Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89542/Gau-23380.inp" -scrdir="/home/scan-user-1/run/89542/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23381. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6649206.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=1,40=1/1,7; 99/5=1,9=1/99; ---------------------- BH3 molecular orbitals ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H 1.19435 0.01559 0. H -0.61073 1.0268 0. H -0.58361 -1.04253 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 1.194346 0.015588 0.000000 3 1 0 -0.610733 1.026797 0.000000 4 1 0 -0.583613 -1.042531 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194448 0.000000 3 H 1.194675 2.069023 0.000000 4 H 1.194796 2.068999 2.069506 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 1.194347 0.015537 0.000000 3 1 0 -0.610689 1.026823 0.000000 4 1 0 -0.583658 -1.042506 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3180945 234.1684852 117.1216330 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4116256460 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.62D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=991351. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153164807 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77213 -0.51218 -0.35058 -0.35055 Alpha virt. eigenvalues -- -0.06614 0.16738 0.17872 0.17876 0.38143 Alpha virt. eigenvalues -- 0.38147 0.44396 0.47444 0.90224 0.90231 Alpha virt. eigenvalues -- 0.91145 1.17087 1.17089 1.57417 1.61801 Alpha virt. eigenvalues -- 1.61843 2.00622 2.21073 2.38998 2.39011 Alpha virt. eigenvalues -- 2.54803 2.54837 2.99681 3.23945 3.23986 Alpha virt. eigenvalues -- 3.46465 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.77213 -0.51218 -0.35058 -0.35055 -0.06614 1 1 B 1S 0.99267 -0.19921 -0.00002 0.00003 0.00000 2 2S 0.05457 0.33252 0.00003 -0.00004 0.00000 3 2PX 0.00000 0.00011 -0.27520 0.30321 0.00000 4 2PY 0.00000 0.00002 0.30319 0.27516 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48427 6 3S -0.01699 0.28052 0.00006 -0.00011 0.00000 7 3PX 0.00000 0.00001 -0.08575 0.09449 0.00000 8 3PY 0.00000 0.00000 0.09448 0.08577 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61536 10 4XX -0.00972 0.00903 -0.01450 0.01729 0.00000 11 4YY -0.00972 0.00903 0.01450 -0.01730 0.00000 12 4ZZ -0.01012 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01996 -0.01674 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16245 -0.18572 0.21006 0.00000 17 2S 0.00306 0.11363 -0.19372 0.21912 0.00000 18 3PX -0.00030 -0.01019 0.00553 -0.00637 0.00000 19 3PY 0.00000 -0.00013 0.00445 0.00379 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01422 21 3 H 1S -0.00070 0.16236 0.27482 0.05577 0.00000 22 2S 0.00306 0.11358 0.28668 0.05817 0.00000 23 3PX 0.00015 0.00521 0.00323 0.00578 0.00000 24 3PY -0.00026 -0.00875 -0.00771 0.00148 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01421 26 4 H 1S -0.00070 0.16232 -0.08906 -0.26592 0.00000 27 2S 0.00306 0.11356 -0.09290 -0.27743 0.00000 28 3PX 0.00015 0.00497 -0.00614 -0.00229 0.00000 29 3PY 0.00026 0.00888 0.00037 -0.00789 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01421 6 7 8 9 10 V V V V V Eigenvalues -- 0.16738 0.17872 0.17876 0.38143 0.38147 1 1 B 1S -0.16557 -0.00066 -0.00052 -0.00001 0.00000 2 2S 0.24506 0.00100 0.00080 -0.00046 -0.00041 3 2PX -0.00171 0.23239 0.22018 -0.95566 -0.23897 4 2PY -0.00021 0.22033 -0.23251 0.23894 -0.95570 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.55666 0.01140 0.00864 0.00091 0.00059 7 3PX -0.00878 1.33540 1.26573 1.30497 0.32626 8 3PY -0.00091 1.26538 -1.33580 -0.32651 1.30576 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00875 -0.02177 -0.01906 -0.03233 -0.00947 11 4YY 0.00846 0.02185 0.01914 0.03228 0.00941 12 4ZZ 0.02877 0.00012 0.00009 0.00001 0.00000 13 4XY -0.00001 0.02206 -0.02518 -0.01090 0.03733 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07815 -0.08179 -0.07542 -0.21312 -0.05631 17 2S -1.24861 -1.40985 -1.30091 -0.10228 -0.02696 18 3PX -0.00570 -0.00295 -0.00230 0.03836 0.01006 19 3PY -0.00008 0.01597 -0.01738 -0.00061 0.00433 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07902 -0.02466 0.10793 0.15508 -0.15644 22 2S -1.26176 -0.42599 1.86055 0.07454 -0.07573 23 3PX 0.00283 0.02022 0.00262 0.01693 -0.01176 24 3PY -0.00498 0.01105 0.00575 -0.02245 0.02578 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07909 0.10559 -0.03314 0.05770 0.21248 27 2S -1.26308 1.81924 -0.57244 0.02743 0.10270 28 3PX 0.00271 0.00440 0.02022 0.00875 0.01771 29 3PY 0.00505 -0.00649 -0.01004 0.00703 0.03398 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.44396 0.47444 0.90224 0.90231 0.91145 1 1 B 1S 0.00000 -0.03926 -0.00041 -0.00035 0.05058 2 2S 0.00000 -1.49955 0.01152 0.00989 -1.40767 3 2PX 0.00000 0.00047 -0.40498 -0.43186 -0.00646 4 2PY 0.00000 0.00022 -0.43184 0.40505 -0.00069 5 2PZ 1.17927 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74219 -0.02716 -0.02341 3.37277 7 3PX 0.00000 -0.00015 0.99579 1.06198 0.01613 8 3PY 0.00000 -0.00044 1.06187 -0.99611 0.00171 9 3PZ -1.12332 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14037 0.26185 0.25834 0.16223 11 4YY 0.00000 -0.14042 -0.26434 -0.26048 0.15414 12 4ZZ 0.00000 0.04435 0.00205 0.00176 -0.25928 13 4XY 0.00000 0.00000 -0.29942 0.30375 -0.00038 14 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28213 0.58103 0.60450 0.62156 17 2S 0.00000 -0.36394 -1.28780 -1.33990 -1.42391 18 3PX 0.00000 -0.00407 0.05274 0.05394 0.05351 19 3PY 0.00000 -0.00006 -0.03478 0.03485 0.00064 20 3PZ 0.01315 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28229 0.22926 -0.81639 0.60871 22 2S 0.00000 -0.36330 -0.50777 1.80984 -1.39488 23 3PX 0.00000 0.00205 -0.05116 0.02575 -0.02717 24 3PY 0.00000 -0.00345 -0.00645 -0.06998 0.04469 25 3PZ 0.01313 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28238 -0.82547 0.19901 0.60725 27 2S 0.00000 -0.36356 1.82965 -0.44070 -1.39143 28 3PX 0.00000 0.00195 0.02585 -0.05041 -0.02587 29 3PY 0.00000 0.00347 0.07040 0.00774 -0.04527 30 3PZ 0.01312 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17087 1.17089 1.57417 1.61801 1.61843 1 1 B 1S 0.00000 0.00000 0.06741 0.00009 0.00017 2 2S 0.00000 0.00000 -0.00846 -0.00015 -0.00027 3 2PX 0.00000 0.00000 0.00021 0.00414 -0.18288 4 2PY 0.00000 0.00000 0.00016 -0.18269 -0.00404 5 2PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57402 -0.00056 -0.00125 7 3PX 0.00000 0.00000 0.00077 0.00916 -0.40597 8 3PY 0.00000 0.00000 0.00055 -0.40625 -0.00902 9 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42420 -0.01223 -0.70063 11 4YY 0.00000 0.00000 -0.42725 0.01125 0.69874 12 4ZZ 0.00000 0.00000 1.08818 0.00131 0.00246 13 4XY 0.00000 0.00000 -0.00093 0.80789 -0.01358 14 4XZ -0.40725 0.76817 0.00000 0.00000 0.00000 15 4YZ 0.76817 0.40728 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41034 -0.00639 0.74415 17 2S 0.00000 0.00000 0.00237 0.00092 -0.11248 18 3PX 0.00000 0.00000 0.07621 -0.00498 0.15167 19 3PY 0.00000 0.00000 0.00069 0.28335 0.00453 20 3PZ -0.10414 0.20276 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41179 0.64744 -0.36463 22 2S 0.00000 0.00000 0.00198 -0.09771 0.05531 23 3PX 0.00000 0.00000 -0.03974 0.05250 0.25034 24 3PY 0.00000 0.00000 0.06544 0.18479 0.06235 25 3PZ 0.22766 -0.01119 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41330 -0.63938 -0.37659 27 2S 0.00000 0.00000 0.00179 0.09663 0.05725 28 3PX 0.00000 0.00000 -0.03791 -0.06210 0.25067 29 3PY 0.00000 0.00000 -0.06689 0.18421 -0.05226 30 3PZ -0.12356 -0.19156 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.00622 2.21073 2.38998 2.39011 2.54803 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 2 2S 0.00000 0.00000 0.00000 0.00000 0.00041 3 2PX 0.00003 0.00000 0.00000 0.00000 -0.29412 4 2PY -0.00005 0.00000 0.00000 0.00000 -0.02179 5 2PZ 0.00000 -0.17036 0.00019 0.00019 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00015 7 3PX -0.00013 0.00000 0.00000 0.00000 -0.47758 8 3PY 0.00003 0.00000 0.00000 0.00000 -0.03523 9 3PZ 0.00000 -0.20093 0.00006 0.00010 0.00000 10 4XX -0.00008 0.00000 0.00000 0.00000 0.34263 11 4YY 0.00008 0.00000 0.00000 0.00000 -0.34242 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00032 13 4XY 0.00003 0.00000 0.00000 0.00000 -0.01363 14 4XZ 0.00000 0.00030 0.32032 0.52362 0.00000 15 4YZ 0.00000 0.00002 0.52350 -0.32035 0.00000 16 2 H 1S 0.00007 0.00000 0.00000 0.00000 -0.14433 17 2S 0.00003 0.00000 0.00000 0.00000 0.59033 18 3PX -0.00745 0.00000 0.00000 0.00000 -0.34079 19 3PY 0.57799 0.00000 0.00000 0.00000 0.04446 20 3PZ 0.00000 0.60370 -0.44729 -0.71002 0.00000 21 3 H 1S 0.00009 0.00000 0.00000 0.00000 0.06454 22 2S -0.00017 0.00000 0.00000 0.00000 -0.26435 23 3PX -0.49667 0.00000 0.00000 0.00000 0.54252 24 3PY -0.29527 0.00000 0.00000 0.00000 0.50029 25 3PZ 0.00000 0.60459 -0.39131 0.74152 0.00000 26 4 H 1S -0.00017 0.00000 0.00000 0.00000 0.07966 27 2S 0.00015 0.00000 0.00000 0.00000 -0.32640 28 3PX 0.50443 0.00000 0.00000 0.00000 0.49509 29 3PY -0.28222 0.00000 0.00000 0.00000 -0.49330 30 3PZ 0.00000 0.60466 0.83770 -0.03269 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.54837 2.99681 3.23945 3.23986 3.46465 1 1 B 1S -0.00003 -0.13862 0.00003 0.00032 -0.45492 2 2S 0.00011 1.20222 -0.00062 -0.00193 4.03929 3 2PX 0.02170 0.00000 -0.01193 0.96872 0.00053 4 2PY -0.29453 -0.00041 -0.96794 -0.01221 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00002 0.85228 -0.00031 -0.00034 0.71878 7 3PX 0.03534 0.00013 -0.00230 0.18357 0.00026 8 3PY -0.47773 -0.00018 -0.18359 -0.00228 0.00004 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01202 0.12621 -0.04872 0.93851 -2.35230 11 4YY 0.01177 0.12791 0.04815 -0.93443 -2.35383 12 4ZZ -0.00011 -0.80349 0.00037 0.00097 -1.88906 13 4XY -0.39538 0.00040 1.08097 0.05581 0.00009 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00877 -0.24256 0.01699 -0.65719 0.30911 17 2S -0.03590 -0.45767 0.01020 -0.39237 -0.16568 18 3PX 0.01012 0.73701 -0.02398 1.07677 -0.30430 19 3PY 0.80565 0.00948 -0.30243 0.00624 -0.00400 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12909 -0.24274 0.55996 0.34224 