Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72430/Gau-11458.inp -scrdir=/home/scan-user-1/run/72430/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11459. 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-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3874344.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------- NH3BH3 Energy ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.25499 0.16988 1.15838 H -1.25502 0.91824 -0.72631 H -1.25486 -1.08817 -0.43205 H 1.08854 -0.14052 -0.95794 H 1.0885 0.89989 0.35725 H 1.08852 -0.75932 0.60067 B -0.94152 -0.00001 -0.00001 N 0.74384 0.00001 0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.254993 0.169879 1.158380 2 1 0 -1.255016 0.918239 -0.726312 3 1 0 -1.254860 -1.088168 -0.432051 4 1 0 1.088538 -0.140524 -0.957936 5 1 0 1.088499 0.899885 0.357251 6 1 0 1.088518 -0.759318 0.600668 7 5 0 -0.941516 -0.000008 -0.000013 8 7 0 0.743842 0.000007 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027833 0.000000 3 H 2.027844 2.027871 0.000000 4 H 3.172898 2.582028 2.581879 0.000000 5 H 2.581990 2.581958 3.172805 1.676952 0.000000 6 H 2.581955 3.172889 2.581874 1.676948 1.676964 7 B 1.212024 1.212011 1.211996 2.249107 2.249090 8 N 2.316467 2.316489 2.316379 1.027727 1.027712 6 7 8 6 H 0.000000 7 B 2.249091 0.000000 8 N 1.027700 1.685358 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.254993 -0.169879 1.158380 2 1 0 1.255016 -0.918239 -0.726312 3 1 0 1.254860 1.088168 -0.432051 4 1 0 -1.088537 0.140524 -0.957936 5 1 0 -1.088499 -0.899885 0.357251 6 1 0 -1.088518 0.759318 0.600668 7 5 0 0.941516 0.000008 -0.000013 8 7 0 -0.743842 -0.000007 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4190812 17.2284966 17.2284242 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1378862848 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 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. Initial guess orbital symmetries: Occupied (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) 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=2651274. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241516901 A.U. after 11 cycles Convg = 0.5899D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41457 -6.67627 -0.94080 -0.54611 -0.54610 Alpha occ. eigenvalues -- -0.49797 -0.34587 -0.26675 -0.26674 Alpha virt. eigenvalues -- 0.02592 0.10393 0.10394 0.18159 0.22016 Alpha virt. eigenvalues -- 0.22017 0.24730 0.45527 0.45527 0.47668 Alpha virt. eigenvalues -- 0.65630 0.65631 0.66521 0.77394 0.79728 Alpha virt. eigenvalues -- 0.79729 0.88830 0.95517 0.95519 0.99809 Alpha virt. eigenvalues -- 1.18455 1.18456 1.43350 1.54804 1.54806 Alpha virt. eigenvalues -- 1.65033 1.76133 1.76134 1.99110 2.08692 Alpha virt. eigenvalues -- 2.15473 2.15475 2.27412 2.27414 2.29053 Alpha virt. eigenvalues -- 2.44024 2.44028 2.45322 2.67342 2.68976 Alpha virt. eigenvalues -- 2.68978 2.89200 2.89202 3.03029 3.15384 Alpha virt. eigenvalues -- 3.21204 3.21205 3.37951 3.37952 3.64044 Alpha virt. eigenvalues -- 4.10502 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41457 -6.67627 -0.94080 -0.54611 -0.54610 1 1 H 1S 0.00004 -0.00064 0.00777 0.00217 0.01959 2 2S 0.00008 0.00505 0.00799 0.00208 0.01873 3 3PX 0.00002 -0.00009 -0.00088 -0.00007 -0.00064 4 3PY 0.00000 0.00004 0.00019 0.00088 -0.00003 5 3PZ -0.00001 -0.00028 -0.00131 0.00008 -0.00047 6 2 H 1S 0.00004 -0.00064 0.00777 -0.01805 -0.00791 7 2S 0.00008 0.00505 0.00799 -0.01726 -0.00757 8 3PX 0.00002 -0.00009 -0.00088 0.00059 0.00026 9 3PY 0.00001 0.00023 0.00104 -0.00011 -0.00065 10 3PZ 0.00001 0.00018 0.00082 -0.00054 0.00052 11 3 H 1S 0.00004 -0.00064 0.00777 0.01588 -0.01168 12 2S 0.00008 0.00505 0.00799 0.01518 -0.01117 13 3PX 0.00002 -0.00009 -0.00088 -0.00052 0.00038 14 3PY -0.00001 -0.00027 -0.00123 -0.00015 0.00052 15 3PZ 0.00001 0.00011 0.00049 0.00063 0.00056 16 4 H 1S 0.00023 0.00010 0.13620 -0.03019 -0.27241 17 2S -0.00040 0.00136 0.01242 -0.01707 -0.15401 18 3PX -0.00002 0.00022 0.00491 -0.00069 -0.00620 19 3PY 0.00001 -0.00002 -0.00265 0.01174 0.00015 20 3PZ -0.00006 0.00012 0.01804 0.00061 -0.00999 21 5 H 1S 0.00023 0.00010 0.13621 -0.22082 0.16235 22 2S -0.00040 0.00136 0.01242 -0.12484 0.09179 23 3PX -0.00002 0.00022 0.00491 -0.00503 0.00370 24 3PY -0.00005 0.00012 0.01695 -0.00489 0.00899 25 3PZ 0.00002 -0.00005 -0.00673 0.00945 0.00664 26 6 H 1S 0.00023 0.00010 0.13621 0.25101 0.11005 27 2S -0.00040 0.00136 0.01242 0.14190 0.06222 