Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/103859/Gau-14060.inp" -scrdir="/scratch/webmo-13362/103859/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14061. 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: EM64L-G09RevD.01 24-Apr-2013 11-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------- H4B(-1) ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.24201 B2 1.24201 B3 1.24201 B4 1.24201 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. 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 1.242009 3 1 0 1.170977 0.000000 -0.414003 4 1 0 -0.585488 1.014096 -0.414003 5 1 0 -0.585488 -1.014096 -0.414003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.242009 0.000000 3 H 1.242009 2.028192 0.000000 4 H 1.242009 2.028192 2.028192 0.000000 5 H 1.242009 2.028192 2.028192 2.028192 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.717074 0.717074 0.717074 3 1 0 -0.717074 -0.717074 0.717074 4 1 0 0.717074 -0.717074 -0.717074 5 1 0 -0.717074 0.717074 -0.717074 --------------------------------------------------------------------- Rotational constants (GHZ): 121.9029215 121.9029215 121.9029215 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.0867782868 Hartrees. NAtoms= 5 NActive= 5 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= 23 RedAO= T EigKep= 1.56D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 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 (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=919898. 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) = -27.2471165452 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.42240 -0.22577 -0.03235 -0.03235 -0.03235 Alpha virt. eigenvalues -- 0.41600 0.41600 0.41600 0.43495 0.67635 Alpha virt. eigenvalues -- 0.67635 0.67635 0.96260 1.15625 1.15625 Alpha virt. eigenvalues -- 1.15625 1.24915 1.56897 1.56897 2.07630 Alpha virt. eigenvalues -- 2.07630 2.07630 3.78171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -6.42240 -0.22577 -0.03235 -0.03235 -0.03235 1 1 B 1S 0.99302 -0.18545 0.00000 0.00000 0.00000 2 2S 0.05558 0.27546 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.33531 4 2PY 0.00000 0.00000 0.00000 0.33531 0.00000 5 2PZ 0.00000 0.00000 0.33531 0.00000 0.00000 6 3S -0.02592 0.19168 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.15150 8 3PY 0.00000 0.00000 0.00000 0.15150 0.00000 9 3PZ 0.00000 0.00000 0.15150 0.00000 0.00000 10 4XX -0.00895 0.00912 0.00000 0.00000 0.00000 11 4YY -0.00895 0.00912 0.00000 0.00000 0.00000 12 4ZZ -0.00895 0.00912 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02649 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.02649 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02649 16 2 H 1S -0.00076 0.13793 0.16309 0.16309 0.16309 17 2S 0.00492 0.13489 0.22773 0.22773 0.22773 18 3 H 1S -0.00076 0.13793 0.16309 -0.16309 -0.16309 19 2S 0.00492 0.13489 0.22773 -0.22773 -0.22773 20 4 H 1S -0.00076 0.13793 -0.16309 -0.16309 0.16309 21 2S 0.00492 0.13489 -0.22773 -0.22773 0.22773 22 5 H 1S -0.00076 0.13793 -0.16309 0.16309 -0.16309 23 2S 0.00492 0.13489 -0.22773 0.22773 -0.22773 6 7 8 9 10 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 0.41600 0.41600 0.41600 0.43495 0.67635 1 1 B 1S 0.00000 0.00000 0.00000 -0.19481 0.00000 2 2S 0.00000 0.00000 0.00000 0.21044 0.00000 3 2PX 0.25922 0.00000 0.00000 0.00000 -1.05442 4 2PY 0.00000 0.25922 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.25922 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 3.24666 0.00000 7 3PX 1.69275 0.00000 0.00000 0.00000 1.14127 8 3PY 0.00000 1.69275 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.69275 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.02960 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02960 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.02960 0.00000 13 4XY 