZ 0.63185 70 4XX -0.00115 71 4YY -0.00251 72 4ZZ -0.01839 73 4XY 0.01355 74 4XZ 0.00408 75 4YZ 0.00561 76 8 H 1S 0.52130 77 2S 0.19284 78 3PX 0.00799 79 3PY 0.00852 80 3PZ 0.00942 81 9 N 1S 1.99204 82 2S 0.80412 83 2PX 0.96007 84 2PY 0.64527 85 2PZ 0.80671 86 3S 0.83972 87 3PX 0.61435 88 3PY 0.21588 89 3PZ 0.37342 90 4XX -0.01903 91 4YY 0.01225 92 4ZZ -0.00117 93 4XY 0.01834 94 4XZ 0.00532 95 4YZ 0.01040 96 10 H 1S 0.52449 97 2S 0.17905 98 3PX 0.00626 99 3PY 0.00301 100 3PZ 0.01334 101 11 N 1S 1.99164 102 2S 0.77187 103 2PX 0.84160 104 2PY 0.75560 105 2PZ 0.92779 106 3S 0.78582 107 3PX 0.31240 108 3PY 0.35465 109 3PZ 0.63186 110 4XX -0.00115 111 4YY -0.00251 112 4ZZ -0.01839 113 4XY 0.01354 114 4XZ 0.00408 115 4YZ 0.00561 116 12 H 1S 0.52129 117 2S 0.19286 118 3PX 0.00799 119 3PY 0.00852 120 3PZ 0.00942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.496303 0.387313 -0.007468 0.003719 0.445810 -0.030313 2 H 0.387313 0.762841 0.003719 -0.000058 -0.033776 -0.003434 3 B -0.007468 0.003719 3.496310 0.387312 0.445796 -0.030311 4 H 0.003719 -0.000058 0.387312 0.762837 -0.033774 -0.003434 5 N 0.445810 -0.033776 0.445796 -0.033774 6.386194 0.358972 6 H -0.030313 -0.003434 -0.030311 -0.003434 0.358972 0.455997 7 N 0.455700 -0.035943 -0.007004 -0.000131 -0.030126 0.002412 8 H -0.039182 0.000983 0.000961 0.000023 0.001405 -0.000095 9 N -0.037221 0.002958 -0.037221 0.002957 -0.010931 -0.000036 10 H 0.002669 0.000082 0.002669 0.000082 0.002566 0.000002 11 N -0.007006 -0.000131 0.455709 -0.035944 -0.030127 0.002412 12 H 0.000962 0.000023 -0.039189 0.000984 0.001405 -0.000095 7 8 9 10 11 12 1 B 0.455700 -0.039182 -0.037221 0.002669 -0.007006 0.000962 2 H -0.035943 0.000983 0.002958 0.000082 -0.000131 0.000023 3 B -0.007004 0.000961 -0.037221 0.002669 0.455709 -0.039189 4 H -0.000131 0.000023 0.002957 0.000082 -0.035944 0.000984 5 N -0.030126 0.001405 -0.010931 0.002566 -0.030127 0.001405 6 H 0.002412 -0.000095 -0.000036 0.000002 0.002412 -0.000095 7 N 6.554984 0.353423 0.226283 -0.074320 -0.074990 0.004101 8 H 0.353423 0.453159 -0.040015 0.005338 0.004101 -0.000033 9 N 0.226283 -0.040015 6.619534 0.365122 0.226265 -0.040000 10 H -0.074320 0.005338 0.365122 0.490938 -0.074331 0.005338 11 N -0.074990 0.004101 0.226265 -0.074331 6.555034 0.353416 12 H 0.004101 -0.000033 -0.040000 0.005338 0.353416 0.453167 Mulliken atomic charges: 1 1 B 0.328715 2 H -0.084575 3 B 0.328716 4 H -0.084572 5 N -0.503413 6 H 0.247923 7 N -0.374388 8 H 0.259929 9 N -0.277694 10 H 0.273845 11 N -0.374408 12 H 0.259921 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.244141 3 B 0.244144 5 N -0.255489 7 N -0.114459 9 N -0.003849 11 N -0.114487 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 463.7857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1702 Y= 0.0001 Z= -0.0154 Tot= 0.1709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2645 YY= -35.1113 ZZ= -34.4263 XY= -0.0001 XZ= -0.9062 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0029 YY= -0.8439 ZZ= -0.1589 XY= -0.0001 XZ= -0.9062 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6960 YYY= 0.0017 ZZZ= 3.3117 XYY= 14.1275 XXY= -0.0008 XXZ= 1.3015 XZZ= 6.7983 YZZ= 0.0000 YYZ= -4.0793 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.0755 YYYY= -300.1436 ZZZZ= -48.1946 XXXY= -0.0016 XXXZ= -9.0684 YYYX= 0.0005 YYYZ= -0.0010 ZZZX= 1.7687 ZZZY= 0.0003 XXYY= -90.8390 XXZZ= -52.1890 YYZZ= -56.3918 XXYZ= 0.0009 YYXZ= -10.9553 ZZXY= 0.0000 N-N= 2.217055305608D+02 E-N=-1.077896335219D+03 KE= 2.698787930500D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.381090 21.964700 2 O -14.342538 21.957254 3 O -14.342534 21.957032 4 O -14.308922 21.955352 5 O -6.742308 10.795055 6 O -6.742302 10.794236 7 O -0.999211 1.886953 8 O -0.851369 2.027859 9 O -0.846487 1.933683 10 O -0.712472 1.953741 11 O -0.558753 1.352748 12 O -0.532646 1.556110 13 O -0.504462 1.426070 14 O -0.484161 1.625321 15 O -0.438287 1.564130 16 O -0.435765 1.520923 17 O -0.387067 1.045158 18 O -0.330067 1.148045 19 O -0.320928 1.284077 20 O -0.269816 1.818166 21 O -0.266765 1.596529 22 O -0.226371 1.776254 23 V 0.034839 1.086212 24 V 0.069674 1.213658 25 V 0.095778 1.485076 26 V 0.098762 1.209258 27 V 0.120079 1.188655 28 V 0.127075 1.094820 29 V 0.174733 1.757259 30 V 0.180272 1.393352 31 V 0.189335 1.615418 32 V 0.252498 1.114608 33 V 0.274252 1.375011 34 V 0.280768 1.613079 35 V 0.337369 1.414045 36 V 0.352263 1.588806 37 V 0.433246 1.476007 38 V 0.440022 1.317223 39 V 0.489871 1.467057 40 V 0.506510 1.482179 41 V 0.563051 2.234890 42 V 0.606747 2.629550 43 V 0.622375 2.759273 44 V 0.631717 2.060270 45 V 0.644563 2.692375 46 V 0.724533 2.437382 47 V 0.739610 2.232487 48 V 0.771566 2.448009 49 V 0.796573 2.138302 50 V 0.811121 2.635668 51 V 0.847234 2.655162 52 V 0.862347 2.828584 53 V 0.864544 2.626586 54 V 0.880504 2.822505 55 V 0.888352 2.673272 56 V 0.906471 2.551392 57 V 0.955795 2.252464 58 V 0.970326 2.298055 59 V 1.009432 2.493736 60 V 1.068919 2.456082 61 V 1.084311 2.318134 62 V 1.132859 2.184257 63 V 1.161468 2.235090 64 V 1.219970 2.246945 65 V 1.250182 2.446807 66 V 1.270647 2.261670 67 V 1.287880 2.315414 68 V 1.307734 2.413273 69 V 1.357112 2.469316 70 V 1.378335 2.284832 71 V 1.561709 2.605947 72 V 1.656160 3.031289 73 V 1.689249 3.208970 74 V 1.714963 3.174606 75 V 1.736713 2.872018 76 V 1.785000 3.018122 77 V 1.854728 2.980988 78 V 1.883707 2.984094 79 V 1.933325 3.119526 80 V 1.943118 3.284584 81 V 1.985489 3.091346 82 V 1.994530 3.253776 83 V 2.018310 3.477426 84 V 2.068364 3.297823 85 V 2.147811 3.345956 86 V 2.225526 3.562309 87 V 2.252049 3.489387 88 V 2.306324 3.377168 89 V 2.322559 3.332144 90 V 2.338635 3.488852 91 V 2.361991 3.612622 92 V 2.381043 3.495528 93 V 2.401413 3.408344 94 V 2.435332 3.753135 95 V 2.451486 3.853294 96 V 2.524958 3.893349 97 V 2.541424 3.665659 98 V 2.577406 3.715643 99 V 2.608290 3.814199 