28 3PX -0.00002 0.00022 0.00491 0.00571 0.00251 29 3PY 0.00004 -0.00010 -0.01430 -0.00422 -0.00983 30 3PZ 0.00004 -0.00008 -0.01131 -0.00937 0.00598 31 7 B 1S -0.00001 0.99300 -0.02682 0.00000 0.00000 32 2S -0.00018 0.05622 0.03767 0.00000 0.00000 33 2PX -0.00019 -0.00146 -0.04080 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.04475 -0.01172 35 2PZ 0.00000 0.00000 0.00000 0.01171 0.04475 36 3S -0.00070 -0.02592 -0.01934 0.00000 0.00000 37 3PX 0.00023 0.00127 0.00896 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00111 0.00029 39 3PZ 0.00000 0.00000 0.00000 -0.00029 -0.00112 40 4XX 0.00044 -0.00922 0.01302 0.00000 0.00000 41 4YY 0.00000 -0.00917 -0.00334 0.00013 -0.00068 42 4ZZ 0.00000 -0.00917 -0.00334 -0.00013 0.00069 43 4XY 0.00000 0.00000 0.00000 -0.00681 0.00178 44 4XZ 0.00000 0.00000 0.00000 -0.00178 -0.00681 45 4YZ 0.00000 0.00000 0.00000 -0.00079 -0.00014 46 8 N 1S 0.99265 -0.00009 -0.20497 0.00000 0.00000 47 2S 0.03468 0.00006 0.42933 0.00000 0.00000 48 2PX -0.00079 -0.00036 -0.05852 -0.00001 0.00001 49 2PY 0.00000 0.00000 0.00000 0.47686 -0.12484 50 2PZ 0.00000 0.00000 0.00000 0.12484 0.47686 51 3S 0.00447 0.00139 0.43969 0.00000 0.00000 52 3PX 0.00033 0.00168 -0.01867 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.24544 -0.06426 54 3PZ 0.00000 0.00000 0.00000 0.06426 0.24544 55 4XX -0.00844 -0.00058 -0.00828 0.00000 0.00000 56 4YY -0.00828 -0.00017 -0.00829 -0.00225 0.01228 57 4ZZ -0.00828 -0.00017 -0.00829 0.00225 -0.01228 58 4XY 0.00000 0.00000 0.00000 -0.01747 0.00457 59 4XZ 0.00000 0.00000 0.00000 -0.00457 -0.01747 60 4YZ 0.00000 0.00000 0.00000 0.01418 0.00259 6 7 8 9 10 O O O O V Eigenvalues -- -0.49797 -0.34587 -0.26675 -0.26674 0.02592 1 1 H 1S 0.10346 -0.13448 -0.04797 0.26749 0.01806 2 2S 0.07912 -0.14385 -0.05613 0.31304 -0.10333 3 3PX -0.00302 -0.00073 0.00087 -0.00487 0.00455 4 3PY 0.00108 -0.00085 0.00513 0.00173 0.00024 5 3PZ -0.00735 0.00577 0.00173 -0.00522 -0.00164 6 2 H 1S 0.10346 -0.13449 -0.20766 -0.17529 0.01806 7 2S 0.07912 -0.14386 -0.24301 -0.20514 -0.10334 8 3PX -0.00302 -0.00073 0.00378 0.00319 0.00455 9 3PY 0.00582 -0.00457 -0.00113 -0.00535 0.00130 10 3PZ 0.00461 -0.00362 -0.00535 0.00104 0.00103 11 3 H 1S 0.10347 -0.13446 0.25565 -0.09220 0.01806 12 2S 0.07913 -0.14384 0.29917 -0.10790 -0.10337 13 3PX -0.00302 -0.00073 -0.00466 0.00168 0.00455 14 3PY -0.00690 0.00542 -0.00413 0.00361 -0.00154 15 3PZ 0.00274 -0.00215 0.00362 0.00405 0.00061 16 4 H 1S -0.06322 -0.04123 -0.01135 0.06329 -0.07095 17 2S -0.03250 -0.06190 -0.01168 0.06514 -0.83388 18 3PX 0.00816 0.01021 0.00042 -0.00233 0.00174 19 3PY 0.00085 0.00043 -0.00144 -0.00045 -0.00175 20 3PZ -0.00581 -0.00291 -0.00044 0.00123 0.01194 21 5 H 1S -0.06322 -0.04123 0.06049 -0.02181 -0.07094 22 2S -0.03250 -0.06190 0.06226 -0.02245 -0.83384 23 3PX 0.00816 0.01021 -0.00223 0.00080 0.00174 24 3PY -0.00546 -0.00273 0.00095 -0.00093 0.01121 25 3PZ 0.00217 0.00108 -0.00093 -0.00116 -0.00445 26 6 H 1S -0.06322 -0.04123 -0.04913 -0.04147 -0.07093 27 2S -0.03250 -0.06190 -0.05056 -0.04268 -0.83379 28 3PX 0.00816 0.01021 0.00181 0.00153 0.00174 29 3PY 0.00461 0.00230 0.00017 0.00137 -0.00946 30 3PZ 0.00364 0.00182 0.00138 -0.00039 -0.00748 31 7 B 1S -0.16243 0.09195 0.00000 0.00000 -0.01390 32 2S 0.24541 -0.15894 0.00001 0.00000 0.02040 33 2PX -0.06678 -0.23440 0.00000 0.00000 0.11489 34 2PY 0.00000 0.00001 0.37403 0.01191 0.00001 35 2PZ 0.00000 0.00000 -0.01191 0.37403 0.00000 36 3S 0.16268 -0.13438 -0.00001 0.00000 0.20533 37 3PX -0.01428 -0.05091 0.00000 0.00000 0.22307 38 3PY 0.00000 0.00000 0.15848 0.00505 0.00003 39 3PZ 0.00000 0.00000 -0.00505 0.15848 -0.00001 40 4XX 0.00926 0.03109 0.00000 0.00000 -0.00555 41 4YY -0.00249 -0.01739 0.00946 -0.01869 -0.00126 42 4ZZ -0.00249 -0.01739 -0.00946 0.01869 -0.00126 43 4XY 0.00000 0.00000 0.00642 0.00021 0.00000 44 4XZ 0.00000 0.00000 -0.00020 0.00642 0.00000 45 4YZ 0.00000 0.00000 -0.02158 -0.01093 0.00000 46 8 N 1S -0.00904 -0.04834 0.00000 0.00000 -0.13261 47 2S 0.01747 0.11582 -0.00001 0.00000 0.20456 48 2PX 0.38205 0.39245 -0.00003 0.00000 -0.15554 49 2PY 0.00001 0.00000 -0.07120 -0.00227 -0.00001 50 2PZ 0.00000 -0.00001 0.00227 -0.07119 -0.00002 51 3S 0.04047 0.22149 -0.00003 0.00000 1.74879 52 3PX 0.24316 0.26766 -0.00002 0.00000 -0.27923 53 3PY 0.00001 0.00000 -0.02423 -0.00077 -0.00002 54 3PZ 0.00000 0.00000 0.00077 -0.02423 -0.00004 55 4XX 0.00403 -0.00940 0.00000 0.00000 -0.02793 56 4YY -0.00161 