0.00000 0.00000 -0.00947 0.00000 0.00000 14 4XZ 0.00000 -0.00947 0.00000 0.00000 0.00000 15 4YZ -0.00947 0.00000 0.00000 0.00000 -0.06754 16 2 H 1S -0.05727 -0.05727 -0.05727 0.02103 -0.15830 17 2S -1.03759 -1.03759 -1.03759 -1.28820 0.06024 18 3 H 1S 0.05727 0.05727 -0.05727 0.02103 0.15830 19 2S 1.03759 1.03759 -1.03759 -1.28820 -0.06024 20 4 H 1S -0.05727 0.05727 0.05727 0.02103 -0.15830 21 2S -1.03759 1.03759 1.03759 -1.28820 0.06024 22 5 H 1S 0.05727 -0.05727 0.05727 0.02103 0.15830 23 2S 1.03759 -1.03759 1.03759 -1.28820 -0.06024 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.67635 0.67635 0.96260 1.15625 1.15625 1 1 B 1S 0.00000 0.00000 -0.13595 0.00000 0.00000 2 2S 0.00000 0.00000 -1.73767 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.65722 0.00000 4 2PY -1.05442 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -1.05442 0.00000 0.00000 -0.65722 6 3S 0.00000 0.00000 4.79544 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.18624 0.00000 8 3PY 1.14127 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 1.14127 0.00000 0.00000 1.18624 10 4XX 0.00000 0.00000 -0.07910 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.07910 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.07910 0.00000 0.00000 13 4XY 0.00000 -0.06754 0.00000 0.00000 0.35303 14 4XZ -0.06754 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.35303 0.00000 16 2 H 1S -0.15830 -0.15830 -0.35948 0.54063 0.54063 17 2S 0.06024 0.06024 -0.91467 -0.98772 -0.98772 18 3 H 1S 0.15830 -0.15830 -0.35948 -0.54063 0.54063 19 2S -0.06024 0.06024 -0.91467 0.98772 -0.98772 20 4 H 1S 0.15830 0.15830 -0.35948 0.54063 -0.54063 21 2S -0.06024 -0.06024 -0.91467 -0.98772 0.98772 22 5 H 1S -0.15830 0.15830 -0.35948 -0.54063 -0.54063 23 2S 0.06024 -0.06024 -0.91467 0.98772 0.98772 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.15625 1.24915 1.56897 1.56897 2.07630 1 1 B 1S 0.00000 0.04166 0.00000 0.00000 0.00000 2 2S 0.00000 -1.79370 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.65722 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22305 6 3S 0.00000 4.35082 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.18624 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23582 10 4XX 0.00000 -0.01675 0.99063 -0.13658 0.00000 11 4YY 0.00000 -0.01675 -0.61359 -0.78962 0.00000 12 4ZZ 0.00000 -0.01675 -0.37704 0.92620 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.09820 14 4XZ 0.35303 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.54063 0.56306 0.00000 0.00000 -0.49718 17 2S -0.98772 -1.35115 0.00000 0.00000 0.12636 18 3 H 1S -0.54063 0.56306 0.00000 0.00000 -0.49718 19 2S 0.98772 -1.35115 0.00000 0.00000 0.12636 20 4 H 1S -0.54063 0.56306 0.00000 0.00000 0.49718 21 2S 0.98772 -1.35115 0.00000 0.00000 -0.12636 22 5 H 1S 0.54063 0.56306 0.00000 0.00000 0.49718 23 2S -0.98772 -1.35115 0.00000 0.00000 -0.12636 21 22 23 (T2)--V (T2)--V (A1)--V Eigenvalues -- 2.07630 2.07630 3.78171 1 1 B 1S 0.00000 0.00000 -0.49397 2 2S 0.00000 0.00000 4.03501 3 2PX 0.00000 0.22305 0.00000 4 2PY 0.22305 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.72538 7 3PX 0.00000 0.23582 0.00000 8 3PY 0.23582 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -2.12248 11 4YY 0.00000 0.00000 -2.12248 12 4ZZ 0.00000 0.00000 -2.12248 13 4XY 0.00000 0.00000 0.00000 14 4XZ 1.09820 0.00000 0.00000 15 4YZ 0.00000 1.09820 0.00000 16 2 H 1S -0.49718 -0.49718 0.16331 17 2S 0.12636 0.12636 -0.46720 18 3 H 1S 0.49718 0.49718 0.16331 19 2S -0.12636 -0.12636 -0.46720 20 4 H 1S 0.49718 -0.49718 0.16331 21 2S -0.12636 0.12636 -0.46720 22 5 H 1S -0.49718 0.49718 0.16331 23 2S 0.12636 -0.12636 -0.46720 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04095 2 2S 0.00821 0.15794 3 2PX 0.00000 0.00000 0.22486 4 2PY 0.00000 0.00000 0.00000 0.22486 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22486 