0.30967 22 2S 0.52941 -0.45725 0.33483 0.20471 -0.16511 23 3PX 0.46588 -0.37737 0.33373 0.50816 0.15641 24 3PY -0.07848 0.63333 -0.86993 -0.35053 -0.26254 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.12029 -0.24311 -0.57609 0.31315 0.30954 27 2S -0.49340 -0.45767 -0.34441 0.18734 -0.16497 28 3PX -0.52746 -0.36102 -0.33548 0.48215 0.14957 29 3PY -0.03106 -0.64384 -0.89496 0.31849 0.26661 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05015 2 2S -0.02415 0.22710 3 2PX -0.00002 0.00003 0.33533 4 2PY -0.00001 0.00001 -0.00001 0.33527 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14549 0.18471 -0.00004 -0.00001 0.00000 7 3PX 0.00000 -0.00001 0.10450 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00001 0.10449 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02289 0.00494 0.01847 0.00072 0.00000 11 4YY -0.02290 0.00495 -0.01847 -0.00072 0.00000 12 4ZZ -0.01478 -0.00998 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00083 -0.02131 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06610 0.10793 0.22964 0.00299 0.00000 17 2S -0.03917 0.07588 0.23952 0.00312 0.00000 18 3PX 0.00346 -0.00681 -0.00691 -0.00015 0.00000 19 3PY 0.00004 -0.00009 -0.00015 0.00479 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06609 0.10791 -0.11740 0.19734 0.00000 22 2S -0.03918 0.07588 -0.12249 0.20586 0.00000 23 3PX -0.00177 0.00348 0.00173 0.00514 0.00000 24 3PY 0.00297 -0.00585 0.00514 -0.00386 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06607 0.10789 -0.11220 -0.20033 0.00000 27 2S -0.03917 0.07587 -0.11708 -0.20900 0.00000 28 3PX -0.00169 0.00332 0.00200 -0.00499 0.00000 29 3PY -0.00302 0.00594 -0.00498 -0.00412 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15796 7 3PX -0.00003 0.03256 8 3PY -0.00001 0.00001 0.03257 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00539 0.00575 0.00023 0.00000 0.00137 11 4YY 0.00540 -0.00576 -0.00023 0.00000 -0.00067 12 4ZZ -0.00715 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00026 -0.00664 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.09110 0.07155 0.00094 0.00000 0.01560 17 2S 0.06358 0.07463 0.00098 0.00000 0.01519 18 3PX -0.00570 -0.00215 -0.00005 0.00000 -0.00056 19 3PY -0.00007 -0.00005 0.00149 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09114 -0.03659 0.06150 0.00000 -0.00310 22 2S 0.06364 -0.03817 0.06415 0.00000 -0.00431 23 3PX 0.00292 0.00054 0.00160 0.00000 0.00020 24 3PY -0.00490 0.00160 -0.00120 0.00000 0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09114 -0.03498 -0.06244 0.00000 -0.00367 27 2S 0.06366 -0.03650 -0.06514 0.00000 -0.00491 28 3PX 0.00279 0.00062 -0.00155 0.00000 0.00019 29 3PY 0.00498 -0.00155 -0.00128 0.00000 -0.00013 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00971 -0.00432 0.00038 0.00000 0.00000 17 2S -0.01121 -0.00310 0.00040 0.00000 0.00000 18 3PX 0.00020 0.00028 -0.00001 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.00030 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00899 -0.00432 -0.01284 0.00000 0.00000 22 2S 0.00829 -0.00309 -0.01339 0.00000 0.00000 23 3PX -0.00002 -0.00014 -0.00032 0.00000 0.00000 24 3PY -0.00043 0.00024 0.00026 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00956 -0.00432 0.01245 0.00000 0.00000 27 2S 0.00889 -0.00309 0.01299 0.00000 0.00000 28 3PX -0.00001 -0.00014 0.00032 0.00000 0.00000 29 3PY 0.00044 -0.00024 