0.00030 0.00242 -0.00477 -0.04093 57 4ZZ -0.00161 0.00030 -0.00242 0.00477 -0.04093 58 4XY 0.00000 0.00000 0.01510 0.00048 0.00000 59 4XZ 0.00000 0.00000 -0.00048 0.01510 0.00000 60 4YZ 0.00000 0.00000 -0.00551 -0.00279 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10393 0.10394 0.18159 0.22016 0.22017 1 1 H 1S -0.00524 0.00135 -0.04107 -0.10416 0.01255 2 2S 0.03454 -0.00887 -0.25703 -1.86949 0.22529 3 3PX -0.00330 0.00085 0.01331 -0.00045 0.00005 4 3PY 0.00062 0.00216 0.00055 0.00204 0.01680 5 3PZ -0.00032 0.00042 -0.00371 0.00021 0.00248 6 2 H 1S 0.00145 -0.00521 -0.04106 0.06294 0.08394 7 2S -0.00959 0.03439 -0.25697 1.12958 1.50676 8 3PX 0.00091 -0.00329 0.01331 0.00028 0.00036 9 3PY 0.00127 0.00069 0.00295 -0.00853 0.00631 10 3PZ -0.00178 -0.00023 0.00233 0.01070 -0.00809 11 3 H 1S 0.00379 0.00385 -0.04110 0.04122 -0.09646 12 2S -0.02501 -0.02550 -0.25741 0.73977 -1.73148 13 3PX 0.00239 0.00243 0.01331 0.00018 -0.00042 14 3PY -0.00033 0.00086 -0.00349 0.00584 0.00240 15 3PZ -0.00161 0.00137 0.00139 0.01460 0.00628 16 4 H 1S 0.13561 -0.03500 0.04810 0.05422 -0.00653 17 2S 1.49902 -0.38690 0.41772 0.11979 -0.01446 18 3PX -0.00545 0.00141 0.00443 -0.01850 0.00223 19 3PY -0.00145 -0.00858 0.00032 0.00001 -0.00113 20 3PZ -0.00520 0.00003 -0.00216 -0.00100 -0.00004 21 5 H 1S -0.09812 -0.09993 0.04812 -0.02145 0.05020 22 2S -1.08464 -1.10477 0.41778 -0.04744 0.11090 23 3PX 0.00395 0.00402 0.00443 0.00732 -0.01714 24 3PY 0.00562 0.00111 -0.00203 -0.00002 -0.00102 25 3PZ 0.00449 -0.00704 0.00080 -0.00111 -0.00007 26 6 H 1S -0.03750 0.13493 0.04811 -0.03276 -0.04369 27 2S -0.41447 1.49176 0.41779 -0.07232 -0.09662 28 3PX 0.00151 -0.00543 0.00443 0.01118 0.01491 29 3PY -0.00631 0.00240 0.00171 0.00009 -0.00105 30 3PZ 0.00577 0.00488 0.00135 -0.00108 0.00003 31 7 B 1S 0.00000 0.00000 0.04367 0.00000 0.00001 32 2S 0.00000 0.00000 -0.04174 0.00000 -0.00003 33 2PX 0.00001 -0.00001 0.37391 0.00002 -0.00008 34 2PY -0.01181 -0.02806 0.00007 -0.00787 0.30502 35 2PZ 0.02806 -0.01182 -0.00001 0.30503 0.00787 36 3S 0.00004 0.00002 -0.27501 0.00004 -0.00022 37 3PX 0.00002 -0.00004 1.33353 0.00009 -0.00042 38 3PY 0.05387 0.12811 0.00032 -0.04846 1.87724 39 3PZ -0.12809 0.05385 -0.00008 1.87706 0.04845 40 4XX 0.00000 0.00000 0.00653 0.00000 0.00000 41 4YY -0.00445 -0.00017 -0.01475 0.01532 -0.00668 42 4ZZ 0.00445 0.00017 -0.01475 -0.01532 0.00668 43 4XY 0.00224 0.00531 0.00000 0.00036 -0.01400 44 4XZ -0.00531 0.00224 0.00000 -0.01400 -0.00036 45 4YZ -0.00020 0.00514 0.00000 0.00771 0.01769 46 8 N 1S 0.00000 0.00001 -0.02513 0.00000 0.00000 47 2S 0.00001 -0.00001 0.05005 0.00000 0.00000 48 2PX 0.00001 0.00000 0.33953 0.00001 -0.00004 49 2PY -0.16150 -0.38384 0.00000 0.00008 -0.00393 50 2PZ 0.38384 -0.16150 -0.00001 -0.00394 -0.00009 51 3S 0.00008 -0.00010 0.19792 0.00002 -0.00008 52 3PX 0.00001 0.00000 0.80139 0.00002 -0.00012 53 3PY -0.38609 -0.91765 -0.00003 0.00459 -0.17899 54 3PZ 0.91761 -0.38609 -0.00002 -0.17899 -0.00461 55 4XX 0.00000 0.00000 -0.03417 0.00000 0.00000 56 4YY -0.01290 -0.00050 0.00728 -0.00223 0.00097 57 4ZZ 0.01290 0.00050 0.00728 0.00223 -0.00097 58 4XY -0.00028 -0.00066 0.00001 -0.00090 0.03480 59 4XZ 0.00066 -0.00028 0.00000 0.03480 0.00090 60 4YZ -0.00058 0.01489 0.00000 -0.00112 -0.00257 16 17 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0.00000 46 8 N 1S 0.00000 -0.00004 -0.00085 0.00000 0.00000 47 2S -0.00001 0.00037 0.01497 0.00000 0.00000 48 2PX -0.00019 0.00686 0.04296 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00034 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00034 51 3S 0.00025 -0.00450 0.04234 0.00000 0.00000 52 3PX -0.00262 0.01548 0.05648 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00106 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00106 55 4XX -0.00004 0.00087 -0.00138 0.00000 0.00000 56 4YY 0.00000 -0.00010 -0.00009 0.00000 0.00000 57 4ZZ 0.00000 -0.00010 -0.00009 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00092 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00092 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.09114 37 3PX 0.00000 0.00576 38 3PY 0.00000 0.00000 0.05028 39 3PZ 0.00000 0.00000 0.00000 0.05029 40 4XX -0.00338 0.00000 0.00000 0.00000 0.00261 41 4YY 0.00282 0.00000 0.00000 0.00000 -0.00035 42 4ZZ 0.00282 0.00000 0.00000 0.00000 -0.00035 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00056 -0.00015 0.00000 0.00000 -0.00012 47 2S -0.00860 0.00181 0.00000 0.00000 0.00326 48 2PX 0.00263 0.00704 0.00000 0.00000 0.00707 49 2PY 0.00000 0.00000 -0.00261 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00261 0.00000 51 3S -0.02701 0.00956 0.00000 0.00000 0.00790 52 3PX 0.00365 0.00867 0.00000 0.00000 0.00908 53 3PY 0.00000 0.00000 -0.00341 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00341 0.00000 55 4XX 0.00106 -0.00026 0.00000 0.00000 -0.00027 56 4YY -0.00005 0.00005 0.00000 0.00000 -0.00002 57 4ZZ -0.00005 0.00005 0.00000 0.00000 -0.00002 58 4XY 0.00000 0.00000 0.00049 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00049 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00169 42 4ZZ -0.00002 0.00169 43 4XY 0.00000 0.00000 0.00018 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00013 -0.00013 0.00000 0.00000 0.00000 48 2PX -0.00046 -0.00046 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00055 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00055 0.00000 51 3S -0.00156 -0.00156 0.00000 0.00000 0.00000 52 3PX -0.00324 -0.00324 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00074 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00074 0.00000 55 4XX 0.00002 0.00002 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 47 48 49 50 46 8 N 1S 2.05958 47 2S -0.02637 0.39849 48 2PX 0.00000 0.00000 0.60680 49 2PY 0.00000 0.00000 0.00000 0.49611 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.49611 51 3S -0.03326 0.33391 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.20671 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13168 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13168 55 4XX -0.00063 -0.00619 0.00000 0.00000 0.00000 56 4YY -0.00066 -0.00489 0.00000 0.00000 0.00000 57 4ZZ -0.00066 -0.00489 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48809 52 3PX 0.00000 0.26223 53 3PY 0.00000 0.00000 0.12991 54 3PZ 0.00000 0.00000 0.00000 0.12992 55 4XX -0.00750 0.00000 0.00000 0.00000 0.00049 56 4YY -0.00494 0.00000 0.00000 0.00000 0.00009 57 4ZZ -0.00494 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00065 57 4ZZ -0.00003 0.00065 58 4XY 0.00000 0.00000 0.00111 59 4XZ 0.00000 0.00000 0.00000 0.00111 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 H 1S 0.52171 2 2S 0.58797 3 3PX 0.00092 4 3PY 0.00113 5 3PZ 0.00355 6 2 H 1S 0.52171 7 2S 0.58796 8 3PX 0.00092 9 3PY 0.00263 10 3PZ 0.00205 11 3 H 1S 0.52172 12 2S 0.58797 13 3PX 0.00092 14 3PY 0.00326 15 3PZ 0.00142 16 4 H 1S 0.50275 17 2S 0.16830 18 3PX 0.00640 19 3PY 0.00409 20 3PZ 0.01307 21 5 H 1S 0.50276 22 2S 0.16830 23 3PX 0.00640 24 3PY 0.01199 25 3PZ 0.00517 26 6 H 1S 0.50277 27 2S 0.16829 28 3PX 0.00640 29 3PY 0.00966 30 3PZ 0.00750 31 7 B 1S 1.99160 32 2S 0.51452 33 2PX 0.30903 34 2PY 0.60125 35 2PZ 0.60124 36 3S 0.34240 37 3PX 0.04406 38 3PY 0.25820 39 3PZ 0.25821 40 4XX 0.00829 41 4YY 0.01252 42 4ZZ 0.01252 43 4XY 0.00284 44 4XZ 0.00284 45 4YZ 0.00951 46 8 N 1S 1.99169 47 2S 0.78626 48 2PX 0.92468 49 2PY 0.80329 50 2PZ 0.80329 51 3S 0.85324 52 3PX 0.58416 53 3PY 0.43472 54 3PZ 0.43473 55 4XX -0.01320 56 4YY -0.01028 57 4ZZ -0.01028 58 4XY 0.00719 59 4XZ 0.00719 60 4YZ 0.00463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.764849 -0.020296 -0.020293 0.003146 -0.001277 -0.001277 2 H -0.020296 0.764828 -0.020289 -0.001277 -0.001277 0.003146 3 H -0.020293 -0.020289 0.764854 -0.001277 0.003147 -0.001277 4 H 0.003146 -0.001277 -0.001277 0.415201 -0.020342 -0.020342 5 H -0.001277 -0.001277 0.003147 -0.020342 0.415199 -0.020340 6 H -0.001277 0.003146 -0.001277 -0.020342 -0.020340 0.415186 7 B 0.417156 0.417160 0.417156 -0.017477 -0.017477 -0.017476 8 N -0.026728 -0.026726 -0.026736 0.336984 0.336983 0.336989 7 8 1 H 0.417156 -0.026728 2 H 0.417160 -0.026726 3 H 0.417156 -0.026736 4 H -0.017477 0.336984 5 H -0.017477 0.336983 6 H -0.017476 0.336989 7 B 3.589641 0.180347 8 N 0.180347 6.490183 Mulliken atomic charges: 1 1 H -0.115279 2 H -0.115269 3 H -0.115285 4 H 0.305385 5 H 0.305384 6 H 0.305391 7 B 0.030970 8 N -0.601298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314862 8 N 0.314862 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.1565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5120 Y= -0.0001 Z= 0.0000 Tot= 5.5120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3224 YY= -15.5140 ZZ= -15.5142 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5389 YY= 0.2695 ZZ= 0.2694 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1158 YYY= -0.7073 ZZZ= -1.5135 