Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395851/Gau-51244.inp" -scrdir="/scratch/webmo-1704971/395851/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 51245. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --- H3B --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.18891 B2 1.18891 B3 1.18891 A1 119.99997 A2 119.99997 D1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.188907 3 1 0 1.029624 0.000000 -0.594453 4 1 0 -1.029624 0.000000 -0.594453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.188907 0.000000 3 H 1.188907 2.059247 0.000000 4 H 1.188907 2.059247 2.059248 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.188907 0.000000 3 1 0 -1.029624 -0.594453 0.000000 4 1 0 1.029624 -0.594453 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.5076106 236.5076106 118.2538053 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2858890000D+04 0.2153749067D-02 0.4281400000D+03 0.1658229282D-01 0.9752820000D+02 0.8218696441D-01 0.2796930000D+02 0.2766178802D+00 0.8215770000D+01 0.6293157275D+00 0.1112780000D+01 0.1737699247D+00 SP 3 1.00 0.000000000000 0.1324150000D+02 0.1174429423D+00 0.4180999887D-01 0.3001660000D+01 0.9180015486D+00 0.2365749936D+00 0.9128560000D+00 -0.2651048696D-02 0.8162139779D+00 SP 1 1.00 0.000000000000 0.3154540000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.9885630000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3150000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2005000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4473620805 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 45 RedAO= T EigKep= 1.07D-02 NBF= 22 3 12 8 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 12 8 ExpMin= 3.15D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=14438380. 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. SCF Done: E(RB3LYP) = -26.6223433662 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0071 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.76325 -0.51913 -0.35845 -0.35845 Alpha virt. eigenvalues -- -0.08242 0.01687 0.04088 0.04088 0.06331 Alpha virt. eigenvalues -- 0.13075 0.13075 0.14311 0.31572 0.31572 Alpha virt. eigenvalues -- 0.35775 0.37901 0.37901 0.39250 0.45932 Alpha virt. eigenvalues -- 0.45932 0.53593 0.62495 0.73469 0.73469 Alpha virt. eigenvalues -- 1.34857 1.54807 1.59565 1.59565 1.68429 Alpha virt. eigenvalues -- 1.68429 1.84284 1.86355 1.91283 1.91283 Alpha virt. eigenvalues -- 2.03668 2.03668 2.16875 2.16875 2.55613 Alpha virt. eigenvalues -- 2.60830 2.60830 2.91431 3.12023 3.12023 Alpha virt. eigenvalues -- 14.41764 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.76325 -0.51913 -0.35845 -0.35845 -0.08242 1 1 B 1S 0.57779 -0.10951 0.00000 0.00000 0.00000 2 2S 0.45344 -0.16351 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.20032 0.00000 0.00000 4 2PY -0.00000 0.00000 0.00000 0.20032 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.21915 6 3S 0.02092 0.42047 0.00000 -0.00000 0.00000 7 3PX 0.00000 0.00000 0.24382 0.00000 0.00000 8 3PY 0.00000 -0.00000 0.00000 0.24382 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.33362 10 4S -0.01309 0.23918 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.14335 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.14335 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.48901 14 5S 0.00038 -0.00105 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00300 0.00000 0.00000 16 5PY -0.00000 0.00000 0.00000 0.00300 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.19434 