100 V 2.644389 3.852413 101 V 2.652918 3.739035 102 V 2.709217 3.806146 103 V 2.745458 3.965439 104 V 2.850224 4.456615 105 V 2.877626 4.452216 106 V 2.926414 4.268682 107 V 3.004583 4.406727 108 V 3.092251 4.461527 109 V 3.157176 4.910775 110 V 3.189718 4.727658 111 V 3.356745 5.838975 112 V 3.366828 5.737423 113 V 3.443319 6.072678 114 V 3.510169 6.778049 115 V 3.627010 7.398974 116 V 3.849958 8.624606 117 V 3.990500 7.641701 118 V 4.107605 9.576386 119 V 4.183227 9.709693 120 V 4.359781 9.933466 Total kinetic energy from orbitals= 2.698787930500D+02 ******************************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: C6H5BH optimization Storage needed: 43764 in NPA, 58119 in NBO (1703935184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99909 -6.64733 2 B 1 S Val( 2S) 0.63398 0.06847 3 B 1 S Ryd( 3S) 0.00093 0.83281 4 B 1 S Ryd( 4S) 0.00018 3.04984 5 B 1 px Val( 2p) 0.56194 0.19010 6 B 1 px Ryd( 3p) 0.00401 0.46282 7 B 1 py Val( 2p) 0.67522 0.18865 8 B 1 py Ryd( 3p) 0.00342 0.55901 9 B 1 pz Val( 2p) 0.41208 0.03189 10 B 1 pz Ryd( 3p) 0.00115 0.45099 11 B 1 dxy Ryd( 3d) 0.00131 2.11539 12 B 1 dxz Ryd( 3d) 0.00115 1.64921 13 B 1 dyz Ryd( 3d) 0.00094 1.66562 14 B 1 dx2y2 Ryd( 3d) 0.00175 2.05893 15 B 1 dz2 Ryd( 3d) 0.00059 1.82938 16 H 2 S Val( 1S) 1.06736 0.01155 17 H 2 S Ryd( 2S) 0.00037 0.73923 18 H 2 px Ryd( 2p) 0.00010 2.52799 19 H 2 py Ryd( 2p) 0.00030 2.77745 20 H 2 pz Ryd( 2p) 0.00003 2.28194 21 B 3 S Cor( 1S) 1.99909 -6.64733 22 B 3 S Val( 2S) 0.63398 0.06847 23 B 3 S Ryd( 3S) 0.00093 0.83285 24 B 3 S Ryd( 4S) 0.00018 3.04981 25 B 3 px Val( 2p) 0.56194 0.19009 26 B 3 px Ryd( 3p) 0.00401 0.46282 27 B 3 py Val( 2p) 0.67522 0.18865 28 B 3 py Ryd( 3p) 0.00342 0.55901 29 B 3 pz Val( 2p) 0.41209 0.03189 30 B 3 pz Ryd( 3p) 0.00115 0.45099 31 B 3 dxy Ryd( 3d) 0.00131 2.11539 32 B 3 dxz Ryd( 3d) 0.00115 1.64923 33 B 3 dyz Ryd( 3d) 0.00094 1.66563 34 B 3 dx2y2 Ryd( 3d) 0.00175 2.05892 35 B 3 dz2 Ryd( 3d) 0.00059 1.82936 36 H 4 S Val( 1S) 1.06737 0.01155 37 H 4 S Ryd( 2S) 0.00037 0.73923 38 H 4 px Ryd( 2p) 0.00010 2.52799 39 H 4 py Ryd( 2p) 0.00030 2.77744 40 H 4 pz Ryd( 2p) 0.00003 2.28195 41 N 5 S Cor( 1S) 1.99943 -14.12637 42 N 5 S Val( 2S) 1.38507 -0.58272 43 N 5 S Ryd( 3S) 0.00045 1.49480 44 N 5 S Ryd( 4S) 0.00001 3.88502 45 N 5 px Val( 2p) 1.48298 -0.21462 46 N 5 px Ryd( 3p) 0.00240 1.24833 47 N 5 py Val( 2p) 1.58292 -0.26589 48 N 5 py Ryd( 3p) 0.00094 1.08943 49 N 5 pz Val( 2p) 1.66421 -0.22444 50 N 5 pz Ryd( 3p) 0.00079 0.83253 51 N 5 dxy Ryd( 3d) 0.00011 2.46599 52 N 5 dxz Ryd( 3d) 0.00017 2.05224 53 N 5 dyz Ryd( 3d) 0.00013 2.10506 54 N 5 dx2y2 Ryd( 3d) 0.00038 2.69818 55 N 5 dz2 Ryd( 3d) 0.00058 2.28588 56 H 6 S Val( 1S) 0.56734 0.17035 57 H 6 S Ryd( 2S) 0.00088 0.62798 58 H 6 px Ryd( 2p) 0.00054 3.09652 59 H 6 py Ryd( 2p) 0.00034 2.48336 60 H 6 pz Ryd( 2p) 0.00039 2.28964 61 N 7 S Cor( 1S) 1.99938 -14.18584 62 N 7 S Val( 2S) 1.33535 -0.55336 63 N 7 S Ryd( 3S) 0.00116 1.34044 64 N 7 S Ryd( 4S) 0.00004 3.91169 65 N 7 px Val( 2p) 1.45251 -0.24370 66 N 7 px Ryd( 3p) 0.00300 1.05514 67 N 7 py Val( 2p) 1.27722 -0.19144 68 N 7 py Ryd( 3p) 0.00259 1.05851 69 N 7 pz Val( 2p) 1.64888 -0.22382 70 N 7 pz Ryd( 3p) 0.00214 0.87248 71 N 7 dxy Ryd( 3d) 0.00102 2.47030 72 N 7 dxz Ryd( 3d) 0.00033 2.19212 73 N 7 dyz Ryd( 3d) 0.00066 2.23839 74 N 7 dx2y2 Ryd( 3d) 0.00053 2.40524 75 N 7 dz2 Ryd( 3d) 0.00061 2.18882 76 H 8 S Val( 1S) 0.57766 0.16165 77 H 8 S Ryd( 2S) 0.00141 0.58011 78 H 8 px Ryd( 2p) 0.00037 2.68321 79 H 8 py Ryd( 2p) 0.00036 2.69629 80 H 8 pz Ryd( 2p) 0.00052 2.48850 81 N 9 S Cor( 1S) 1.99966 -14.24208 82 N 9 S Val( 2S) 1.38332 -0.54537 83 N 9 S Ryd( 3S) 0.00123 1.49594 84 N 9 S Ryd( 4S) 0.00001 3.83182 85 N 9 px Val( 2p) 1.61707 -0.22217 86 N 9 px Ryd( 3p) 0.00921 0.79948 87 N 9 py Val( 2p) 0.95876 -0.15005 88 N 9 py Ryd( 3p) 0.00572 0.81828 89 N 9 pz Val( 2p) 1.36023 -0.19340 90 N 9 pz Ryd( 3p) 0.00284 0.89280 91 N 9 dxy Ryd( 3d) 0.00204 2.34426 92 N 9 dxz Ryd( 3d) 0.00136 2.08622 93 N 9 dyz Ryd( 3d) 0.00088 2.16556 94 N 9 dx2y2 Ryd( 3d) 0.00141 2.18391 95 N 9 dz2 Ryd( 3d) 0.00189 2.54388 96 H 10 S Val( 1S) 0.61679 0.12978 97 H 10 S Ryd( 2S) 0.00276 0.63485 98 H 10 px Ryd( 2p) 0.00047 2.39910 99 H 10 py Ryd( 2p) 0.00023 2.40004 100 H 10 pz Ryd( 2p) 0.00071 3.03468 101 N 11 S Cor( 1S) 1.99938 -14.18585 102 N 11 S Val( 2S) 1.33535 -0.55337 103 N 11 S Ryd( 3S) 0.00116 1.34044 104 N 11 S Ryd( 4S) 0.00004 3.91170 105 N 11 px Val( 2p) 1.45250 -0.24370 106 N 11 px Ryd( 3p) 0.00300 1.05500 107 N 11 py Val( 2p) 1.27723 -0.19144 108 N 11 py Ryd( 3p) 0.00259 1.05858 109 N 11 pz Val( 2p) 1.64889 -0.22382 110 N 11 pz Ryd( 3p) 0.00214 0.87248 111 N 11 dxy Ryd( 3d) 0.00102 2.47026 112 N 11 dxz Ryd( 3d) 0.00033 2.19202 113 N 11 dyz Ryd( 3d) 0.00066 2.23844 114 N 11 dx2y2 Ryd( 3d) 0.00053 2.40524 115 N 11 dz2 Ryd( 3d) 0.00061 2.18882 116 H 12 S Val( 1S) 0.57767 0.16164 117 H 12 S Ryd( 2S) 0.00141 0.58013 118 H 12 px Ryd( 2p) 0.00037 2.68314 119 H 12 py Ryd( 2p) 0.00036 2.69639 120 H 12 pz Ryd( 2p) 0.00052 2.48851 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.70224 1.99909 2.28322 0.01544 4.29776 H 2 -0.06817 0.00000 1.06736 0.00081 1.06817 B 3 0.70224 1.99909 2.28323 0.01544 4.29776 H 4 -0.06817 0.00000 1.06737 0.00081 1.06817 N 5 -1.12056 1.99943 6.11519 0.00594 8.12056 H 6 0.43050 0.00000 0.56734 0.00216 0.56950 N 7 -0.72542 1.99938 5.71396 0.01207 7.72542 H 8 0.41968 0.00000 0.57766 0.00266 0.58032 N 9 -0.34564 1.99966 5.31939 0.02660 7.34564 H 10 0.37904 0.00000 0.61679 0.00416 0.62096 N 11 -0.72543 1.99938 5.71398 0.01207 7.72543 H 12 0.41968 0.00000 0.57767 0.00266 0.58032 ======================================================================= * Total * 0.00000 11.99603 31.90315 0.10083 44.00000 Natural Population -------------------------------------------------------- Core 11.99603 ( 99.9669% of 12) Valence 