XYY= -8.1963 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.1963 YZZ= 0.7068 YYZ= 1.5135 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9074 YYYY= -34.3548 ZZZZ= -34.3547 XXXY= 0.0001 XXXZ= -0.0001 YYYX= 0.3678 YYYZ= 0.0001 ZZZX= 0.7874 ZZZY= 0.0001 XXYY= -23.7806 XXZZ= -23.7807 YYZZ= -11.4516 XXYZ= 0.0001 YYXZ= -0.7874 ZZXY= -0.3679 N-N= 4.013788628481D+01 E-N=-2.723323824647D+02 KE= 8.229897375697D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.414573 21.957569 2 O -6.676273 10.799880 3 O -0.940804 1.852449 4 O -0.546109 1.338248 5 O -0.546098 1.338237 6 O -0.497973 1.194322 7 O -0.345873 1.226534 8 O -0.266754 0.721128 9 O -0.266743 0.721119 10 V 0.025924 1.077347 11 V 0.103932 1.061722 12 V 0.103940 1.061697 13 V 0.181591 1.122119 14 V 0.220163 0.669240 15 V 0.220172 0.669231 16 V 0.247304 1.179880 17 V 0.455268 1.390113 18 V 0.455274 1.390130 19 V 0.476677 1.614561 20 V 0.656295 1.732471 21 V 0.656310 1.732481 22 V 0.665214 2.101056 23 V 0.773944 2.185440 24 V 0.797284 2.810038 25 V 0.797293 2.810057 26 V 0.888300 2.279083 27 V 0.955167 2.076577 28 V 0.955188 2.076611 29 V 0.998093 2.311638 30 V 1.184553 2.106696 31 V 1.184563 2.106700 32 V 1.433501 2.610005 33 V 1.548040 2.506473 34 V 1.548061 2.506487 35 V 1.650334 2.810639 36 V 1.761326 2.730401 37 V 1.761336 2.730411 38 V 1.991104 2.887560 39 V 2.086923 2.772359 40 V 2.154727 3.397926 41 V 2.154747 3.397924 42 V 2.274117 3.119153 43 V 2.274144 3.119198 44 V 2.290533 3.606598 45 V 2.440240 3.303461 46 V 2.440275 3.303508 47 V 2.453219 3.179528 48 V 2.673417 3.655520 49 V 2.689756 3.485862 50 V 2.689781 3.485903 51 V 2.892001 3.950000 52 V 2.892017 3.950019 53 V 3.030289 4.435187 54 V 3.153844 5.522032 55 V 3.212035 4.597369 56 V 3.212052 4.597393 57 V 3.379510 5.140707 58 V 3.379520 5.140670 59 V 3.640440 7.721426 60 V 4.105018 9.210193 Total kinetic energy from orbitals= 8.229897375697D+01 ******************************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: NH3BH3 Energy Storage needed: 11124 in NPA, 14659 in NBO (1703935600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05859 0.04275 2 H 1 S Ryd( 2S) 0.00013 0.80139 3 H 1 px Ryd( 2p) 0.00008 2.33742 4 H 1 py Ryd( 2p) 0.00002 2.34125 5 H 1 pz Ryd( 2p) 0.00028 2.88652 6 H 2 S Val( 1S) 1.05858 0.04276 7 H 2 S Ryd( 2S) 0.00013 0.80138 8 H 2 px Ryd( 2p) 0.00008 2.33743 9 H 2 py Ryd( 2p) 0.00018 2.67944 10 H 2 pz Ryd( 2p) 0.00012 2.54835 11 H 3 S Val( 1S) 1.05859 0.04276 12 H 3 S Ryd( 2S) 0.00013 0.80138 13 H 3 px Ryd( 2p) 0.00008 2.33739 14 H 3 py Ryd( 2p) 0.00025 2.82105 15 H 3 pz Ryd( 2p) 0.00005 2.40680 16 H 4 S Val( 1S) 0.55720 0.09292 17 H 4 S Ryd( 2S) 0.00102 0.55753 18 H 4 px Ryd( 2p) 0.00031 2.35113 19 H 4 py Ryd( 2p) 0.00020 2.30580 20 H 4 pz Ryd( 2p) 0.00057 2.89132 21 H 5 S Val( 1S) 0.55720 0.09294 22 H 5 S Ryd( 2S) 0.00102 0.55752 23 H 5 px Ryd( 2p) 0.00031 2.35113 24 H 5 py Ryd( 2p) 0.00053 2.82102 25 H 5 pz Ryd( 2p) 0.00025 2.37616 26 H 6 S Val( 1S) 0.55720 0.09295 27 H 6 S Ryd( 2S) 0.00102 0.55751 28 H 6 px Ryd( 2p) 0.00031 2.35115 29 H 6 py Ryd( 2p) 0.00043 2.66896 30 H 6 pz Ryd( 2p) 0.00034 2.52823 31 B 7 S Cor( 1S) 1.99946 -6.59162 32 B 7 S Val( 2S) 0.85382 0.03821 33 B 7 S Ryd( 3S) 0.00018 0.81170 34 B 7 S Ryd( 4S) 0.00001 3.57083 35 B 7 px Val( 2p) 0.39981 0.09347 36 B 7 px Ryd( 3p) 0.00132 0.48542 37 B 7 py Val( 2p) 0.95372 0.11343 38 B 7 py Ryd( 3p) 0.00093 0.45147 39 B 7 pz Val( 2p) 0.95371 0.11342 40 B 7 pz Ryd( 3p) 0.00093 0.45147 41 B 7 dxy Ryd( 3d) 0.00009 1.70169 42 B 7 dxz Ryd( 3d) 0.00009 1.70169 43 B 7 dyz Ryd( 3d) 0.00092 1.97548 44 B 7 dx2y2 Ryd( 3d) 0.00127 1.94132 45 B 7 dz2 Ryd( 3d) 0.00104 1.96408 46 N 8 S Cor( 1S) 1.99973 -14.26586 47 N 8 S Val( 2S) 1.44374 -0.67549 48 N 8 S Ryd( 3S) 0.00106 1.37648 49 N 8 S Ryd( 4S) 0.00000 3.83241 50 N 8 px Val( 2p) 1.63436 -0.30075 51 N 8 px Ryd( 3p) 0.00333 0.79604 52 N 8 py Val( 2p) 1.44585 -0.28185 53 N 8 py Ryd( 3p) 0.00044 0.76408 54 N 8 pz Val( 2p) 1.44585 -0.28186 55 N 8 pz Ryd( 3p) 0.00044 0.76408 56 N 8 dxy Ryd( 3d) 0.00101 2.12008 57 N 8 dxz Ryd( 3d) 0.00101 2.12006 58 N 8 dyz Ryd( 3d) 0.00031 2.40175 59 N 8 dx2y2 Ryd( 3d) 0.00012 2.32264 60 N 8 dz2 Ryd( 3d) 0.00025 2.37536 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05910 0.00000 1.05859 0.00051 1.05910 H 2 -0.05910 0.00000 1.05858 0.00051 1.05910 H 3 -0.05911 0.00000 1.05859 0.00051 1.05911 H 4 0.44070 0.00000 0.55720 0.00210 0.55930 H 5 0.44070 0.00000 0.55720 0.00210 