0.00025 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21002 17 2S 0.20093 0.19693 18 3PX -0.00804 -0.00725 0.00035 19 3PY -0.00010 -0.00009 0.00000 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02590 -0.04514 -0.00098 0.00283 0.00000 22 2S -0.04515 -0.05975 0.00012 0.00296 0.00000 23 3PX 0.00292 0.00247 -0.00014 0.00007 0.00000 24 3PY 0.00064 0.00165 0.00007 -0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02590 -0.04514 -0.00090 -0.00285 0.00000 27 2S -0.04515 -0.05976 0.00019 -0.00296 0.00000 28 3PX 0.00294 0.00251 -0.00014 -0.00007 0.00000 29 3PY -0.00057 -0.00158 -0.00008 -0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20999 22 2S 0.20094 0.19696 23 3PX 0.00411 0.00371 0.00014 24 3PY -0.00691 -0.00623 -0.00012 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02590 -0.04513 -0.00196 -0.00226 0.00000 27 2S -0.04514 -0.05973 -0.00262 -0.00138 0.00000 28 3PX -0.00202 -0.00266 -0.00001 0.00000 0.00000 29 3PY 0.00221 0.00131 0.00000 -0.00018 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20998 27 2S 0.20095 0.19700 28 3PX 0.00393 0.00354 0.00014 29 3PY 0.00701 0.00633 0.00012 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05015 2 2S -0.00538 0.22710 3 2PX 0.00000 0.00000 0.33533 4 2PY 0.00000 0.00000 0.00000 0.33527 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02891 0.15659 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06517 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06516 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00357 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00357 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00194 0.03018 0.09224 0.00002 0.00000 17 2S -0.00420 0.03981 0.08681 0.00001 0.00000 18 3PX -0.00013 0.00166 0.00215 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00070 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00194 0.03016 0.02410 0.06811 0.00000 22 2S -0.00420 0.03981 0.02269 0.06413 0.00000 23 3PX -0.00003 0.00043 0.00005 0.00103 0.00000 24 3PY -0.00010 0.00123 0.00103 0.00074 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00194 0.03015 0.02201 0.07018 0.00000 27 2S -0.00420 0.03980 0.02073 0.06610 0.00000 28 3PX -0.00003 0.00040 0.00007 0.00097 0.00000 29 3PY -0.00010 0.00126 0.00097 0.00083 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15796 7 3PX 0.00000 0.03256 8 3PY 0.00000 0.00000 0.03257 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00340 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00340 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00450 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03077 0.03290 0.00001 0.00000 0.00740 17 2S 0.04381 0.04628 0.00001 0.00000 0.00720 18 3PX 0.00074 0.00006 0.00000 0.00000 0.00023 19 3PY 0.00000 0.00000 0.00024 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03077 0.00860 0.02430 0.00000 -0.00060 22 2S 0.04385 0.01210 0.03419 0.00000 -0.00165 23 3PX 0.00019 0.00006 0.00013 0.00000 -0.00001 24 3PY 0.00055 0.00013 -0.00003 0.00000 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03077 0.00786 0.02505 0.00000 -0.00068 27 2S 0.04385 0.01106 0.03525 0.00000 -0.00187 28 3PX 0.00018 0.00007 0.00012 0.00000 -0.00001 29 3PY 0.00057 0.00012 -0.00002 0.00000 -0.00003 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00094 -0.00042 0.00000 0.00000 0.00000 17 2S -0.00394 -0.00109 0.00000 0.00000 0.00000 