31.90315 ( 99.6973% of 32) Natural Minimal Basis 43.89917 ( 99.7709% of 44) Natural Rydberg Basis 0.10083 ( 0.2291% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.65)3p( 0.01)3d( 0.01) H 2 1S( 1.07) B 3 [core]2S( 0.63)2p( 1.65)3p( 0.01)3d( 0.01) H 4 1S( 1.07) N 5 [core]2S( 1.39)2p( 4.73) H 6 1S( 0.57) N 7 [core]2S( 1.34)2p( 4.38)3p( 0.01) H 8 1S( 0.58) N 9 [core]2S( 1.38)2p( 3.94)3p( 0.02)3d( 0.01) H 10 1S( 0.62) N 11 [core]2S( 1.34)2p( 4.38)3p( 0.01) H 12 1S( 0.58) 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 43.39261 0.60739 6 14 0 2 1 2 0.03 2(2) 1.90 43.39261 0.60739 6 14 0 2 1 2 0.03 3(1) 1.80 43.39261 0.60739 6 14 0 2 1 2 0.03 4(2) 1.80 43.39261 0.60739 6 14 0 2 1 2 0.03 5(1) 1.70 43.11840 0.88160 6 13 0 3 0 2 0.10 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99603 ( 99.967% of 12) Valence Lewis 31.12237 ( 97.257% of 32) ================== ============================ Total Lewis 43.11840 ( 97.996% of 44) ----------------------------------------------------- Valence non-Lewis 0.82474 ( 1.874% of 44) Rydberg non-Lewis 0.05686 ( 0.129% of 44) ================== ============================ Total non-Lewis 0.88160 ( 2.004% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97992) BD ( 1) B 1 - H 2 ( 46.25%) 0.6801* B 1 s( 38.21%)p 1.62( 61.73%)d 0.00( 0.06%) -0.0008 0.6180 0.0144 -0.0005 -0.3866 0.0101 -0.6584 0.0209 -0.1838 0.0041 0.0174 0.0048 0.0091 -0.0111 -0.0075 ( 53.75%) 0.7331* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 0.0091 0.0163 0.0046 2. (1.98166) BD ( 1) B 1 - N 5 ( 23.96%) 0.4895* B 1 s( 30.95%)p 2.22( 68.81%)d 0.01( 0.24%) -0.0003 0.5561 -0.0144 0.0016 -0.3845 -0.0496 0.6557 0.0182 0.3278 0.0075 -0.0309 -0.0107 0.0244 -0.0242 -0.0137 ( 76.04%) 0.8720* N 5 s( 38.31%)p 1.61( 61.68%)d 0.00( 0.02%) 0.0000 0.6189 0.0046 0.0002 0.3416 -0.0154 -0.7058 -0.0045 -0.0408 0.0029 -0.0053 -0.0054 0.0056 -0.0039 -0.0073 3. (1.99134) BD ( 1) B 1 - N 7 ( 24.26%) 0.4925* B 1 s( 30.40%)p 2.28( 69.36%)d 0.01( 0.25%) -0.0003 0.5510 -0.0183 0.0006 0.8303 0.0439 0.0336 -0.0274 -0.0175 -0.0070 0.0098 -0.0010 -0.0017 0.0434 -0.0224 ( 75.74%) 0.8703* N 7 s( 47.26%)p 1.12( 52.73%)d 0.00( 0.01%) 0.0000 0.6873 0.0134 0.0008 -0.7241 0.0109 -0.0430 -0.0156 0.0264 -0.0072 -0.0020 0.0005 0.0024 0.0090 -0.0068 4. (1.97698) BD ( 1) B 3 - H 4 ( 46.20%) 0.6797* B 3 s( 37.57%)p 1.66( 62.36%)d 0.00( 0.07%) -0.0009 0.6127 0.0154 -0.0005 -0.3792 0.0102 0.6808 -0.0210 -0.1258 0.0017 -0.0186 0.0035 -0.0127 -0.0106 -0.0057 ( 53.80%) 0.7335* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 0.0091 -0.0163 0.0046 5. (1.98210) BD ( 1) B 3 - N 5 ( 23.81%) 0.4880* B 3 s( 30.54%)p 2.27( 69.21%)d 0.01( 0.25%) -0.0003 0.5525 -0.0137 0.0016 -0.3793 -0.0495 -0.6400 -0.0182 0.3687 0.0058 0.0300 -0.0116 -0.0269 -0.0239 -0.0124 ( 76.19%) 0.8729* N 5 s( 37.97%)p 1.63( 62.02%)d 0.00( 0.02%) 0.0000 0.6161 0.0043 0.0002 0.3457 -0.0153 0.7073 0.0045 0.0112 0.0025 0.0053 -0.0052 -0.0056 -0.0039 -0.0078 6. (1.83561) BD ( 2) B 3 - N 5 ( 10.55%) 0.3247* B 3 s( 1.03%)p95.20( 98.49%)d 0.46( 0.48%) -0.0014 -0.1005 0.0156 -0.0007 0.1586 0.0033 0.3466 0.0013 0.9155 -0.0385 -0.0189 -0.0203 -0.0555 0.0091 0.0290 ( 89.45%) 0.9458* N 5 s( 0.05%)p99.99( 99.94%)d 0.26( 0.01%) 0.0004 -0.0219 -0.0049 0.0006 0.0823 0.0018 -0.0369 -0.0003 0.9956 -0.0074 -0.0001 0.0040 0.0007 -0.0004 -0.0107 7. (1.99056) BD ( 1) B 3 - N 11 ( 24.22%) 0.4922* B 3 s( 30.85%)p 2.23( 68.90%)d 0.01( 0.25%) -0.0003 0.5551 -0.0191 0.0007 0.8245 0.0438 -0.0509 0.0274 -0.0623 -0.0052 -0.0089 0.0000 0.0045 0.0430 -0.0238 ( 75.78%) 0.8705* N 11 s( 47.26%)p 1.12( 52.73%)d 0.00( 0.01%) 0.0000 0.6873 0.0134 0.0008 -0.7241 0.0109 0.0429 0.0156 0.0264 -0.0072 0.0020 0.0005 -0.0024 0.0090 -0.0068 8. (1.98482) BD ( 1) N 5 - H 6 ( 71.80%) 0.8474* N 5 s( 23.59%)p 3.24( 76.37%)d 0.00( 0.03%) 0.0002 -0.4856 0.0115 0.0003 0.8699 0.0141 -0.0004 0.0000 -0.0825 -0.0097 0.0000 -0.0026 0.0000 -0.0122 0.0122 ( 28.20%) 0.5310* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0296 0.0000 0.0012 9. (1.98640) BD ( 1) N 7 - H 8 ( 71.52%) 0.8457* N 7 s( 27.35%)p 2.66( 72.62%)d 0.00( 0.03%) -0.0002 0.5229 -0.0060 -0.0003 0.5132 0.0072 -0.5365 -0.0052 -0.4182 -0.0029 -0.0104 -0.0093 0.0104 0.0026 -0.0019 ( 28.48%) 0.5337* H 8 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0049 -0.0168 0.0207 0.0146 10. (1.99131) BD ( 1) N 7 - N 9 ( 51.23%) 0.7158* N 7 s( 24.34%)p 3.10( 75.57%)d 0.00( 0.09%) 0.0000 0.4930 -0.0202 -0.0008 0.4337 0.0399 0.7158 0.0176 0.2309 0.0054 0.0187 0.0047 0.0129 -0.0107 -0.0160 ( 48.77%) 0.6984* N 9 s( 24.16%)p 3.13( 75.71%)d 0.01( 0.13%) 0.0000 0.4912 -0.0172 0.0004 -0.4232 0.0129 -0.7048 -0.0469 -0.2802 -0.0160 0.0304 0.0101 0.0064 -0.0032 -0.0154 11. (1.98532) BD ( 1) N 9 - H 10 ( 69.68%) 0.8347* N 9 s( 24.96%)p 3.00( 74.95%)d 0.00( 0.09%) -0.0002 0.4994 0.0142 0.0008 0.0055 0.0288 0.0000 0.0000 0.8652 0.0108 0.0000 -0.0175 0.0000 -0.0001 0.0238 ( 30.32%) 0.5507* H 10 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0099 -0.0003 0.0000 -0.0325 12. (1.99131) BD ( 1) N 9 - N 11 ( 48.77%) 0.6983* N 9 s( 24.16%)p 3.13( 75.71%)d 0.01( 0.13%) 0.0000 0.4912 -0.0172 0.0004 -0.4232 0.0129 0.7049 0.0469 -0.2802 -0.0160 -0.0304 0.0101 -0.0064 -0.0032 -0.0154 ( 51.23%) 0.7158* N 11 s( 24.35%)p 3.10( 75.56%)d 0.00( 0.09%) 0.0000 0.4930 -0.0202 -0.0008 0.4338 0.0399 -0.7157 -0.0176 0.2308 0.0054 -0.0187 0.0047 -0.0129 -0.0107 -0.0160 13. (1.98640) BD ( 1) N 11 - H 12 ( 71.52%) 0.8457* N 11 s( 27.35%)p 2.66( 72.62%)d 0.00( 0.03%) -0.0002 0.5229 -0.0060 -0.0003 0.5131 0.0072 0.5366 0.0052 -0.4183 -0.0028 0.0104 -0.0093 -0.0104 0.0026 -0.0019 ( 28.48%) 0.5337* H 12 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0049 -0.0168 -0.0207 0.0146 14. (1.99909) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99910) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0012 