0.55930 H 6 0.44070 0.00000 0.55720 0.00210 0.55930 B 7 -0.16730 1.99946 3.16105 0.00679 5.16730 N 8 -0.97749 1.99973 5.96980 0.00796 7.97749 ======================================================================= * Total * 0.00000 3.99919 13.97822 0.02259 18.00000 Natural Population -------------------------------------------------------- Core 3.99919 ( 99.9798% of 4) Valence 13.97822 ( 99.8444% of 14) Natural Minimal Basis 17.97741 ( 99.8745% of 18) Natural Rydberg Basis 0.02259 ( 0.1255% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.53) 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 17.95741 0.04259 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99919 ( 99.980% of 4) Valence Lewis 13.95822 ( 99.702% of 14) ================== ============================ Total Lewis 17.95741 ( 99.763% of 18) ----------------------------------------------------- Valence non-Lewis 0.03382 ( 0.188% of 18) Rydberg non-Lewis 0.00877 ( 0.049% of 18) ================== ============================ Total non-Lewis 0.04259 ( 0.237% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99157) BD ( 1) H 1 - B 7 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0023 -0.0159 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.2261 0.0160 -0.1184 0.0010 0.8074 -0.0066 -0.0007 0.0046 -0.0073 -0.0014 0.0287 2. (1.99157) BD ( 1) H 2 - B 7 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0126 0.0100 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2261 0.0160 -0.6400 0.0053 -0.5063 0.0042 -0.0036 -0.0029 0.0246 -0.0164 0.0027 3. (1.99157) BD ( 1) H 3 - B 7 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0150 0.0059 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2261 0.0160 0.7585 -0.0062 -0.3012 0.0025 0.0043 -0.0017 -0.0173 -0.0227 -0.0082 4. (1.99660) BD ( 1) H 4 - N 8 ( 27.67%) 0.5260* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0013 -0.0040 0.0046 -0.0314 ( 72.33%) 0.8505* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 -0.4690 0.0080 0.0001 0.3365 0.0055 -0.1185 -0.0021 0.8074 0.0140 0.0027 -0.0185 0.0034 -0.0031 -0.0113 5. (1.99660) BD ( 1) H 5 - N 8 ( 27.67%) 0.5260* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0013 -0.0040 -0.0295 0.0117 ( 72.33%) 0.8505* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 -0.4691 0.0080 0.0001 0.3365 0.0055 0.7585 0.0132 -0.3011 -0.0052 -0.0174 0.0069 0.0081 0.0068 0.0060 6. (1.99660) BD ( 1) H 6 - N 8 ( 27.67%) 0.5260* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0040 -0.0249 -0.0197 ( 72.33%) 0.8505* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 0.4691 -0.0080 -0.0001 -0.3365 -0.0055 0.6400 0.0111 0.5063 0.0088 -0.0146 -0.0116 0.0115 -0.0039 -0.0009 7. (1.99371) BD ( 1) B 7 - N 8 ( 17.89%) 0.4229* B 7 s( 15.50%)p 5.43( 84.24%)d 0.02( 0.25%) 0.0001 0.3932 -0.0202 0.0005 -0.9175 -0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0436 -0.0252 ( 82.11%) 0.9062* N 8 s( 33.91%)p 1.95( 66.09%)d 0.00( 0.00%) 0.0001 0.5821 0.0165 0.0002 0.8118 -0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0010 8. (1.99946) CR ( 1) B 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00013) RY*( 1) H 1 s( 98.22%)p 0.02( 1.78%) -0.0008 0.9911 -0.1309 -0.0038 0.0254 11. (0.00001) RY*( 2) H 1 s( 1.72%)p57.10( 98.28%) 12. (0.00001) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 13. (0.00001) RY*( 4) H 1 s( 0.09%)p99.99( 99.91%) 14. (0.00013) RY*( 1) H 2 s( 98.22%)p 0.02( 1.78%) -0.0008 0.9911 -0.1309 -0.0202 -0.0159 15. (0.00001) RY*( 2) H 2 s( 1.72%)p57.06( 98.28%) 16. (0.00001) RY*( 3) H 2 s( 0.06%)p99.99( 99.94%) 17. (0.00001) RY*( 4) H 2 s( 0.03%)p99.99( 99.97%) 18. (0.00013) RY*( 1) H 3 s( 98.22%)p 0.02( 1.78%) -0.0008 0.9910 -0.1310 0.0240 -0.0094 19. (0.00001) RY*( 2) H 3 s( 1.72%)p57.03( 98.28%) 20. (0.00001) RY*( 3) H 3 s( 0.08%)p99.99( 99.92%) 21. (0.00001) RY*( 4) H 3 s( 0.01%)p99.99( 99.99%) 22. (0.00113) RY*( 1) H 4 s( 88.41%)p 0.13( 11.59%) 0.0013 0.9403 -0.3380 -0.0059 0.0402 23. (0.00019) RY*( 2) H 4 s( 11.58%)p 7.63( 88.42%) 0.0007 0.3403 0.9318 0.0000 -0.1265 24. (0.00020) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0063 0.0171 0.9896 0.1429 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00113) RY*( 1) H 5 s( 88.41%)p 0.13( 11.59%) 0.0013 0.9403 -0.3380 0.0378 -0.0150 27. (0.00019) RY*( 2) H 5 s( 11.59%)p 7.63( 88.41%) 0.0007 0.3404 0.9319 -0.1163 0.0461 28. (0.00020) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.3690 0.9294 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00113) RY*( 1) H 6 s( 88.41%)p 0.13( 11.59%) 0.0013 0.9403 -0.3380 -0.0319 -0.0252 31. (0.00019) RY*( 2) H 6 s( 11.59%)p 7.63( 88.41%) 0.0007 0.3404 0.9319 0.0982 0.0777 32. (0.00020) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.6204 0.7843 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00096) RY*( 1) B 7 s( 0.00%)p 1.00( 92.16%)d 0.09( 7.84%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0133 0.9599 0.0000 0.0000 -0.2491 0.0000 0.1161 0.0271 0.0469 35. (0.00096) RY*( 2) B 7 s( 0.00%)p 1.00( 92.16%)d 0.09( 7.