18 6D 0 -0.00195 -0.01125 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.01714 0.00000 22 6D-2 0.00000 0.00000 -0.01714 0.00000 0.00000 23 7D 0 -0.00067 -0.00224 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 -0.00000 0.00000 -0.00535 0.00000 27 7D-2 0.00000 0.00000 -0.00535 0.00000 0.00000 28 2 H 1S 0.00047 0.09900 0.00000 0.17358 0.00000 29 2S -0.00406 0.14066 0.00000 0.27301 0.00000 30 3S 0.00398 0.03748 0.00000 0.14232 0.00000 31 4PX 0.00000 0.00000 0.00911 0.00000 0.00000 32 4PY 0.00201 -0.01502 0.00000 -0.01797 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.02194 34 3 H 1S 0.00047 0.09900 -0.15032 -0.08679 0.00000 35 2S -0.00406 0.14066 -0.23643 -0.13650 0.00000 36 3S 0.00398 0.03748 -0.12325 -0.07116 0.00000 37 4PX -0.00174 0.01301 -0.01120 -0.01173 0.00000 38 4PY -0.00100 0.00751 -0.01173 0.00234 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.02194 40 4 H 1S 0.00047 0.09900 0.15032 -0.08679 0.00000 41 2S -0.00406 0.14066 0.23643 -0.13650 0.00000 42 3S 0.00398 0.03748 0.12325 -0.07116 0.00000 43 4PX 0.00174 -0.01301 -0.01120 0.01173 0.00000 44 4PY -0.00100 0.00751 0.01173 0.00234 0.00000 45 4PZ 0.00000 0.00000 0.00000 0.00000 0.02194 6 7 8 9 10 (A1')--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 0.01687 0.04088 0.04088 0.06331 0.13075 1 1 B 1S 0.04177 0.00000 0.00000 0.00000 0.00000 2 2S 0.06514 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.07091 0.00000 0.00000 0.13747 4 2PY -0.00000 0.00000 -0.07091 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.14107 0.00000 6 3S -0.16962 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.10019 0.00000 0.00000 0.10888 8 3PY 0.00000 0.00000 -0.10019 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.15648 0.00000 10 4S -0.79558 0.00000 -0.00000 0.00000 0.00000 11 4PX 0.00000 -0.22701 0.00000 0.00000 2.27748 12 4PY -0.00000 0.00000 -0.22701 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.60922 0.00000 14 5S 1.57345 0.00000 -0.00000 0.00000 0.00000 15 5PX 0.00000 1.22081 0.00000 0.00000 0.21802 16 5PY -0.00000 0.00000 1.22081 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 1.23419 0.00000 18 6D 0 0.00574 0.00000 -0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00792 0.00000 0.00000 22 6D-2 0.00000 0.00792 0.00000 0.00000 0.03756 23 7D 0 0.01317 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.04470 0.00000 0.00000 27 7D-2 0.00000 0.04470 0.00000 0.00000 -0.02629 28 2 H 1S -0.01732 0.00000 -0.04327 0.00000 0.00000 29 2S 0.02931 0.00000 0.00718 0.00000 0.00000 30 3S -0.07281 0.00000 -0.19907 0.00000 0.00000 31 4PX 0.00000 0.00179 0.00000 0.00000 0.03465 32 4PY 0.00995 0.00000 0.01014 0.00000 0.00000 33 4PZ 0.00000 0.00000 0.00000 -0.00720 0.00000 34 3 H 1S -0.01732 0.03747 0.02163 0.00000 0.05245 35 2S 0.02931 -0.00622 -0.00359 0.00000 0.07167 36 3S -0.07281 0.17240 0.09954 0.00000 2.42193 37 4PX -0.00862 0.00805 0.00361 0.00000 -0.00770 38 4PY -0.00498 0.00361 0.00387 0.00000 -0.02445 39 4PZ 0.00000 0.00000 0.00000 -0.00720 0.00000 40 4 H 1S -0.01732 -0.03747 0.02163 0.00000 -0.05245 41 2S 0.02931 0.00622 -0.00359 0.00000 -0.07167 42 3S -0.07281 -0.17240 0.09954 0.00000 -2.42193 43 4PX 0.00862 0.00805 -0.00361 0.00000 -0.00770 44 4PY -0.00498 -0.00361 0.00387 0.00000 0.02445 45 4PZ 0.00000 0.00000 0.00000 -0.00720 0.00000 11 12 13 14 15 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.13075 0.14311 0.31572 0.31572 0.35775 1 1 B 1S 0.00000 -0.05679 0.00000 -0.00000 -0.04140 2 2S 0.00000 -0.08536 0.00000 -0.00000 -0.08229 