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 16. (1.99943) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99938) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99966) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99938) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.39017) LP*( 1) B 1 s( 0.41%)p99.99( 99.43%)d 0.38( 0.15%) 0.0000 0.0640 -0.0045 -0.0003 -0.0772 0.0071 0.3633 -0.0122 -0.9246 0.0363 0.0082 -0.0250 -0.0255 -0.0086 -0.0114 21. (1.74530) LP ( 1) N 7 s( 0.97%)p99.99( 99.02%)d 0.01( 0.01%) 0.0002 0.0985 -0.0013 0.0002 0.1518 -0.0028 -0.4430 0.0087 0.8778 -0.0166 0.0015 -0.0049 0.0037 0.0028 -0.0022 22. (1.96806) LP ( 1) N 9 s( 26.77%)p 2.73( 73.17%)d 0.00( 0.06%) 0.0000 0.5174 0.0058 -0.0010 0.7989 -0.0418 0.0000 0.0000 -0.3026 0.0151 0.0000 0.0141 0.0000 -0.0179 0.0091 23. (1.74529) LP ( 1) N 11 s( 0.97%)p99.99( 99.02%)d 0.01( 0.01%) 0.0002 0.0985 -0.0013 0.0002 0.1518 -0.0028 0.4430 -0.0087 0.8778 -0.0166 -0.0015 -0.0049 -0.0037 0.0028 -0.0022 24. (0.00326) RY*( 1) B 1 s( 0.91%)p98.08( 88.96%)d11.17( 10.13%) 0.0000 0.0088 0.0818 -0.0480 -0.0307 -0.2064 -0.0126 -0.8685 -0.0046 -0.3027 -0.1700 -0.1682 0.0306 0.1989 0.0604 25. (0.00239) RY*( 2) B 1 s( 0.51%)p99.99( 93.65%)d11.48( 5.84%) 0.0000 -0.0004 0.0641 0.0314 -0.0564 0.9180 0.0406 -0.2258 0.0249 -0.1930 0.1940 0.0775 -0.0292 -0.0936 -0.0717 26. (0.00162) RY*( 3) B 1 s( 7.68%)p 0.08( 0.59%)d11.94( 91.73%) 0.0000 -0.0017 0.2759 0.0264 0.0184 -0.0104 0.0061 0.0577 0.0065 0.0448 0.4401 -0.6454 0.4696 -0.1179 0.2694 27. (0.00073) RY*( 4) B 1 s( 35.60%)p 0.60( 21.21%)d 1.21( 43.18%) 0.0000 0.0124 0.5896 -0.0912 0.0430 -0.1952 0.0101 0.0605 -0.0153 -0.4101 0.0046 0.2109 -0.1559 -0.6009 -0.0434 28. (0.00032) RY*( 5) B 1 s( 40.71%)p 0.25( 10.33%)d 1.20( 48.96%) 0.0000 0.0084 0.6157 0.1673 -0.0204 -0.0411 0.0263 -0.0513 0.0185 0.3123 0.3212 0.2667 -0.2081 0.5213 0.0160 29. (0.00019) RY*( 6) B 1 s( 81.67%)p 0.01( 0.44%)d 0.22( 17.90%) 0.0000 -0.0035 0.1046 0.8976 0.0108 0.0385 -0.0140 -0.0039 -0.0007 0.0506 -0.3451 -0.1745 -0.0058 -0.1353 -0.1053 30. (0.00007) RY*( 7) B 1 s( 1.40%)p31.73( 44.34%)d38.83( 54.27%) 31. (0.00005) RY*( 8) B 1 s( 25.34%)p 0.94( 23.76%)d 2.01( 50.90%) 32. (0.00001) RY*( 9) B 1 s( 1.90%)p 8.28( 15.73%)d43.37( 82.37%) 33. (0.00000) RY*(10) B 1 s( 4.31%)p 0.39( 1.68%)d21.79( 94.01%) 34. (0.00037) RY*( 1) H 2 s( 99.62%)p 0.00( 0.38%) 0.0006 0.9981 -0.0319 -0.0522 0.0085 35. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 36. (0.00001) RY*( 3) H 2 s( 0.30%)p99.99( 99.70%) 37. (0.00001) RY*( 4) H 2 s( 0.01%)p 1.00( 99.99%) 38. (0.00364) RY*( 1) B 3 s( 4.23%)p10.45( 44.20%)d12.19( 51.57%) 0.0000 0.0078 0.2039 -0.0260 -0.0248 -0.0043 -0.0196 0.6295 -0.0450 -0.2064 -0.1906 -0.5588 -0.3411 0.0707 0.2139 39. (0.00297) RY*( 2) B 3 s( 1.34%)p37.93( 50.82%)d35.70( 47.84%) 0.0000 -0.0057 0.1057 0.0468 0.0162 0.3553 -0.0347 -0.5811 -0.0211 0.2060 -0.4576 -0.3298 -0.3069 -0.2217 0.1301 40. (0.00236) RY*( 3) B 3 s( 0.06%)p99.99( 88.77%)d99.99( 11.17%) 0.0000 0.0002 0.0031 0.0238 -0.0595 0.8724 -0.0341 0.2731 0.0293 -0.2155 -0.0611 0.2466 0.1571 -0.0539 -0.1398 41. (0.00074) RY*( 4) B 3 s( 38.58%)p 0.53( 20.63%)d 1.06( 40.79%) 0.0000 0.0122 0.6153 -0.0835 0.0438 -0.1919 -0.0100 -0.0579 -0.0121 -0.4050 -0.0393 0.1663 0.1236 -0.6024 -0.0241 42. (0.00032) RY*( 5) B 3 s( 41.55%)p 0.26( 10.70%)d 1.15( 47.75%) 0.0000 0.0080 0.6186 0.1812 -0.0202 -0.0365 -0.0256 0.0543 0.0208 0.3181 -0.3349 0.2374 0.1871 0.5228 0.0258 43. (0.00019) RY*( 6) B 3 s( 81.38%)p 0.01( 0.44%)d 0.22( 18.18%) 0.0000 -0.0037 0.0977 0.8968 0.0111 0.0404 0.0145 0.0049 0.0001 0.0486 0.3406 -0.1887 -0.0061 -0.1415 -0.1007 44. (0.00007) RY*( 7) B 3 s( 1.42%)p31.02( 44.19%)d38.19( 54.39%) 45. (0.00005) RY*( 8) B 3 s( 25.25%)p 0.95( 23.88%)d 2.01( 50.87%) 46. (0.00001) RY*( 9) B 3 s( 1.90%)p 8.28( 15.73%)d43.36( 82.38%) 47. (0.00000) RY*(10) B 3 s( 4.30%)p 0.39( 1.68%)d21.89( 94.02%) 48. (0.00037) RY*( 1) H 4 s( 99.62%)p 0.00( 0.38%) 0.0006 0.9981 -0.0319 0.0522 0.0085 49. (0.00001) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) 50. (0.00001) RY*( 3) H 4 s( 0.30%)p99.99( 99.70%) 51. (0.00001) RY*( 4) H 4 s( 0.01%)p 1.00( 99.99%) 52. (0.00169) RY*( 1) N 5 s( 0.92%)p99.99( 94.20%)d 5.34( 4.89%) 0.0000 -0.0210 0.0918 -0.0168 -0.0044 -0.9238 0.0000 0.0002 -0.0002 -0.2974 -0.0001 0.0233 -0.0004 -0.2197 0.0096 53. (0.00088) RY*( 2) N 5 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0058 0.9966 0.0001 -0.0003 -0.0814 -0.0001 0.0049 0.0001 0.0000 54. (0.00048) RY*( 3) N 5 s( 6.59%)p12.61( 83.08%)d 1.57( 10.33%) 0.0000 -0.0131 0.2429 -0.0820 0.0033 -0.2128 0.0000 0.0004 0.0052 0.8863 0.0005 0.2386 0.0015 -0.1762 -0.1237 55. (0.00013) RY*( 4) N 5 s( 86.59%)p 0.03( 2.24%)d 0.13( 11.16%) 0.0000 0.0004 0.9279 0.0698 -0.0108 0.0721 0.0000 -0.0001 0.0046 -0.1307 -0.0006 -0.2349 -0.0016 0.2289 -0.0636 56. (0.00003) RY*( 5) N 5 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 57. (0.00002) RY*( 6) N 5 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 58. (0.00002) RY*( 7) N 5 s( 3.50%)p 2.55( 8.94%)d25.00( 87.56%) 59. (0.00002) RY*( 8) N 5 s( 7.03%)p 1.10( 7.71%)d12.12( 85.25%) 60. (0.00001) RY*( 9) N 5 s( 95.37%)p 0.00( 0.35%)d 0.04( 4.28%) 61. (0.00001) RY*(10) N 5 s( 0.07%)p46.68( 3.46%)d99.99( 96.47%) 62. (0.00090) RY*( 1) H 6 s( 98.13%)p 0.02( 1.87%) 0.0048 0.9906 -0.1261 0.0000 0.0526 63. (0.00040) RY*( 2) H 6 s( 0.15%)p99.99( 99.85%) 0.0022 0.0385 -0.1118 -0.0001 -0.9930 64. (0.00034) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0001 65. (0.00001) RY*( 4) H 6 s( 1.81%)p54.39( 98.19%) 66. (0.00242) RY*( 1) N 7 s( 0.10%)p99.99( 84.48%)d99.99( 15.43%) 0.0000 0.0086 0.0218 -0.0201 -0.0036 -0.2989 0.0088 0.6003 -0.0146 -0.6283 -0.0479 -0.1688 -0.2549 -0.0941 -0.2229 67. (0.00205) RY*( 2) N 7 s( 6.17%)p 9.14( 56.37%)d 6.08( 37.47%) 0.0000 -0.0061 0.2298 -0.0939 0.0183 0.0214 0.0068 -0.5940 -0.0022 -0.4583 0.4609 0.0377 -0.2417 0.2067 -0.2443 68. (0.00120) RY*( 3) N 7 s( 3.35%)p27.02( 90.52%)d 1.83( 6.13%) 0.0000 -0.0288 0.1625 0.0792 -0.0112 0.9077 -0.0190 0.1188 -0.0073 -0.2579 -0.1205 -0.0726 0.0415 -0.1937 -0.0476 69. (0.00047) RY*( 4) N 7 s( 55.51%)p 0.37( 20.63%)d 0.43( 23.86%) 0.0000 0.0045 0.7424 -0.0630 0.0136 0.0292 0.0028 0.3397 0.0008 0.2997 0.0755 0.0275 -0.0846 0.4733 -0.0313 70. (0.00022) RY*( 5) N 7 s( 26.32%)p 0.95( 24.93%)d 1.85( 48.74%) 0.0000 0.0083 0.5073 0.0760 0.0196 -0.2557 0.0300 -0.3250 0.0096 -0.2774 -0.5670 -0.0373 0.2722 -0.2061 0.2190 71. (0.00007) RY*( 6) N 7 s( 1.97%)p 2.73( 5.39%)d46.93( 92.63%) 72. (0.00002) RY*( 7) N 7 s( 12.79%)p 0.27( 3.48%)d 6.55( 83.73%) 73. (0.00003) RY*( 8) N 7 s( 14.91%)p 0.58( 8.69%)d 5.12( 76.39%) 74. (0.00001) RY*( 9) N 7 s( 78.39%)p 0.03( 2.26%)d 0.25( 19.35%) 75. (0.00001) RY*(10) N 7 s( 0.56%)p 5.92( 3.32%)d99.99( 96.12%) 76. (0.00142) RY*( 1) H 8 s( 99.51%)p 0.00( 0.49%) 0.0059 0.9975 0.0176 0.0141 -0.0665 77. (0.00049) RY*( 2) H 8 s( 0.36%)p99.99( 99.64%) -0.0003 0.0598 0.2599 -0.3857 0.8832 78. (0.00019) RY*( 3) H 8 s( 0.08%)p99.99( 99.92%) -0.0067 0.0267 -0.8943 -0.4413 0.0686 79. (0.00001) RY*( 4) H 8 s( 0.15%)p99.99( 99.85%) 80. (0.00593) RY*( 1) N 9 s( 0.51%)p99.99( 93.98%)d10.81( 5.51%) 0.0000 0.0089 0.0697 0.0123 -0.0463 -0.8555 0.0000 0.0000 0.0203 0.4532 0.0000 0.0196 0.0000 0.2056 -0.1115 81. (0.00217) RY*( 2) N 9 s( 0.00%)p 1.00( 81.01%)d 0.23( 18.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0558 0.8983 0.0000 0.0000 0.1754 0.0000 -0.3989 0.0000 0.0000 82. (0.00184) RY*( 3) N 9 s( 4.25%)p 5.00( 21.22%)d17.55( 74.54%) 0.0000 0.0037 0.2060 -0.0054 -0.0061 -0.1524 0.0000 0.0001 -0.0031 -0.4346 0.0000 0.3725 0.0000 0.5279 0.5727 83. (0.00059) RY*( 4) N 9 s( 0.00%)p 1.00( 15.16%)d 5.60( 84.84%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 -0.0137 0.3891 0.0000 0.0004 0.0882 0.0000 0.9169 0.0001 0.0001 84. (0.00051) RY*( 5) N 9 s( 62.81%)p 0.55( 34.69%)d 0.04( 2.50%) 0.0000 0.0064 0.7920 0.0293 -0.0139 0.3319 0.0000 -0.0003 -0.0377 0.4849 0.0002 -0.0500 -0.0005 0.1051 0.1070 85. (0.00027) RY*( 6) N 9 s( 0.00%)p 1.00( 4.03%)d23.83( 95.97%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 -0.0550 0.1930 0.0000 0.0001 -0.9796 0.0000 0.0115 0.0000 0.0001 86. (0.00003) RY*( 7) N 9 s( 29.16%)p 1.00( 29.22%)d 1.43( 41.63%) 87. (0.00001) RY*( 8) N 9 s( 98.90%)p 0.01( 0.54%)d 0.01( 0.55%) 88. (0.00000) RY*( 9) N 9 s( 4.00%)p 3.77( 15.10%)d20.23( 80.90%) 89. (0.00000) RY*(10) N 9 s( 0.32%)p17.18( 5.52%)d99.99( 94.16%) 90. (0.00282) RY*( 1) H 10 s( 99.98%)p 0.00( 0.02%) 0.0103 0.9999 -0.0019 0.0000 0.0121 91. (0.00051) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) 0.0088 -0.0053 -0.9597 0.0001 0.2808 92. (0.00023) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 1.0000 -0.0001 93. (0.00001) RY*( 4) H 10 s( 0.11%)p99.99( 99.89%) 94. (0.00242) RY*( 1) N 11 s( 0.10%)p99.99( 84.47%)d99.99( 15.43%) 0.0000 0.0086 0.0218 -0.0201 -0.0036 -0.2990 -0.0088 -0.6002 -0.0146 -0.6283 0.0479 -0.1688 0.2549 -0.0941 -0.2229 95. (0.00205) RY*( 2) N 11 s( 6.17%)p 9.13( 56.36%)d 6.07( 37.46%) 0.0000 -0.0061 0.2299 -0.0939 0.0183 0.0214 -0.0068 0.5940 -0.0022 -0.4582 -0.4609 0.0377 0.2417 0.2067 -0.2443 96. (0.00120) RY*( 3) N 11 s( 3.35%)p27.03( 90.52%)d 1.83( 6.14%) 0.0000 -0.0288 0.1624 0.0792 -0.0112 0.9077 0.0190 -0.1189 -0.0073 -0.2580 0.1205 -0.0726 -0.0415 -0.1938 -0.0476 97. (0.00047) RY*( 4) N 11 s( 55.52%)p 0.37( 20.63%)d 0.43( 23.85%) 0.0000 0.0045 0.7425 -0.0630 0.0136 0.0292 -0.0028 -0.3397 0.0008 0.2998 -0.0754 0.0274 0.0846 0.4732 -0.0313 98. (0.00022) RY*( 5) N 11 s( 26.32%)p 0.95( 24.93%)d 1.85( 48.75%) 0.0000 0.0083 0.5073 0.0760 0.0196 -0.2557 -0.0300 0.3250 0.0095 -0.2774 0.5671 -0.0373 -0.2722 -0.2061 0.2190 99. (0.00007) RY*( 6) N 11 s( 1.97%)p 2.73( 5.39%)d46.91( 92.63%) 100. (0.00002) RY*( 7) N 11 s( 12.79%)p 0.27( 3.48%)d 6.54( 83.73%) 101. (0.00003) RY*( 8) N 11 s( 14.92%)p 0.58( 8.69%)d 5.12( 76.39%) 102. (0.00001) RY*( 9) N 11 s( 78.38%)p 0.03( 2.26%)d 0.25( 19.36%) 103. (0.00001) RY*(10) N 11 s( 0.56%)p 5.90( 3.32%)d99.99( 96.12%) 104. (0.00142) RY*( 1) H 12 s( 99.50%)p 0.00( 0.50%) 0.0059 0.9975 0.0178 -0.0143 -0.0666 105. (0.00049) RY*( 2) H 12 s( 0.36%)p99.99( 99.64%) -0.0003 0.0598 0.2600 0.3856 0.8832 106. (0.00019) RY*( 3) H 12 s( 0.08%)p99.99( 99.92%) -0.0067 0.0269 -0.8943 0.4412 0.0688 107. (0.00001) RY*( 4) H 12 s( 0.15%)p99.99( 99.85%) 108. (0.00767) BD*( 1) B 1 - H 2 ( 53.75%) 0.7331* B 1 s( 38.21%)p 1.62( 61.73%)d 0.00( 0.06%) -0.0008 0.6180 0.0144 -0.0005 -0.3866 0.0101 -0.6584 0.0209 -0.1838 0.0041 0.0174 0.0048 0.0091 -0.0111 -0.0075 ( 46.25%) -0.6801* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 0.0091 0.0163 0.0046 109. (0.01340) BD*( 1) B 1 - N 5 ( 76.04%) 0.8720* B 1 s( 30.95%)p 2.22( 68.81%)d 0.01( 0.24%) -0.0003 0.5561 -0.0144 0.0016 -0.3845 -0.0496 0.6557 0.0182 0.3278 0.0075 -0.0309 -0.0107 0.0244 -0.0242 -0.0137 ( 23.96%) -0.4895* N 5 s( 38.31%)p 1.61( 61.68%)d 0.00( 0.02%) 0.0000 0.6189 0.0046 0.0002 0.3416 -0.0154 -0.7058 -0.0045 -0.0408 0.0029 -0.0053 -0.0054 0.0056 -0.0039 -0.0073 110. (0.01576) BD*( 1) B 1 - N 7 ( 75.74%) 0.8703* B 1 s( 30.40%)p 2.28( 69.36%)d 0.01( 0.25%) -0.0003 0.5510 -0.0183 0.0006 0.8303 0.0439 0.0336 -0.0274 -0.0175 -0.0070 0.0098 -0.0010 -0.0017 0.0434 -0.0224 ( 24.26%) -0.4925* N 7 s( 47.26%)p 1.12( 52.73%)d 0.00( 0.01%) 0.0000 0.6873 0.0134 0.0008 -0.7241 0.0109 -0.0430 -0.0156 0.0264 -0.0072 -0.0020 0.0005 0.0024 0.0090 -0.0068 111. (0.00882) BD*( 1) B 3 - H 4 ( 53.80%) 0.7335* B 3 s( 37.57%)p 1.66( 62.36%)d 0.00( 0.07%) -0.0009 0.6127 0.0154 -0.0005 -0.3792 0.0102 0.6808 -0.0210 -0.1258 0.0017 -0.0186 0.0035 -0.0127 -0.0106 -0.0057 ( 46.20%) -0.6797* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 0.0091 -0.0163 0.0046 112. (0.01599) BD*( 1) B 3 - N 5 ( 