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9599 0.0000 -0.2491 0.0542 -0.0580 -0.1005 36. (0.00065) RY*( 3) B 7 s( 1.55%)p60.15( 93.52%)d 3.17( 4.92%) 0.0000 0.0165 -0.0292 0.1201 0.0452 -0.9660 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.1922 -0.1110 37. (0.00002) RY*( 4) B 7 s( 99.02%)p 0.00( 0.03%)d 0.01( 0.96%) 38. (0.00000) RY*( 5) B 7 s( 98.48%)p 0.02( 1.52%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.31%)d14.85( 93.69%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.31%)d14.85( 93.69%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.63%)d60.24( 98.37%) 42. (0.00000) RY*( 9) B 7 s( 0.71%)p 6.20( 4.39%)d99.99( 94.90%) 43. (0.00000) RY*(10) B 7 s( 0.23%)p11.10( 2.51%)d99.99( 97.26%) 44. (0.00048) RY*( 1) N 8 s( 58.50%)p 0.67( 39.10%)d 0.04( 2.40%) 0.0000 -0.0200 0.7642 -0.0266 -0.0345 -0.6243 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0001 0.0001 -0.1341 0.0774 45. (0.00030) RY*( 2) N 8 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0247 0.0492 0.0000 0.0001 0.9726 0.0003 -0.2046 -0.0478 -0.0827 46. (0.00030) RY*( 3) N 8 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0247 0.0493 -0.0003 0.9726 -0.0955 0.1023 0.1772 47. (0.00003) RY*( 4) N 8 s( 40.32%)p 1.48( 59.67%)d 0.00( 0.00%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 49. (0.00000) RY*( 6) N 8 s( 99.76%)p 0.00( 0.24%)d 0.00( 0.00%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 52. (0.00000) RY*( 9) N 8 s( 1.10%)p 0.63( 0.69%)d89.39( 98.21%) 53. (0.00000) RY*(10) N 8 s( 0.38%)p 0.64( 0.24%)d99.99( 99.38%) 54. (0.00204) BD*( 1) H 1 - B 7 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0023 0.0159 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.2261 -0.0160 0.1184 -0.0010 -0.8074 0.0066 0.0007 -0.0046 0.0073 0.0014 -0.0287 55. (0.00204) BD*( 1) H 2 - B 7 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0126 -0.0100 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2261 -0.0160 0.6400 -0.0053 0.5063 -0.0042 0.0036 0.0029 -0.0246 0.0164 -0.0027 56. (0.00204) BD*( 1) H 3 - B 7 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 0.0150 -0.0059 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2261 -0.0160 -0.7585 0.0062 0.3012 -0.0025 -0.0043 0.0017 0.0173 0.0227 0.0082 57. (0.00738) BD*( 1) H 4 - N 8 ( 72.33%) 0.8505* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0013 -0.0040 0.0046 -0.0314 ( 27.67%) -0.5260* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 -0.4690 0.0080 0.0001 0.3365 0.0055 -0.1185 -0.0021 0.8074 0.0140 0.0027 -0.0185 0.0034 -0.0031 -0.0113 58. (0.00738) BD*( 1) H 5 - N 8 ( 72.33%) 0.8505* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0013 -0.0040 -0.0295 0.0117 ( 27.67%) -0.5260* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 -0.4691 0.0080 0.0001 0.3365 0.0055 0.7585 0.0132 -0.3011 -0.0052 -0.0174 0.0069 0.0081 0.0068 0.0060 59. (0.00737) BD*( 1) H 6 - N 8 ( 72.33%) 0.8505* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0040 -0.0249 -0.0197 ( 27.67%) -0.5260* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 0.4691 -0.0080 -0.0001 -0.3365 -0.0055 0.6400 0.0111 0.5063 0.0088 -0.0146 -0.0116 0.0115 -0.0039 -0.0009 60. (0.00556) BD*( 1) B 7 - N 8 ( 82.11%) 0.9062* B 7 s( 15.50%)p 5.43( 84.24%)d 0.02( 0.25%) 0.0001 0.3932 -0.0202 0.0005 -0.9175 -0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0436 -0.0252 ( 17.89%) -0.4229* N 8 s( 33.91%)p 1.95( 66.09%)d 0.00( 0.00%) 0.0001 0.5821 0.0165 0.0002 0.8118 -0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0010 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) H 1 - B 7 162.9 151.5 -- -- -- 18.6 334.1 1.7 2. BD ( 1) H 2 - B 7 53.2 108.9 -- -- -- 126.5 290.9 1.7 3. BD ( 1) H 3 - B 7 69.1 253.9 -- -- -- 110.7 72.2 1.7 4. BD ( 1) H 4 - N 8 21.2 337.8 -- -- -- 156.2 160.6 2.8 5. BD ( 1) H 5 - N 8 110.3 69.0 -- -- -- 70.1 246.1 2.8 6. BD ( 1) H 6 - N 8 125.8 294.4 -- -- -- 55.0 117.7 2.