3 2PX 0.00000 0.00000 -0.13716 0.00000 0.00000 4 2PY -0.13747 -0.00000 0.00000 -0.13716 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.11014 0.00000 0.00000 0.77890 7 3PX 0.00000 0.00000 -0.47533 0.00000 0.00000 8 3PY -0.10888 -0.00000 0.00000 -0.47533 -0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00000 3.79476 0.00000 -0.00000 -0.61548 11 4PX 0.00000 0.00000 1.29761 0.00000 0.00000 12 4PY -2.27748 -0.00000 0.00000 1.29761 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00000 1.18894 0.00000 0.00000 1.45698 15 5PX 0.00000 0.00000 -0.96572 0.00000 0.00000 16 5PY -0.21802 -0.00000 0.00000 -0.96572 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00000 0.02627 0.00000 -0.00000 -0.00716 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.03756 -0.00000 0.00000 0.01700 0.00000 22 6D-2 0.00000 0.00000 0.01700 0.00000 0.00000 23 7D 0 0.00000 0.01586 0.00000 -0.00000 -0.35714 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.02629 0.00000 0.00000 0.08045 -0.00000 27 7D-2 0.00000 0.00000 0.08045 0.00000 0.00000 28 2 H 1S 0.06056 -0.06706 0.00000 -0.04381 0.06138 29 2S 0.08275 -0.08319 0.00000 -0.66220 0.57521 30 3S 2.79661 -1.96112 0.00000 0.93296 -1.03029 31 4PX 0.00000 0.00000 0.01777 0.00000 0.00000 32 4PY 0.02182 -0.01204 0.00000 0.01943 -0.01870 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 H 1S -0.03028 -0.06706 0.03794 0.02191 0.06138 35 2S -0.04138 -0.08319 0.57349 0.33110 0.57521 36 3S -1.39830 -1.96112 -0.80797 -0.46648 -1.03029 37 4PX 0.02445 0.01043 0.01901 0.00072 0.01619 38 4PY -0.02053 0.00602 0.00072 0.01819 0.00935 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S -0.03028 -0.06706 -0.03794 0.02191 0.06138 41 2S -0.04138 -0.08319 -0.57349 0.33110 0.57521 42 3S -1.39830 -1.96112 0.80797 -0.46648 -1.03029 43 4PX -0.02445 -0.01043 0.01901 -0.00072 -0.01619 44 4PY -0.02053 0.00602 -0.00072 0.01819 0.00935 45 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A2")--V (E')--V (E')--V Eigenvalues -- 0.37901 0.37901 0.39250 0.45932 0.45932 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 3 2PX 0.00000 0.00000 0.00000 -0.22594 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.22594 5 2PZ -0.00000 0.00000 -0.25095 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.66699 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.66699 9 3PZ -0.00000 0.00000 -1.02035 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 -0.00000 11 4PX 0.00000 0.00000 0.00000 3.19317 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -3.19317 13 4PZ 0.00000 0.00000 1.65943 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.09882 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 -0.09882 17 5PZ -0.00000 0.00000 -0.75304 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 -0.00182 0.00000 0.00000 0.00000 20 6D-1 -0.00182 0.00000 -0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.01729 22 6D-2 0.00000 0.00000 0.00000 -0.01729 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.98846 0.00000 0.00000 0.00000 25 7D-1 0.98846 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 1.06395 27 7D-2 0.00000 0.00000 0.00000 -1.06395 0.00000 28 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.10987 29 2S 0.00000 0.00000 0.00000 0.00000 -0.10805 30 3S 0.00000 0.00000 0.00000 0.00000 3.40781 31 4PX 0.00000 0.00000 0.00000 -0.00416 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 -0.04829 33 4PZ 0.01890 0.00000 -0.00943 0.00000 0.00000 34 3 H 1S 0.00000 0.00000 0.00000 -0.09515 0.05494 35 2S 0.00000 0.00000 