18 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00337 -0.00042 0.00369 0.00000 0.00000 22 2S 0.00367 -0.00109 0.00125 0.00000 0.00000 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00009 -0.00002 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00367 -0.00042 0.00347 0.00000 0.00000 27 2S 0.00396 -0.00109 0.00118 0.00000 0.00000 28 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 29 3PY 0.00010 -0.00002 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21002 17 2S 0.13227 0.19693 18 3PX 0.00000 0.00000 0.00035 19 3PY 0.00000 0.00000 0.00000 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00400 0.00000 0.00001 0.00000 22 2S -0.00400 -0.01742 -0.00001 0.00010 0.00000 23 3PX 0.00001 0.00014 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00400 0.00000 0.00001 0.00000 27 2S -0.00401 -0.01742 -0.00001 0.00010 0.00000 28 3PX 0.00001 0.00014 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20999 22 2S 0.13228 0.19696 23 3PX 0.00000 0.00000 0.00014 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00400 0.00000 0.00001 0.00000 27 2S -0.00400 -0.01740 0.00000 0.00009 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20998 27 2S 0.13228 0.19700 28 3PX 0.00000 0.00000 0.00014 29 3PY 0.00000 0.00000 0.00000 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59313 3 2PX 0.67335 4 2PY 0.67325 5 2PZ 0.00000 6 3S 0.51399 7 3PX 0.21696 8 3PY 0.21699 9 3PZ 0.00000 10 4XX 0.01596 11 4YY 0.01598 12 4ZZ -0.01712 13 4XY 0.01100 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52426 17 2S 0.50123 18 3PX 0.00500 19 3PY 0.00114 20 3PZ 0.00000 21 3 H 1S 0.52419 22 2S 0.50133 23 3PX 0.00215 24 3PY 0.00399 25 3PZ 0.00000 26 4 H 1S 0.52415 27 2S 0.50139 28 3PX 0.00206 29 3PY 0.00408 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673785 0.410435 0.410414 0.410400 2 H 0.410435 0.671905 -0.025353 -0.025358 3 H 0.410414 -0.025353 0.671925 -0.025329 4 H 0.410400 -0.025358 -0.025329 0.671966 Mulliken charges: 1 1 B 0.094965 2 H -0.031629 3 H -0.031657 4 H -0.031679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0249 YY= -9.0246 ZZ= -6.9855 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6796 ZZ= 1.3595 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1166 YYY= -0.0041 ZZZ= 0.0000 XYY= -0.1151 XXY= 0.0047 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6045 YYYY= -22.6122 ZZZZ= -6.6363 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5362 XXZZ= -5.1061 YYZZ= -5.1077 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.411625645998D+00 E-N=-7.539033954588D+01 KE= 2.631095122768D+01 Symmetry A' KE= 2.631095122768D+01 Symmetry A" KE= 4.480751282842D-65 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.772126 10.797762 2 O -0.512178 0.903610 3 O -0.350576 0.727064 4 O -0.350546 0.727039 5 V -0.066144 0.640505 6 V 0.167383 0.936453 7 V 0.178723 0.645894 8 V 0.178758 0.645870 9 V 0.381432 1.277121 10 V 0.381471 1.277161 11 V 0.443957 1.575607 12 V 0.474441 1.101126 13 V 0.902245 2.067398 14 V 0.902312 2.067522 15 V 0.911452 2.203608 16 V 1.170865 1.998169 17 V 1.170892 1.998197 18 V 1.574172 2.548209 19 V 1.618012 2.658551 20 V 1.618425 2.659044 21 V 2.006222 2.767368 22 V 2.210727 2.990372 23 V 2.389983 3.184105 24 V 2.390114 3.184263 25 V 2.548032 3.388816 26 V 2.548366 3.389242 27 V 2.996814 4.301913 28 V 3.239445 4.535974 29 V 3.239857 4.536898 30 V 3.464651 