76.19%) 0.8729* B 3 s( 30.54%)p 2.27( 69.21%)d 0.01( 0.25%) -0.0003 0.5525 -0.0137 0.0016 -0.3793 -0.0495 -0.6400 -0.0182 0.3687 0.0058 0.0300 -0.0116 -0.0269 -0.0239 -0.0124 ( 23.81%) -0.4880* N 5 s( 37.97%)p 1.63( 62.02%)d 0.00( 0.02%) 0.0000 0.6161 0.0043 0.0002 0.3457 -0.0153 0.7073 0.0045 0.0112 0.0025 0.0053 -0.0052 -0.0056 -0.0039 -0.0078 113. (0.22231) BD*( 2) B 3 - N 5 ( 89.45%) 0.9458* B 3 s( 1.03%)p95.20( 98.49%)d 0.46( 0.48%) -0.0014 -0.1005 0.0156 -0.0007 0.1586 0.0033 0.3466 0.0013 0.9155 -0.0385 -0.0189 -0.0203 -0.0555 0.0091 0.0290 ( 10.55%) -0.3247* N 5 s( 0.05%)p99.99( 99.94%)d 0.26( 0.01%) 0.0004 -0.0219 -0.0049 0.0006 0.0823 0.0018 -0.0369 -0.0003 0.9956 -0.0074 -0.0001 0.0040 0.0007 -0.0004 -0.0107 114. (0.01522) BD*( 1) B 3 - N 11 ( 75.78%) 0.8705* B 3 s( 30.85%)p 2.23( 68.90%)d 0.01( 0.25%) -0.0003 0.5551 -0.0191 0.0007 0.8245 0.0438 -0.0509 0.0274 -0.0623 -0.0052 -0.0089 0.0000 0.0045 0.0430 -0.0238 ( 24.22%) -0.4922* N 11 s( 47.26%)p 1.12( 52.73%)d 0.00( 0.01%) 0.0000 0.6873 0.0134 0.0008 -0.7241 0.0109 0.0429 0.0156 0.0264 -0.0072 0.0020 0.0005 -0.0024 0.0090 -0.0068 115. (0.01145) BD*( 1) N 5 - H 6 ( 28.20%) 0.5310* N 5 s( 23.59%)p 3.24( 76.37%)d 0.00( 0.03%) -0.0002 0.4856 -0.0115 -0.0003 -0.8699 -0.0141 0.0004 0.0000 0.0825 0.0097 0.0000 0.0026 0.0000 0.0122 -0.0122 ( 71.80%) -0.8474* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0296 0.0000 -0.0012 116. (0.01744) BD*( 1) N 7 - H 8 ( 28.48%) 0.5337* N 7 s( 27.35%)p 2.66( 72.62%)d 0.00( 0.03%) 0.0002 -0.5229 0.0060 0.0003 -0.5132 -0.0072 0.5365 0.0052 0.4182 0.0029 0.0104 0.0093 -0.0104 -0.0026 0.0019 ( 71.52%) -0.8457* H 8 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0049 0.0168 -0.0207 -0.0146 117. (0.03351) BD*( 1) N 7 - N 9 ( 48.77%) 0.6984* N 7 s( 24.34%)p 3.10( 75.57%)d 0.00( 0.09%) 0.0000 -0.4930 0.0202 0.0008 -0.4337 -0.0399 -0.7158 -0.0176 -0.2309 -0.0054 -0.0187 -0.0047 -0.0129 0.0107 0.0160 ( 51.23%) -0.7158* N 9 s( 24.16%)p 3.13( 75.71%)d 0.01( 0.13%) 0.0000 -0.4912 0.0172 -0.0004 0.4232 -0.0129 0.7048 0.0469 0.2802 0.0160 -0.0304 -0.0101 -0.0064 0.0032 0.0154 118. (0.02203) BD*( 1) N 9 - H 10 ( 30.32%) 0.5507* N 9 s( 24.96%)p 3.00( 74.95%)d 0.00( 0.09%) 0.0002 -0.4994 -0.0142 -0.0008 -0.0055 -0.0288 0.0000 0.0000 -0.8652 -0.0108 0.0000 0.0175 0.0000 0.0001 -0.0238 ( 69.68%) -0.8347* H 10 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0099 0.0003 0.0000 0.0325 119. (0.03352) BD*( 1) N 9 - N 11 ( 51.23%) 0.7158* N 9 s( 24.16%)p 3.13( 75.71%)d 0.01( 0.13%) 0.0000 0.4912 -0.0172 0.0004 -0.4232 0.0129 0.7049 0.0469 -0.2802 -0.0160 -0.0304 0.0101 -0.0064 -0.0032 -0.0154 ( 48.77%) -0.6983* N 11 s( 24.35%)p 3.10( 75.56%)d 0.00( 0.09%) 0.0000 0.4930 -0.0202 -0.0008 0.4338 0.0399 -0.7157 -0.0176 0.2308 0.0054 -0.0187 0.0047 -0.0129 -0.0107 -0.0160 120. (0.01745) BD*( 1) N 11 - H 12 ( 28.48%) 0.5337* N 11 s( 27.35%)p 2.66( 72.62%)d 0.00( 0.03%) 0.0002 -0.5229 0.0060 0.0003 -0.5131 -0.0072 -0.5366 -0.0052 0.4183 0.0028 -0.0104 0.0093 0.0104 -0.0026 0.0019 ( 71.52%) -0.8457* H 12 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0049 0.0168 0.0207 -0.0146 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 ======================================================================================== 2. BD ( 1) B 1 - N 5 76.4 118.8 67.3 122.8 9.9 92.8 294.7 11.5 3. BD ( 1) B 1 - N 7 91.8 2.0 91.6 0.4 1.6 88.5 184.7 2.7 4. BD ( 1) B 3 - H 4 104.1 119.9 99.3 119.2 4.8 -- -- -- 5. BD ( 1) B 3 - N 5 76.4 241.2 64.5 236.9 12.6 89.0 65.1 15.1 6. BD ( 2) B 3 - N 5 76.4 241.2 156.4 245.0 80.0 174.7 156.1 76.9 7. BD ( 1) B 3 - N 11 91.8 358.0 94.4 358.4 2.7 88.5 175.3 2.7 8. BD ( 1) N 5 - H 6 86.7 180.0 84.0 180.0 2.7 -- -- -- 9. BD ( 1) N 7 - H 8 118.8 312.1 119.3 313.8 1.6 -- -- -- 10. BD ( 1) N 7 - N 9 73.5 59.0 74.9 57.1 2.2 109.1 241.4 3.4 11. BD ( 1) N 9 - H 10 2.7 179.9 2.2 0.0 4.9 -- -- -- 12. BD ( 1) N 9 - N 11 106.5 121.0 109.1 118.6 3.4 74.9 302.9 2.3 13. BD ( 1) N 11 - H 12 118.8 47.9 119.3 46.2 1.6 -- -- -- 20. LP*( 1) B 1 -- -- 158.0 101.3 -- -- -- -- 21. LP ( 1) N 7 -- -- 28.1 288.9 -- -- -- -- 22. LP ( 1) N 9 -- -- 110.8 0.0 -- -- -- -- 23. LP ( 1) N 11 -- -- 28.1 71.1 -- -- -- -- 113. BD*( 2) B 3 - N 5 76.4 241.2 156.4 245.0 80.0 174.7 156.1 76.9 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) B 1 - H 2 / 52. RY*( 1) N 5 0.68 1.77 0.031 1. BD ( 1) B 1 - H 2 / 67. RY*( 2) N 7 0.56 2.16 0.031 1. BD ( 1) B 1 - H 2 /112. BD*( 1) B 3 - N 5 3.15 0.89 0.047 1. BD ( 1) B 1 - H 2 /117. BD*( 1) N 7 - N 9 5.14 0.71 0.054 2. BD ( 1) B 1 - N 5 / 20. LP*( 1) B 1 1.47 0.69 0.032 2. BD ( 1) B 1 - N 5 / 40. RY*( 3) B 3 1.17 1.24 0.034 2. BD ( 1) B 1 - N 5 /111. BD*( 1) B 3 - H 4 2.26 1.18 0.046 2. BD ( 1) B 1 - N 5 /112. BD*( 1) B 3 - N 5 4.30 1.16 0.063 2. BD ( 1) B 1 - N 5 /113. BD*( 2) B 3 - N 5 1.15 0.75 0.028 2. BD ( 1) B 1 - N 5 /114. BD*( 1) B 3 - N 11 0.87 1.20 0.029 2. BD ( 1) B 1 - N 5 /115. BD*( 1) N 5 - H 6 1.39 1.17 0.036 2. BD ( 1) B 1 - N 5 /116. BD*( 1) N 7 - H 8 2.30 1.17 0.046 3. BD ( 1) B 1 - N 7 / 80. RY*( 1) N 9 0.85 1.60 0.033 3. BD ( 1) B 1 - N 7 / 81. RY*( 2) N 9 0.79 1.74 0.033 3. BD ( 1) B 1 - N 7 /115. BD*( 1) N 5 - H 6 1.88 1.22 0.043 3. BD ( 1) B 1 - N 7 /116. BD*( 1) N 7 - H 8 1.88 1.22 0.043 4. BD ( 1) B 3 - H 4 / 52. RY*( 1) N 5 0.66 1.76 0.031 4. BD ( 1) B 3 - H 4 / 95. RY*( 2) N 11 0.55 2.16 0.031 4. BD ( 1) B 3 - H 4 /109. BD*( 1) B 1 - N 5 3.06 0.89 0.047 4. BD ( 1) B 3 - H 4 /113. BD*( 2) B 3 - N 5 0.58 0.48 0.016 4. BD ( 1) B 3 - H 4 /119. BD*( 1) N 9 - N 11 5.17 0.70 0.054 5. BD ( 1) B 3 - N 5 / 20. LP*( 1) B 1 1.34 0.69 0.030 5. BD ( 1) B 3 - N 5 / 25. RY*( 2) B 1 1.34 1.19 0.036 5. BD ( 1) B 3 - N 5 /108. BD*( 1) B 1 - H 2 2.14 1.18 0.045 5. BD ( 1) B 3 - N 5 /109. BD*( 1) B 1 - N 5 3.96 1.16 0.061 5. BD ( 1) B 3 - N 5 /110. BD*( 1) B 1 - N 7 0.82 1.20 0.028 5. BD ( 1) B 3 - N 5 /113. BD*( 2) B 3 - N 5 1.36 0.74 0.030 5. BD ( 1) B 3 - N 5 /115. BD*( 1) N 5 - H 6 1.32 1.17 0.035 5. BD ( 1) B 3 - N 5 /120. BD*( 1) N 11 - H 12 2.34 1.17 0.047 6. BD ( 2) B 3 - N 5 / 20. LP*( 1) B 1 47.94 0.29 0.112 6. BD ( 2) B 3 - N 5 / 26. RY*( 3) B 1 0.89 1.85 0.038 6. BD ( 2) B 3 - N 5 / 63. RY*( 2) H 6 0.74 2.56 0.041 6. BD ( 2) B 3 - N 5 /109. BD*( 1) B 1 - N 5 0.97 0.77 0.025 6. BD ( 2) B 3 - N 5 /113. BD*( 2) B 3 - N 5 1.49 0.35 0.021 7. BD ( 1) B 3 - N 11 / 80. RY*( 1) N 9 0.85 1.60 0.033 7. BD ( 1) B 3 - N 11 / 81. RY*( 2) N 9 0.79 1.74 0.033 7. BD ( 1) B 3 - N 11 /115. BD*( 1) N 5 - H 6 1.90 1.22 0.043 7. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.84 1.22 0.042 8. BD ( 1) N 5 - H 6 / 24. RY*( 1) B 1 1.03 1.36 0.034 8. BD ( 1) N 5 - H 6 /109. BD*( 1) B 1 - N 5 1.02 1.10 0.030 8. BD ( 1) N 5 - H 6 /110. BD*( 1) B 1 - N 7 1.76 1.14 0.040 8. BD ( 1) N 5 - H 6 /112. BD*( 1) B 3 - N 5 1.05 1.10 0.030 8. BD ( 1) N 5 - H 6 /114. BD*( 1) B 3 - N 11 1.71 1.14 0.039 9. BD ( 1) N 7 - H 8 / 24. RY*( 1) B 1 0.61 1.38 0.026 9. BD ( 1) N 7 - H 8 / 80. RY*( 1) N 9 1.26 1.51 0.039 9. BD ( 1) N 7 - H 8 /109. BD*( 1) B 1 - N 5 1.15 1.13 0.032 9. BD ( 1) N 7 - H 8 /110. BD*( 1) B 1 - N 7 1.04 1.16 0.031 9. BD ( 1) N 7 - H 8 /118. BD*( 1) N 9 - H 10 0.58 1.10 0.023 9. BD ( 1) N 7 - H 8 /119. BD*( 1) N 9 - N 11 1.57 0.94 0.034 10. BD ( 1) N 7 - N 9 / 24. RY*( 1) B 1 0.71 1.51 0.029 10. BD ( 1) N 7 - N 9 / 25. RY*( 2) B 1 0.60 1.28 0.025 10. BD ( 1) N 7 - N 9 / 94. RY*( 1) N 11 0.84 1.76 0.034 10. BD ( 1) N 7 - N 9 /108. BD*( 1) B 1 - H 2 0.87 1.28 0.030 10. BD ( 1) N 7 - N 9 /110. BD*( 1) B 1 - N 7 0.97 1.29 0.032 10. BD ( 1) N 7 - N 9 /120. BD*( 1) N 11 - H 12 0.82 1.26 0.029 11. BD ( 1) N 9 - H 10 / 66. RY*( 1) N 7 0.90 1.61 0.034 11. BD ( 1) N 9 - H 10 / 94. RY*( 1) N 11 0.90 1.61 0.034 11. BD ( 1) N 9 - H 10 /110. BD*( 1) B 1 - N 7 0.95 1.14 0.029 11. BD ( 1) N 9 - H 10 /114. BD*( 1) B 3 - N 11 0.95 1.14 0.029 11. BD ( 1) N 9 - H 10 /116. BD*( 1) N 7 - H 8 1.02 1.11 0.030 11. BD ( 1) N 9 - H 10 /120. BD*( 1) N 11 - H 12 1.02 1.11 0.030 12. BD ( 1) N 9 - N 11 / 40. RY*( 3) B 3 0.70 1.33 0.027 12. BD ( 1) N 9 - N 11 / 66. RY*( 1) N 7 0.84 1.76 0.034 12. BD ( 1) N 9 - N 11 /111. BD*( 1) B 3 - H 4 0.86 1.27 0.030 12. BD ( 1) N 9 - N 11 /114. BD*( 1) B 3 - N 11 0.97 1.29 0.032 12. BD ( 1) N 9 - N 11 /116. BD*( 1) N 7 - H 8 0.82 1.26 0.029 13. BD ( 1) N 11 - H 12 / 80. RY*( 1) N 9 1.26 1.51 0.039 13. BD ( 1) N 11 - H 12 /112. BD*( 1) B 3 - N 5 1.19 1.12 0.033 13. BD ( 1) N 11 - H 12 /114. BD*( 1) B 3 - N 11 1.07 1.16 0.032 13. BD ( 1) N 11 - H 12 /117. BD*( 1) N 7 - N 9 1.57 0.94 0.034 13. BD ( 1) N 11 - H 12 /118. BD*( 1) N 9 - H 10 0.58 1.10 0.023 14. CR ( 1) B 1 /112. BD*( 1) B 3 - N 5 1.95 7.13 0.106 14. CR ( 1) B 1 /115. BD*( 1) N 5 - H 6 0.93 7.15 0.073 14. CR ( 1) B 1 /116. BD*( 1) N 7 - H 8 1.44 7.15 0.091 14. CR ( 1) B 1 /117. BD*( 1) N 7 - N 9 1.24 6.95 0.084 15. CR ( 1) B 3 /109. BD*( 1) B 1 - N 5 1.90 7.14 0.104 15. CR ( 1) B 3 /115. BD*( 1) N 5 - H 6 0.93 7.15 0.073 15. CR ( 1) B 3 /119. BD*( 1) N 9 - N 11 1.24 6.95 0.084 15. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 1.44 7.14 0.091 16. CR ( 1) N 5 / 24. RY*( 1) B 1 0.89 14.87 0.103 16. CR ( 1) N 5 / 25. RY*( 2) B 1 1.25 14.65 0.121 16. CR ( 1) N 5 / 38. RY*( 1) B 3 0.80 15.26 0.098 16. CR ( 1) N 5 / 40. RY*( 3) B 3 1.23 14.69 0.120 16. CR ( 1) N 5 /109. BD*( 1) B 1 - N 5 0.61 14.62 0.084 16. CR ( 1) N 5 /112. BD*( 1) B 3 - N 5 0.60 14.61 0.084 16. CR ( 1) N 5 /113. BD*( 2) B 3 - N 5 0.64 14.20 0.090 17. CR ( 1) N 7 / 25. RY*( 2) B 1 1.93 14.71 0.151 17. CR ( 1) N 7 / 27. RY*( 4) B 1 0.63 15.52 0.088 17. CR ( 1) N 7 / 81. RY*( 2) N 9 0.60 15.20 0.085 17. CR ( 1) N 7 /110. BD*( 1) B 1 - N 7 1.39 14.71 0.128 18. CR ( 1) N 9 /110. BD*( 1) B 1 - N 7 0.86 14.77 0.101 18. CR ( 1) N 9 /114. BD*( 1) B 3 - N 11 0.86 14.77 0.101 19. CR ( 1) N 11 / 40. RY*( 3) B 3 1.89 14.75 0.149 19. CR ( 1) N 11 / 41. RY*( 4) B 3 0.65 15.50 0.089 19. CR ( 1) N 11 / 81. RY*( 2) N 9 0.60 15.20 0.085 19. CR ( 1) N 11 /114. BD*( 1) B 3 - N 11 1.39 14.71 0.128 20. LP*( 1) B 1 / 30. RY*( 7) B 1 1.09 1.27 0.075 20. LP*( 1) B 1 /109. BD*( 1) B 1 - N 5 1.08 0.48 0.045 20. LP*( 1) B 1 /113. BD*( 2) B 3 - N 5 5.95 0.06 0.030 21. LP ( 1) N 7 / 20. LP*( 1) B 1 67.63 0.25 0.121 21. LP ( 1) N 7 / 26. RY*( 3) B 1 0.73 1.82 0.035 21. LP ( 1) N 7 / 30. RY*( 7) B 1 0.70 1.53 0.031 21. LP ( 1) N 7 / 77. RY*( 2) H 8 0.96 2.52 0.047 21. LP ( 1) N 7 / 82. RY*( 3) N 9 0.76 2.22 0.039 21. LP ( 1) N 7 /118. BD*( 1) N 9 - H 10 3.30 0.70 0.046 21. LP ( 1) N 7 /119. BD*( 1) N 9 - N 11 5.79 0.54 0.053 22. LP ( 1) N 9 / 67. RY*( 2) N 7 0.91 2.10 0.039 22. LP ( 1) N 9 / 91. RY*( 2) H 10 0.90 2.81 0.045 22. LP ( 1) N 9 / 95. RY*( 2) N 11 0.91 2.10 0.039 22. LP ( 1) N 9 /110. BD*( 1) B 1 - N 7 4.66 0.87 0.057 22. LP ( 1) N 9 /114. BD*( 1) B 3 - N 11 4.65 0.87 0.057 22. LP ( 1) N 9 /116. BD*( 1) N 7 - H 8 1.49 0.84 0.032 22. LP ( 1) N 9 /120. BD*( 1) N 11 - H 12 1.49 0.84 0.032 23. LP ( 1) N 11 / 38. RY*( 1) B 3 0.79 1.37 0.031 23. LP ( 1) N 11 / 39. RY*( 2) B 3 0.70 1.40 0.030 23. LP ( 1) N 11 / 44. RY*( 7) B 3 0.69 1.53 0.031 23. LP ( 1) N 11 / 82. RY*( 3) N 9 0.76 2.22 0.039 23. LP ( 1) N 11 /105. RY*( 2) H 12 0.96 2.52 0.047 23. LP ( 1) N 11 /113. BD*( 2) B 3 - N 5 51.06 0.31 0.114 23. LP ( 1) N 11 /117. BD*( 1) N 7 - N 9 5.79 0.54 0.053 23. LP ( 1) N 11 /118. BD*( 1) N 9 - H 10 3.30 0.70 0.046 113. BD*( 2) B 3 - N 5 / 38. RY*( 1) B 3 1.07 1.06 0.089 113. BD*( 2) B 3 - N 5 / 44. RY*( 7) B 3 0.55 1.22 0.069 113. BD*( 2) B 3 - N 5 /112. BD*( 1) B 3 - N 5 1.67 0.41 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B2N4) 1. BD ( 1) B 1 - H 2 1.97992 -0.40264 117(v),112(v),52(v),67(v) 2. BD ( 1) B 1 - N 5 1.98166 -0.67394 112(g),116(v),111(v),20(g) 115(g),113(g),40(v),114(v) 3. BD ( 1) B 1 - N 7 1.99134 -0.72345 116(g),115(v),80(v),81(v) 4. BD ( 