0.00000 -0.09358 0.05403 36 3S 0.00000 0.00000 0.00000 2.95125 -1.70390 37 4PX 0.00000 0.00000 0.00000 0.03518 -0.02271 38 4PY 0.00000 0.00000 0.00000 0.02271 -0.00895 39 4PZ -0.00945 -0.01637 -0.00943 0.00000 0.00000 40 4 H 1S 0.00000 0.00000 0.00000 0.09515 0.05494 41 2S 0.00000 0.00000 0.00000 0.09358 0.05403 42 3S 0.00000 0.00000 0.00000 -2.95125 -1.70390 43 4PX 0.00000 0.00000 0.00000 0.03518 0.02271 44 4PY 0.00000 0.00000 0.00000 -0.02271 -0.00895 45 4PZ -0.00945 0.01637 -0.00943 0.00000 0.00000 21 22 23 24 25 (A1')--V (A1')--V (E')--V (E')--V (A2')--V Eigenvalues -- 0.53593 0.62495 0.73469 0.73469 1.34857 1 1 B 1S 0.11760 -0.05345 0.00000 0.00000 0.00000 2 2S 0.23433 -0.11146 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0.00030 -0.00000 -0.00000 29 2S 0.00044 -0.00000 0.00033 -0.00000 -0.00000 30 3S 0.00036 -0.00000 0.00002 -0.00000 -0.00000 31 4PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 32 4PY -0.00001 -0.00000 0.00005 -0.00000 -0.00000 33 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 34 3 H 1S 0.00003 -0.00000 0.00030 0.00000 0.00000 35 2S 0.00011 -0.00000 0.00033 0.00000 0.00000 36 3S 0.00009 -0.00000 0.00002 0.00000 0.00000 37 4PX 0.00000 -0.00000 0.00004 0.00000 0.00000 38 4PY 0.00000 -0.00000 0.00001 -0.00000 0.00000 39 4PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 40 4 H 1S 0.00003 0.00000 0.00030 -0.00000 -0.00000 41 2S 0.00011 0.00000 0.00033 -0.00000 -0.00000 42 3S 0.00009 0.00000 0.00002 -0.00000 0.00000 43 4PX 0.00000 0.00000 0.00004 -0.00000 -0.00000 44 4PY 0.00000 -0.00000 0.00001 0.00000 0.00000 45 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 21 22 23 24 25 21 6D+2 0.00059 22 6D-2 -0.00000 0.00059 23 7D 0 0.00000 0.00000 0.00001 24 7D+1 -0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00008 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00008 0.00000 0.00000 -0.00000 28 2 H 1S 0.00140 0.00000 0.00009 0.00000 -0.00000 29 2S 0.00170 0.00000 0.00014 0.00000 -0.00000 30 3S 0.00016 0.00000 0.00002 0.00000 -0.00000 31 4PX 0.00000 -0.00009 -0.00000 -0.00000 -0.00000 32 4PY 0.00016 0.00000 -0.00000 -0.00000 -0.00000 33 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 34 3 H 1S 0.00035 0.00105 0.00009 -0.00000 0.00000 35 2S 0.00042 0.00127 0.00014 -0.00000 0.00000 36 3S 0.00004 0.00012 0.00002 -0.00000 0.00000 37 4PX -0.00000 0.00010 -0.00000 -0.00000 -0.00000 38 4PY -0.00002 -0.00000 -0.00000 -0.00000 0.00000 39 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 40 4 H 1S 0.00035 0.00105 0.00009 0.00000 -0.00000 41 2S 0.00042 0.00127 0.00014 0.00000 -0.00000 42 3S 0.00004 0.00012 0.00002 0.00000 -0.00000 43 4PX -0.00000 0.00010 -0.00000 -0.00000 -0.00000 44 4PY -0.00002 -0.00000 -0.00000 0.00000 -0.00000 45 4PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 26 27 28 29 30 26 7D+2 0.00006 27 7D-2 0.00000 0.00006 28 2 H 1S 0.00065 0.00000 0.07986 29 2S 0.00116 0.00000 0.08662 0.18867 30 3S 0.00023 0.00000 0.02124 0.06960 0.04335 31 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000 32 4PY -0.00002 -0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00016 0.00049 -0.00000 -0.00028 -0.00154 35 2S 0.00029 0.00087 -0.00028 -0.00296 -0.00685 36 3S 0.00006 0.00017 -0.00154 -0.00685 -0.00800 37 4PX -0.00003 0.00001 -0.00000 -0.00008 -0.00013 38 4PY -0.00001 -0.00003 0.00001 0.00017 0.00011 39 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00016 0.00049 -0.00000 -0.00028 -0.00154 41 2S 0.00029 0.00087 -0.00028 -0.00296 -0.00685 42 3S 0.00006 0.00017 -0.00154 -0.00685 -0.00800 43 4PX -0.00003 0.00001 -0.00000 -0.00008 -0.00013 44 4PY -0.00001 -0.00003 0.00001 0.00017 0.00011 45 4PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 31 32 33 34 35 31 4PX 0.00017 32 4PY 0.00000 0.00111 33 4PZ -0.00000 0.00000 0.00000 34 3 H 1S 0.00000 -0.00000 -0.00000 0.07986 35 2S 0.00012 -0.00003 -0.00000 0.08662 0.18867 36 3S 0.00012 -0.00014 -0.00000 0.02124 0.06960 37 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 38 4PY 0.00000 0.00001 -0.00000 0.00000 0.00000 39 4PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 40 4 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00028 41 2S 0.00012 -0.00003 0.00000 -0.00028 -0.00296 42 3S 0.00012 -0.00014 0.00000 -0.00154 -0.00685 43 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00009 44 4PY 0.00000 0.00001 -0.00000 -0.00000 -0.00000 45 4PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.04335 37 4PX 0.00000 0.00087 38 4PY 0.00000 0.00000 0.00040 39 4PZ 0.00000 -0.00000 -0.00000 0.00000 40 4 H 1S -0.00154 0.00000 -0.00000 -0.00000 0.07986 41 2S -0.00685 0.00009 -0.00000 -0.00000 0.08662 42 3S -0.00800 -0.00001 -0.00000 -0.00000 0.02124 43 4PX -0.00001 0.00001 -0.00000 -0.00000 0.00000 44 4PY -0.00000 0.00000 -0.00000 0.00000 0.00000 45 4PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 41 42 43 44 45 41 2S 0.18867 42 3S 0.06960 0.04335 43 4PX 0.00000 0.00000 0.00087 44 4PY 0.00000 0.00000 -0.00000 0.00040 45 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.13083 2 2S 0.85571 3 2PX 0.22607 4 2PY 0.22607 5 2PZ 0.00000 6 3S 0.71035 7 3PX 0.43406 8 3PY 0.43406 9 3PZ 0.00000 10 4S 0.42893 11 4PX 0.22701 12 4PY 0.22701 13 4PZ 0.00000 14 5S -0.00126 15 5PX 0.00242 16 5PY 0.00242 17 5PZ 0.00000 18 6D 0 0.00238 19 6D+1 0.00000 20 6D-1 0.00000 21 6D+2 0.00567 22 6D-2 0.00567 23 7D 0 0.00077 24 7D+1 0.00000 25 7D-1 0.00000 26 7D+2 0.00311 27 7D-2 0.00311 28 2 H 1S 0.27100 29 2S 0.55716 30 3S 0.18409 31 4PX 0.00266 32 4PY 0.01029 33 4PZ -0.00000 34 3 H 1S 0.27100 35 2S 0.55716 36 3S 0.18409 37 4PX 0.00838 38 4PY 0.00456 39 4PZ -0.00000 40 4 H 1S 0.27100 41 2S 0.55716 42 3S 0.18409 43 4PX 0.00838 44 4PY 0.00456 45 4PZ -0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.684264 0.413380 0.413380 0.413380 2 H 0.413380 0.668054 -0.028118 -0.028118 3 H 0.413380 -0.028118 0.668054 -0.028118 4 H 0.413380 -0.028118 -0.028118 0.668054 Mulliken charges: 1 1 B 0.075596 2 H -0.025199 3 H -0.025199 4 H -0.025199 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.000000 Electronic spatial extent (au): = 34.4853 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4183 YY= -9.4183 ZZ= -7.1794 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7463 YY= -0.7463 ZZ= 1.4926 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0798 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0798 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.0440 YYYY= -25.0440 ZZZZ= -7.6005 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -8.3480 XXZZ= -5.6690 YYZZ= -5.6690 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.447362080480D+00 E-N=-7.556768245907D+01 KE= 2.643412169528D+01 Symmetry A1 KE= 2.495938124548D+01 Symmetry A2 KE= 9.092193353995D-34 Symmetry B1 KE= 1.474740449800D+00 Symmetry B2 KE= 4.766443974563D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.763250 10.849634 2 (A1')--O -0.519131 0.892686 3 (E')--O -0.358448 0.737370 4 (E')--O -0.358448 0.737370 5 (A2")--V -0.082416 0.552512 6 (A1')--V 0.016870 0.195405 7 (E')--V 0.040884 0.140691 8 (E')--V 