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 1.88 0.74 0.033 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.63 0.59 0.017 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 1.88 0.74 0.033 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.63 0.59 0.017 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 1.88 0.74 0.033 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.63 0.59 0.017 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.93 0.024 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.93 0.024 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.93 0.024 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.77 1.36 0.029 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.77 1.36 0.029 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.77 1.36 0.029 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.37 0.99 0.033 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.37 0.99 0.033 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.37 0.99 0.033 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.16 6.85 0.080 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.85 14.88 0.100 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.57 14.52 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99157 -0.33989 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99157 -0.33990 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99157 -0.33990 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99660 -0.67148 60(g) 5. BD ( 1) H 5 - N 8 1.99660 -0.67149 60(g) 6. BD ( 1) H 6 - N 8 1.99660 -0.67150 60(g) 7. BD ( 1) B 7 - N 8 1.99371 -0.58642 58(g),59(g),57(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99946 -6.59167 60(g) 9. CR ( 1) N 8 1.99973 -14.26574 36(v),60(g) 10. RY*( 1) H 1 0.00013 0.82913 11. RY*( 2) H 1 0.00001 2.30580 12. RY*( 3) H 1 0.00001 2.34128 13. RY*( 4) H 1 0.00001 2.88821 14. RY*( 1) H 2 0.00013 0.82914 15. RY*( 2) H 2 0.00001 2.30579 16. RY*( 3) H 2 0.00001 2.68055 17. RY*( 4) H 2 0.00001 2.54894 18. RY*( 1) H 3 0.00013 0.82914 19. RY*( 2) H 3 0.00001 2.30574 20. RY*( 3) H 3 0.00001 2.82257 21. RY*( 4) H 3 0.00001 2.40700 22. RY*( 1) H 4 0.00113 0.77338 23. RY*( 2) H 4 0.00019 2.08837 24. RY*( 3) H 4 0.00020 2.29285 25. RY*( 4) H 4 0.00001 2.94140 26. RY*( 1) H 5 0.00113 0.77336 27. RY*( 2) H 5 0.00019 2.08833 28. RY*( 3) H 5 0.00020 2.29293 29. RY*( 4) H 5 0.00001 2.94143 30. RY*( 1) H 6 0.00113 0.77340 31. RY*( 2) H 6 0.00019 2.08829 32. RY*( 3) H 6 0.00020 2.29293 33. RY*( 4) H 6 0.00001 2.94146 34. RY*( 1) B 7 0.00096 0.55375 35. RY*( 2) B 7 0.00096 0.55376 36. RY*( 3) B 7 0.00065 0.61044 37. RY*( 4) B 7 0.00002 0.82863 38. RY*( 5) B 7 0.00000 3.51871 39. RY*( 6) B 7 0.00000 1.63349 40. RY*( 7) B 7 0.00000 1.63350 41. RY*( 8) B 7 0.00000 1.93510 42. RY*( 9) B 7 0.00000 1.84982 43. RY*( 10) B 7 0.00000 1.90782 44. RY*( 1) N 8 0.00048 1.25584 45. RY*( 2) N 8 0.00030 2.24869 46. RY*( 3) N 8 0.00030 2.24867 47. RY*( 4) N 8 0.00003 0.93607 48. RY*( 5) N 8 0.00000 0.76493 49. RY*( 6) N 8 0.00000 3.82145 50. RY*( 7) N 8 0.00000 0.76492 51. RY*( 8) N 8 0.00000 2.26641 52. RY*( 9) N 8 0.00000 2.28706 53. RY*( 10) N 8 0.00000 2.27346 54. BD*( 1) H 1 - B 7 0.00204 0.48413 55. BD*( 1) H 2 - B 7 0.00204 0.48415 56. BD*( 1) H 3 - B 7 0.00204 0.48416 57. BD*( 1) H 4 - N 8 0.00738 0.40337 58. BD*( 1) H 5 - N 8 0.00738 0.40340 59. BD*( 1) H 6 - N 8 0.00737 0.40343 60. BD*( 1) B 7 - N 8 0.00556 0.25498 ------------------------------- Total Lewis 17.95741 ( 99.7634%) Valence non-Lewis 0.03382 ( 0.1879%) Rydberg non-Lewis 0.00877 ( 0.0487%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-36-2\SP\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\21-Feb-20 13\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\NH3BH3 Ener gy\\0,1\H,0,-1.2549927,0.16987851,1.15838026\H,0,-1.25501555,0.9182388 6,-0.7263118\H,0,-1.2548603,-1.08816841,-0.43205071\H,0,1.0885375,-0.1 4052404,-0.95793642\H,0,1.08849927,0.89988532,0.35725101\H,0,1.0885184 5,-0.7593181,0.6006681\B,0,-0.94151614,-0.00000808,-0.00001272\N,0,0.7 4384201,0.0000069,0.00000902\\Version=EM64L-G09RevC.01\State=1-A\HF=-8 3.2241517\RMSD=5.899e-09\Dipole=2.1686019,0.0000438,-0.0000177\Quadrup ole=-0.4006518,0.2003798,0.200272,-0.0000438,-0.0000121,-0.0000362\PG= C01 [X(B1H6N1)]\\@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 36.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 16:01:23 2013.