1) B 3 - H 4 1.97698 -0.40153 119(v),109(v),52(v),113(g) 95(v) 5. BD ( 1) B 3 - N 5 1.98210 -0.66889 109(g),120(v),108(v),20(v) 113(g),25(v),115(g),110(v) 6. BD ( 2) B 3 - N 5 1.83561 -0.27328 20(v),113(g),109(g),26(v) 63(v) 7. BD ( 1) B 3 - N 11 1.99056 -0.72341 115(v),120(g),80(v),81(v) 8. BD ( 1) N 5 - H 6 1.98482 -0.61220 110(v),114(v),112(g),24(v) 109(g) 9. BD ( 1) N 7 - H 8 1.98640 -0.63372 119(v),80(v),109(v),110(g) 24(v),118(v) 10. BD ( 1) N 7 - N 9 1.99131 -0.76510 110(g),108(v),94(v),120(v) 24(v),25(v) 11. BD ( 1) N 9 - H 10 1.98532 -0.61517 120(v),116(v),114(v),110(v) 66(v),94(v) 12. BD ( 1) N 9 - N 11 1.99131 -0.76508 114(g),111(v),66(v),116(v) 40(v) 13. BD ( 1) N 11 - H 12 1.98640 -0.63371 117(v),80(v),112(v),114(g) 118(v) 14. CR ( 1) B 1 1.99909 -6.64800 112(v),116(v),117(v),115(v) 15. CR ( 1) B 3 1.99910 -6.64791 109(v),120(v),119(v),115(v) 16. CR ( 1) N 5 1.99943 -14.12670 25(v),40(v),24(v),38(v) 113(g),109(g),112(g),20(v) 17. CR ( 1) N 7 1.99938 -14.18606 25(v),110(g),27(v),81(v) 18. CR ( 1) N 9 1.99966 -14.24227 110(v),114(v) 19. CR ( 1) N 11 1.99938 -14.18606 40(v),114(g),41(v),81(v) 20. LP*( 1) B 1 0.39017 0.01673 113(v),30(g),109(g) 21. LP ( 1) N 7 1.74530 -0.23648 20(v),119(v),118(v),77(v) 82(v),26(v),30(v) 22. LP ( 1) N 9 1.96806 -0.34580 110(v),114(v),120(v),116(v) 67(v),95(v),91(v) 23. LP ( 1) N 11 1.74529 -0.23648 113(v),117(v),118(v),105(v) 38(v),82(v),39(v),44(v) 24. RY*( 1) B 1 0.00326 0.74819 25. RY*( 2) B 1 0.00239 0.51924 26. RY*( 3) B 1 0.00162 1.57873 27. RY*( 4) B 1 0.00073 1.32908 28. RY*( 5) B 1 0.00032 1.26331 29. RY*( 6) B 1 0.00019 2.63906 30. RY*( 7) B 1 0.00007 1.29101 31. RY*( 8) B 1 0.00005 1.85334 32. RY*( 9) B 1 0.00001 1.41267 33. RY*( 10) B 1 0.00000 1.98746 34. RY*( 1) H 2 0.00037 0.73867 35. RY*( 2) H 2 0.00001 2.52781 36. RY*( 3) H 2 0.00001 2.77569 37. RY*( 4) H 2 0.00001 2.28162 38. RY*( 1) B 3 0.00364 1.13293 39. RY*( 2) B 3 0.00297 1.16528 40. RY*( 3) B 3 0.00236 0.56390 41. RY*( 4) B 3 0.00074 1.31268 42. RY*( 5) B 3 0.00032 1.25022 43. RY*( 6) B 3 0.00019 2.64769 44. RY*( 7) B 3 0.00007 1.29415 45. RY*( 8) B 3 0.00005 1.84910 46. RY*( 9) B 3 0.00001 1.41292 47. RY*( 10) B 3 0.00000 1.98662 48. RY*( 1) H 4 0.00037 0.73866 49. RY*( 2) H 4 0.00001 2.52781 50. RY*( 3) H 4 0.00001 2.77569 51. RY*( 4) H 4 0.00001 2.28163 52. RY*( 1) N 5 0.00169 1.36240 53. RY*( 2) N 5 0.00088 1.11185 54. RY*( 3) N 5 0.00048 1.03310 55. RY*( 4) N 5 0.00013 1.66320 56. RY*( 5) N 5 0.00003 2.02887 57. RY*( 6) N 5 0.00002 2.51808 58. RY*( 7) N 5 0.00002 1.91993 59. RY*( 8) N 5 0.00002 2.40816 60. RY*( 9) N 5 0.00001 3.87119 61. RY*( 10) N 5 0.00001 2.23868 62. RY*( 1) H 6 0.00090 0.71022 63. RY*( 2) H 6 0.00040 2.28854 64. RY*( 3) H 6 0.00034 2.48336 65. RY*( 4) H 6 0.00001 3.00504 66. RY*( 1) N 7 0.00242 0.99905 67. RY*( 2) N 7 0.00205 1.75848 68. RY*( 3) N 7 0.00120 1.16632 69. RY*( 4) N 7 0.00047 1.55821 70. RY*( 5) N 7 0.00022 1.80689 71. RY*( 6) N 7 0.00007 2.09964 72. RY*( 7) N 7 0.00002 2.39659 73. RY*( 8) N 7 0.00003 2.23368 74. RY*( 9) N 7 0.00001 3.48884 75. RY*( 10) N 7 0.00001 2.21458 76. RY*( 1) H 8 0.00142 0.59715 77. RY*( 2) H 8 0.00049 2.28715 78. RY*( 3) H 8 0.00019 2.52652 79. RY*( 4) H 8 0.00001 3.02400 80. RY*( 1) N 9 0.00593 0.88026 81. RY*( 2) N 9 0.00217 1.01297 82. RY*( 3) N 9 0.00184 1.98146 83. RY*( 4) N 9 0.00059 2.02334 84. RY*( 5) N 9 0.00051 1.25950 85. RY*( 6) N 9 0.00027 2.27471 86. RY*( 7) N 9 0.00003 1.78585 87. RY*( 8) N 9 0.00001 3.77532 88. RY*( 9) N 9 0.00000 1.89960 89. RY*( 10) N 9 0.00000 2.24232 90. RY*( 1) H 10 0.00282 0.63216 91. RY*( 2) H 10 0.00051 2.46450 92. RY*( 3) H 10 0.00023 2.40004 93. RY*( 4) H 10 0.00001 2.95617 94. RY*( 1) N 11 0.00242 0.99909 95. RY*( 2) N 11 0.00205 1.75855 96. RY*( 3) N 11 0.00120 1.16622 97. RY*( 4) N 11 0.00047 1.55808 98. RY*( 5) N 11 0.00022 1.80699 99. RY*( 6) N 11 0.00007 2.09958 100. RY*( 7) N 11 0.00002 2.39668 101. RY*( 8) N 11 0.00003 2.23378 102. RY*( 9) N 11 0.00001 3.48861 103. RY*( 10) N 11 0.00001 2.21454 104. RY*( 1) H 12 0.00142 0.59721 105. RY*( 2) H 12 0.00049 2.28716 106. RY*( 3) H 12 0.00019 2.52649 107. RY*( 4) H 12 0.00001 3.02401 108. BD*( 1) B 1 - H 2 0.00767 0.51041 109. BD*( 1) B 1 - N 5 0.01340 0.49248 110. BD*( 1) B 1 - N 7 0.01576 0.52850 111. BD*( 1) B 3 - H 4 0.00882 0.50988 112. BD*( 1) B 3 - N 5 0.01599 0.48665 113. BD*( 2) B 3 - N 5 0.22231 0.07514 20(v),112(g),38(g),44(g) 114. BD*( 1) B 3 - N 11 0.01522 0.52795 115. BD*( 1) N 5 - H 6 0.01145 0.49879 116. BD*( 1) N 7 - H 8 0.01744 0.49710 117. BD*( 1) N 7 - N 9 0.03351 0.30237 118. BD*( 1) N 9 - H 10 0.02203 0.46842 119. BD*( 1) N 9 - N 11 0.03352 0.30234 120. BD*( 1) N 11 - H 12 0.01745 0.49708 ------------------------------- Total Lewis 43.11840 ( 97.9964%) Valence non-Lewis 0.82474 ( 1.8744%) Rydberg non-Lewis 0.05686 ( 0.1292%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-14-33-1\SP\RB3LYP\6-31G(d,p)\B2H6N4\SCAN-USER-1\21-Jan-20 13\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\C6H5BH opt imization\\0,1\B,0,-0.75190628,1.22542359,0.10056383\H,0,-1.32852004,2 .23011875,0.39150623\B,0,-0.75188463,-1.22542957,0.10058605\H,0,-1.328 48952,-2.23011831,0.39156768\N,0,-1.42605161,-0.00000291,-0.23702212\H ,0,-2.43330551,0.00001884,-0.29490872\N,0,0.65835187,1.17633523,0.1444 9303\H,0,1.25063618,1.83263931,0.63033921\N,0,1.36516991,0.00002793,-0 .26229386\H,0,1.31727974,-0.00003502,-1.28197705\N,0,0.65836796,-1.176 33409,0.14445101\H,0,1.25048674,-1.8327767,0.63032684\\Version=EM64L-G 09RevC.01\State=1-A\HF=-272.418029\RMSD=7.005e-09\Dipole=0.0669606,-0. 0000292,0.0060478\Quadrupole=0.7456106,-0.6274429,-0.1181677,0.0000806 ,0.6737626,-0.0000629\PG=C01 [X(B2H6N4)]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVEYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 9.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 17:54:17 2013.