0.040884 0.140691 9 (A2")--V 0.063307 0.256495 10 (E')--V 0.130746 0.466005 11 (E')--V 0.130746 0.466005 12 (A1')--V 0.143111 0.577229 13 (E')--V 0.315724 0.688915 14 (E')--V 0.315724 0.688915 15 (A1')--V 0.357747 0.799329 16 (E")--V 0.379005 0.705367 17 (E")--V 0.379005 0.705367 18 (A2")--V 0.392503 1.051566 19 (E')--V 0.459320 1.140542 20 (E')--V 0.459320 1.140542 21 (A1')--V 0.535932 1.668289 22 (A1')--V 0.624948 1.175518 23 (E')--V 0.734691 1.298769 24 (E')--V 0.734691 1.298769 25 (A2')--V 1.348573 1.959600 26 (A2")--V 1.548071 2.482564 27 (E")--V 1.595646 2.215540 28 (E")--V 1.595646 2.215540 29 (E')--V 1.684289 2.590867 30 (E')--V 1.684289 2.590867 31 (A1')--V 1.842836 2.907226 32 (A2")--V 1.863547 3.862391 33 (E')--V 1.912826 4.076975 34 (E')--V 1.912826 4.076975 35 (E')--V 2.036684 2.754291 36 (E')--V 2.036684 2.754291 37 (E")--V 2.168747 3.206684 38 (E")--V 2.168747 3.206684 39 (A1')--V 2.556131 4.095181 40 (E')--V 2.608301 4.122417 41 (E')--V 2.608301 4.122417 42 (A1')--V 2.914310 4.224116 43 (E')--V 3.120226 4.173130 44 (E')--V 3.120226 4.173130 45 (A1')--V 14.417640 37.240215 Total kinetic energy from orbitals= 2.643412169528D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H3B Storage needed: 6375 in NPA, 8278 in NBO (********** available) GSVD: LWork= -15 too small for GESVD, short by 3825 words or 3825 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99955 -6.68099 2 B 1 S Val( 2S) 0.98324 -0.11351 3 B 1 S Ryd( 3S) 0.00000 0.47109 4 B 1 S Ryd( 5S) 0.00000 11.80787 5 B 1 S Ryd( 4S) 0.00000 2.39266 6 B 1 px Val( 2p) 0.84141 0.05858 7 B 1 px Ryd( 4p) 0.00000 0.72010 8 B 1 px Ryd( 5p) 0.00000 1.52231 9 B 1 px Ryd( 3p) 0.00000 0.13365 10 B 1 py Val( 2p) 0.84141 0.05858 11 B 1 py Ryd( 4p) 0.00000 0.72010 12 B 1 py Ryd( 5p) 0.00000 1.52231 13 B 1 py Ryd( 3p) 0.00000 0.13365 14 B 1 pz Val( 2p) 0.00000 -0.05058 15 B 1 pz Ryd( 4p) 0.00000 0.61272 16 B 1 pz Ryd( 5p) 0.00000 1.53925 17 B 1 pz Ryd( 3p) 0.00000 0.08744 18 B 1 dxy Ryd( 4d) 0.00084 2.49459 19 B 1 dxy Ryd( 3d) 0.00000 1.00865 20 B 1 dxz Ryd( 4d) 0.00000 2.06357 21 B 1 dxz Ryd( 3d) 0.00000 0.51608 22 B 1 dyz Ryd( 4d) 0.00000 2.06357 23 B 1 dyz Ryd( 3d) 0.00000 0.51608 24 B 1 dx2y2 Ryd( 4d) 0.00084 2.49459 25 B 1 dx2y2 Ryd( 3d) 0.00000 1.00865 26 B 1 dz2 Ryd( 4d) 0.00050 2.29213 27 B 1 dz2 Ryd( 3d) 0.00003 0.79667 28 H 2 S Val( 1S) 1.10956 -0.07852 29 H 2 S Ryd( 2S) 0.00036 0.41432 30 H 2 S Ryd( 3S) 0.00005 2.17234 31 H 2 px Ryd( 2p) 0.00002 1.67914 32 H 2 py Ryd( 2p) 0.00074 2.48089 33 H 2 pz Ryd( 2p) 0.00000 1.57456 34 H 3 S Val( 1S) 1.10956 -0.07852 35 H 3 S Ryd( 2S) 0.00036 0.41432 36 H 3 S Ryd( 3S) 0.00005 2.17234 37 H 3 px Ryd( 2p) 0.00056 2.28046 38 H 3 py Ryd( 2p) 0.00020 1.87958 39 H 3 pz Ryd( 2p) 0.00000 1.57456 40 H 4 S Val( 1S) 1.10956 -0.07852 41 H 4 S Ryd( 2S) 0.00036 0.41432 42 H 4 S Ryd( 3S) 0.00005 2.17234 43 H 4 px Ryd( 2p) 0.00056 2.28046 44 H 4 py Ryd( 2p) 0.00020 1.87958 45 H 4 pz Ryd( 2p) 0.00000 1.57456 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33219 1.99955 2.66605 0.00220 4.66781 H 2 -0.11073 0.00000 1.10956 0.00117 1.11073 H 3 -0.11073 0.00000 1.10956 0.00117 1.11073 H 4 -0.11073 0.00000 1.10956 0.00117 1.11073 ======================================================================= * Total * -0.00000 1.99955 5.99473 0.00572 8.00000 Natural Population -------------------------------------------------------- Core 1.99955 ( 99.9776% of 2) Valence 5.99473 ( 99.9121% of 6) Natural Minimal Basis 7.99428 ( 99.9285% of 8) Natural Rydberg Basis 0.00572 ( 