7.470608 Total kinetic energy from orbitals= 2.631095122768D+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: BH3 molecular orbitals Storage needed: 2904 in NPA, 3721 in NBO (1703935888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.69007 2 B 1 S Val( 2S) 0.98435 -0.10573 3 B 1 S Ryd( 3S) 0.00000 0.54769 4 B 1 S Ryd( 4S) 0.00000 3.40654 5 B 1 px Val( 2p) 0.85831 0.10565 6 B 1 px Ryd( 3p) 0.00000 0.37530 7 B 1 py Val( 2p) 0.85829 0.10561 8 B 1 py Ryd( 3p) 0.00000 0.37529 9 B 1 pz Val( 2p) 0.00000 -0.03598 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.00840 12 B 1 dxz Ryd( 3d) 0.00000 1.39154 13 B 1 dyz Ryd( 3d) 0.00000 1.39150 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.00885 15 B 1 dz2 Ryd( 3d) 0.00060 1.67195 16 H 2 S Val( 1S) 1.09835 -0.04066 17 H 2 S Ryd( 2S) 0.00012 0.73999 18 H 2 px Ryd( 2p) 0.00045 2.88838 19 H 2 py Ryd( 2p) 0.00001 2.25845 20 H 2 pz Ryd( 2p) 0.00000 2.18258 21 H 3 S Val( 1S) 1.09832 -0.04076 22 H 3 S Ryd( 2S) 0.00012 0.74006 23 H 3 px Ryd( 2p) 0.00013 2.42282 24 H 3 py Ryd( 2p) 0.00033 2.72354 25 H 3 pz Ryd( 2p) 0.00000 2.18246 26 H 4 S Val( 1S) 1.09832 -0.04080 27 H 4 S Ryd( 2S) 0.00012 0.74012 28 H 4 px Ryd( 2p) 0.00012 2.40848 29 H 4 py Ryd( 2p) 0.00034 2.73768 30 H 4 pz Ryd( 2p) 0.00000 2.18242 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29674 1.99964 2.70095 0.00267 4.70326 H 2 -0.09893 0.00000 1.09835 0.00059 1.09893 H 3 -0.09890 0.00000 1.09832 0.00058 1.09890 H 4 -0.09891 0.00000 1.09832 0.00058 1.09891 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9821% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9447% of 8) Natural Rydberg Basis 0.00442 ( 0.0553% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99429 0.00571 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99465 ( 99.911% of 6) ================== ============================ Total Lewis 7.99429 ( 99.929% of 8) ----------------------------------------------------- Valence non-Lewis 0.00530 ( 0.066% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00571 ( 0.071% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99822) BD ( 1) B 1 - H 2 ( 45.05%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.8159 0.0000 0.0106 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0283 -0.0142 ( 54.95%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0003 0.0000 2. (1.99822) BD ( 1) B 1 - H 3 ( 45.05%) 0.6712* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4172 0.0000 0.7013 0.0000 0.0000 0.0000 -0.0249 0.0000 0.0000 -0.0135 -0.0142 ( 54.95%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0103 -0.0174 0.0000 3. (1.99821) BD ( 1) B 1 - H 4 ( 45.05%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.3987 0.0000 -0.7120 0.0000 0.0000 0.0000 0.0241 0.0000 0.0000 -0.0148 -0.0142 ( 54.95%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0099 0.0176 0.0000 4. (1.99964) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.51%)p 0.00( 0.49%) -0.0013 0.9975 -0.0702 -0.0011 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.53%)p99.99( 99.47%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.51%)p 0.00( 0.49%) -0.0013 0.9975 0.0361 -0.0602 0.0000 21. (0.00001) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 22. (0.00000) RY*( 3) H 3 s( 0.39%)p99.99( 99.61%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00012) RY*( 1) H 4 s( 99.51%)p 0.00( 0.49%) -0.0013 