0.0715% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.68) H 2 1S( 1.11) H 3 1S( 1.11) H 4 1S( 1.11) 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 7.99186 0.00814 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99955 ( 99.978% of 2) Valence Lewis 5.99231 ( 99.872% of 6) ================== ============================ Total Lewis 7.99186 ( 99.898% of 8) ----------------------------------------------------- Valence non-Lewis 0.00675 ( 0.084% of 8) Rydberg non-Lewis 0.00139 ( 0.017% of 8) ================== ============================ Total non-Lewis 0.00814 ( 0.102% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99744) BD ( 1) B 1 - H 2 ( 44.47%) 0.6668* B 1 s( 33.32%)p 2.00( 66.60%)d 0.00( 0.08%) 0.0001 0.5772 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8161 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 -0.0258 -0.0017 -0.0129 0.0030 ( 55.53%) 0.7452* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0009 -0.0002 0.0000 -0.0255 0.0000 2. (1.99744) BD ( 1) B 1 - H 3 ( 44.47%) 0.6668* B 1 s( 33.32%)p 2.00( 66.60%)d 0.00( 0.08%) 0.0001 0.5772 0.0000 0.0000 0.0000 -0.7068 0.0000 0.0000 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0223 0.0015 0.0000 0.0000 0.0000 0.0000 0.0129 0.0009 -0.0129 0.0030 ( 55.53%) 0.7452* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0009 -0.0002 0.0221 0.0128 0.0000 3. (1.99744) BD ( 1) B 1 - H 4 ( 44.47%) 0.6668* B 1 s( 33.32%)p 2.00( 66.60%)d 0.00( 0.08%) 0.0001 0.5772 0.0000 0.0000 0.0000 0.7068 0.0000 0.0000 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0129 0.0009 -0.0129 0.0030 ( 55.53%) 0.7452* H 4 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0009 -0.0002 -0.0221 0.0128 0.0000 4. (1.99955) CR ( 1) B 1 s(100.00%) 1.0000 -0.0001 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 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(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(100.00%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) B 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) B 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) B 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 19. (0.00000) RY*(14) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) B 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 25. (0.00000) RY*(20) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) B 1 s( 0.05%)p 0.00( 0.00%)d99.99( 99.95%) 27. (0.00000) RY*(22) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00039) RY*( 1) H 2 s( 92.36%)p 0.08( 7.64%) -0.0080 0.9610 0.0027 0.0000 -0.2764 0.0000 29. (0.00005) RY*( 2) H 2 s( 99.40%)p 0.01( 0.60%) 30. (0.00002) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 2 s( 8.30%)p11.05( 91.70%) 32. (0.00000) RY*( 5) H 2 s( 0.00%)p 1.00(100.00%) 33. (0.00039) RY*( 1) H 3 s( 92.36%)p 0.08( 7.64%) -0.0080 0.9610 0.0027 0.2393 0.1382 0.0000 34. (0.00005) RY*( 2) H 3 s( 99.40%)p 0.01( 0.60%) 35. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 4) H 3 s( 8.30%)p11.05( 91.70%) 37. (0.00000) RY*( 5) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00039) RY*( 1) H 4 s( 92.36%)p 0.08( 7.64%) -0.0080 0.9610 0.0027 -0.2393 0.1382 0.0000 39. (0.00005) RY*( 2) H 4 s( 99.40%)p 0.01( 0.60%) 40. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 4 s( 8.30%)p11.05( 91.70%) 42. (0.00000) RY*( 5) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00225) BD*( 1) B 1 - H 2 ( 55.53%) 0.7452* B 1 s( 33.32%)p 2.00( 66.60%)d 0.00( 0.08%) 0.0001 0.5772 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8161 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 -0.0258 -0.0017 -0.0129 0.0030 ( 44.47%) -0.6668* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0009 -0.0002 0.0000 -0.0255 0.0000 44. (0.00225) BD*( 1) B 1 - H 3 ( 55.53%) 0.7452* B 1 s( 33.32%)p 2.00( 66.60%)d 0.00( 0.08%) 0.0001 0.5772 0.0000 0.0000 0.0000 -0.7068 0.0000 0.0000 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0223 0.0015 0.0000 0.0000 0.0000 0.0000 0.0129 0.0009 -0.0129 0.0030 ( 44.47%) -0.6668* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0009 -0.0002 0.0221 0.0128 0.0000 45. (0.00225) BD*( 1) B 1 - H 4 ( 55.53%) 0.7452* B 1 s( 33.32%)p 2.00( 66.60%)d 0.00( 0.08%) 0.0001 0.5772 0.0000 0.0000 0.0000 0.7068 0.0000 0.0000 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0129 0.0009 -0.0129 0.0030 ( 44.47%) -0.6668* H 4 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0009 -0.0002 -0.0221 0.0128 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 / 44. BD*( 1) B 1 - H 3 0.57 0.80 0.019 1. BD ( 1) B 1 - H 2 / 45. BD*( 1) B 1 - H 4 0.57 0.80 0.019 2. BD ( 1) B 1 - H 3 / 43. BD*( 1) B 1 - H 2 0.57 0.80 0.019 2. BD ( 1) B 1 - H 3 / 45. BD*( 1) B 1 - H 4 0.57 0.80 0.019 3. BD ( 1) B 1 - H 4 / 43. BD*( 1) B 1 - H 2 0.57 0.80 0.019 3. BD ( 1) B 1 - H 4 / 44. BD*( 1) B 1 - H 3 0.57 0.80 0.019 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99744 -0.43798 44(g),45(g) 2. BD ( 1) B 1 - H 3 1.99744 -0.43798 43(g),45(g) 3. BD ( 1) B 1 - H 4 1.99744 -0.43798 43(g),44(g) 4. CR ( 1) B 1 1.99955 -6.68085 5. LP*( 1) B 1 0.00000 0.47109 6. RY*( 1) B 1 0.00000 11.80787 7. RY*( 2) B 1 0.00000 2.39266 8. RY*( 3) B 1 0.00000 0.72010 9. RY*( 4) B 1 0.00000 1.52231 10. RY*( 5) B 1 0.00000 0.13365 11. RY*( 6) B 1 0.00000 0.72010 12. RY*( 7) B 1 0.00000 1.52231 13. RY*( 8) B 1 0.00000 0.13365 14. RY*( 9) B 1 0.00000 -0.05058 15. RY*( 10) B 1 0.00000 0.61272 16. RY*( 11) B 1 0.00000 1.53925 17. RY*( 12) B 1 0.00000 0.08744 18. RY*( 13) B 1 0.00000 2.49098 19. RY*( 14) B 1 0.00000 1.00871 20. RY*( 15) B 1 0.00000 2.06357 21. RY*( 16) B 1 0.00000 0.51608 22. RY*( 17) B 1 0.00000 2.06357 23. RY*( 18) B 1 0.00000 0.51608 24. RY*( 19) B 1 0.00000 2.49098 25. RY*( 20) B 1 0.00000 1.00871 26. RY*( 21) B 1 0.00000 2.28910 27. RY*( 22) B 1 0.00000 0.79639 28. RY*( 1) H 2 0.00039 0.62030 29. RY*( 2) H 2 0.00005 2.10178 30. RY*( 3) H 2 0.00002 1.67914 31. RY*( 4) H 2 0.00000 2.34475 32. RY*( 5) H 2 0.00000 1.57456 33. RY*( 1) H 3 0.00039 0.62030 34. RY*( 2) H 3 0.00005 2.10178 35. RY*( 3) H 3 0.00002 1.67914 36. RY*( 4) H 3 0.00000 2.34475 37. RY*( 5) H 3 0.00000 1.57456 38. RY*( 1) H 4 0.00039 0.62030 39. RY*( 2) H 4 0.00005 2.10178 40. RY*( 3) H 4 0.00002 1.67914 41. RY*( 4) H 4 0.00000 2.34475 42. RY*( 5) H 4 0.00000 1.57456 43. BD*( 1) B 1 - H 2 0.00225 0.36481 44. BD*( 1) B 1 - H 3 0.00225 0.36481 45. BD*( 1) B 1 - H 4 0.00225 0.36481 ------------------------------- Total Lewis 7.99186 ( 99.8982%) Valence non-Lewis 0.00675 ( 0.0844%) Rydberg non-Lewis 0.00139 ( 0.0174%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\B1H3\ESSELMAN\01-Sep-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H3B\\0,1\B\H ,1,1.188907\H,1,1.18890704,2,119.9999711\H,1,1.18890704,2,119.9999711, 3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-26.6223434\RMSD=1.3 99e-09\Dipole=0.,0.,0.\Quadrupole=-0.5548679,1.1097358,-0.5548679,0.,0 .,0.\PG=D03H [O(B1),3C2(H1)]\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 5.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 1 13:47:59 2026.