0.9975 0.0347 0.0611 0.0000 25. (0.00001) RY*( 2) H 4 s( 0.13%)p99.99( 99.87%) 26. (0.00000) RY*( 3) H 4 s( 0.40%)p99.99( 99.60%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00176) BD*( 1) B 1 - H 2 ( 54.95%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.8159 0.0000 0.0106 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0283 -0.0142 ( 45.05%) -0.6712* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0003 0.0000 29. (0.00177) BD*( 1) B 1 - H 3 ( 54.95%) 0.7413* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4172 0.0000 0.7013 0.0000 0.0000 0.0000 -0.0249 0.0000 0.0000 -0.0135 -0.0142 ( 45.05%) -0.6712* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0103 -0.0174 0.0000 30. (0.00177) BD*( 1) B 1 - H 4 ( 54.95%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.3987 0.0000 -0.7120 0.0000 0.0000 0.0000 0.0241 0.0000 0.0000 -0.0148 -0.0142 ( 45.05%) -0.6712* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0099 0.0176 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds 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 / 29. BD*( 1) B 1 - H 3 0.56 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.56 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.56 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.56 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.56 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.56 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.56 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.56 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.56 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99822 -0.43049 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99822 -0.43045 30(g),28(g) 3. BD ( 1) B 1 - H 4 1.99821 -0.43041 29(g),28(g) 4. CR ( 1) B 1 1.99964 -6.69009 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54769 6. RY*( 1) B 1 0.00000 3.40654 7. RY*( 2) B 1 0.00000 0.37529 8. RY*( 3) B 1 0.00000 0.37530 9. RY*( 4) B 1 0.00000 -0.03598 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 1.99813 12. RY*( 7) B 1 0.00000 1.39154 13. RY*( 8) B 1 0.00000 1.39150 14. RY*( 9) B 1 0.00000 1.99855 15. RY*( 10) B 1 0.00001 1.66799 16. RY*( 1) H 2 0.00013 0.75983 17. RY*( 2) H 2 0.00001 2.25835 18. RY*( 3) H 2 0.00000 2.86624 19. RY*( 4) H 2 0.00000 2.18258 20. RY*( 1) H 3 0.00013 0.75987 21. RY*( 2) H 3 0.00001 2.41759 22. RY*( 3) H 3 0.00000 2.70656 23. RY*( 4) H 3 0.00000 2.18246 24. RY*( 1) H 4 0.00012 0.75996 25. RY*( 2) H 4 0.00001 2.40369 26. RY*( 3) H 4 0.00000 2.72023 27. RY*( 4) H 4 0.00000 2.18242 28. BD*( 1) B 1 - H 2 0.00176 0.43574 29. BD*( 1) B 1 - H 3 0.00177 0.43543 30. BD*( 1) B 1 - H 4 0.00177 0.43527 ------------------------------- Total Lewis 7.99429 ( 99.9286%) Valence non-Lewis 0.00530 ( 0.0662%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-34-2\SP\RB3LYP\6-31G(d,p)\B1H3\SCAN-USER-1\06-Mar-2014 \0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\BH3 molecula r orbitals\\0,1\B,0,0.,0.00002912,0.\H,0,1.19434645,0.01558846,0.\H,0, -0.610733,1.02679724,0.\H,0,-0.58361344,-1.04253131,0.\\Version=ES64L- G09RevD.01\State=1-A'\HF=-26.6153165\RMSD=7.004e-09\Dipole=0.0001014,0 .0000762,0.\Quadrupole=-0.5054842,-0.5052581,1.0107423,-0.0001361,0.,0 .\PG=CS [SG(B1H3)]\\@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 31.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 23:15:49 2014.