6 3S -0.12258 0.10272 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10160 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10160 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10160 10 4XX -0.02116 0.00403 0.00000 0.00000 0.00000 11 4YY -0.02116 0.00403 0.00000 0.00000 0.00000 12 4ZZ -0.02116 0.00403 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.01776 14 4XZ 0.00000 0.00000 0.00000 0.01776 0.00000 15 4YZ 0.00000 0.00000 0.01776 0.00000 0.00000 16 2 H 1S -0.05266 0.07590 0.10937 0.10937 0.10937 17 2S -0.04025 0.07486 0.15272 0.15272 0.15272 18 3 H 1S -0.05266 0.07590 -0.10937 -0.10937 0.10937 19 2S -0.04025 0.07486 -0.15272 -0.15272 0.15272 20 4 H 1S -0.05266 0.07590 0.10937 -0.10937 -0.10937 21 2S -0.04025 0.07486 0.15272 -0.15272 -0.15272 22 5 H 1S -0.05266 0.07590 -0.10937 0.10937 -0.10937 23 2S -0.04025 0.07486 -0.15272 0.15272 -0.15272 6 7 8 9 10 6 3S 0.07483 7 3PX 0.00000 0.04590 8 3PY 0.00000 0.00000 0.04590 9 3PZ 0.00000 0.00000 0.00000 0.04590 10 4XX 0.00396 0.00000 0.00000 0.00000 0.00033 11 4YY 0.00396 0.00000 0.00000 0.00000 0.00033 12 4ZZ 0.00396 0.00000 0.00000 0.00000 0.00033 13 4XY 0.00000 0.00000 0.00000 0.00803 0.00000 14 4XZ 0.00000 0.00000 0.00803 0.00000 0.00000 15 4YZ 0.00000 0.00803 0.00000 0.00000 0.00000 16 2 H 1S 0.05292 0.04941 0.04941 0.04941 0.00253 17 2S 0.05146 0.06900 0.06900 0.06900 0.00237 18 3 H 1S 0.05292 -0.04941 -0.04941 0.04941 0.00253 19 2S 0.05146 -0.06900 -0.06900 0.06900 0.00237 20 4 H 1S 0.05292 0.04941 -0.04941 -0.04941 0.00253 21 2S 0.05146 0.06900 -0.06900 -0.06900 0.00237 22 5 H 1S 0.05292 -0.04941 0.04941 -0.04941 0.00253 23 2S 0.05146 -0.06900 0.06900 -0.06900 0.00237 11 12 13 14 15 11 4YY 0.00033 12 4ZZ 0.00033 0.00033 13 4XY 0.00000 0.00000 0.00140 14 4XZ 0.00000 0.00000 0.00000 0.00140 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00140 16 2 H 1S 0.00253 0.00253 0.00864 0.00864 0.00864 17 2S 0.00237 0.00237 0.01207 0.01207 0.01207 18 3 H 1S 0.00253 0.00253 0.00864 -0.00864 -0.00864 19 2S 0.00237 0.00237 0.01207 -0.01207 -0.01207 20 4 H 1S 0.00253 0.00253 -0.00864 -0.00864 0.00864 21 2S 0.00237 0.00237 -0.01207 -0.01207 0.01207 22 5 H 1S 0.00253 0.00253 -0.00864 0.00864 -0.00864 23 2S 0.00237 0.00237 -0.01207 0.01207 -0.01207 16 17 18 19 20 16 2 H 1S 0.19763 17 2S 0.26004 0.34761 18 3 H 1S -0.01514 -0.03708 0.19763 19 2S -0.03708 -0.06729 0.26004 0.34761 20 4 H 1S -0.01514 -0.03708 -0.01514 -0.03708 0.19763 21 2S -0.03708 -0.06729 -0.03708 -0.06729 0.26004 22 5 H 1S -0.01514 -0.03708 -0.01514 -0.03708 -0.01514 23 2S -0.03708 -0.06729 -0.03708 -0.06729 -0.03708 21 22 23 21 2S 0.34761 22 5 H 1S -0.03708 0.19763 23 2S -0.06729 0.26004 0.34761 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04095 2 2S 0.00183 0.15794 3 2PX 0.00000 0.00000 0.22486 4 2PY 0.00000 0.00000 0.00000 0.22486 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22486 6 3S -0.02436 0.08709 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06336 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06336 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06336 10 4XX -0.00193 0.00291 0.00000 0.00000 0.00000 11 4YY -0.00193 0.00291 0.00000 0.00000 0.00000 12 4ZZ -0.00193 0.00291 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 -0.00124 0.01932 0.02361 0.02361 0.02361 17 2S -0.00405 0.03756 0.03168 0.03168 0.03168 18 3 H 1S -0.00124 0.01932 0.02361 0.02361 0.02361 19 2S -0.00405 0.03756 0.03168 0.03168 0.03168 20 4 H 1S -0.00124 0.01932 0.02361 0.02361 0.02361 21 2S -0.00405 0.03756 0.03168 0.03168 0.03168 22 5 H 1S -0.00124 0.01932 0.02361 0.02361 0.02361 23 2S -0.00405 0.03756 0.03168 0.03168 0.03168 6 7 8 9 10 6 3S 0.07483 7 3PX 0.00000 0.04590 8 3PY 0.00000 0.00000 0.04590 9 3PZ 0.00000 0.00000 0.00000 0.04590 10 4XX 0.00250 0.00000 0.00000 0.00000 0.00033 11 4YY 0.00250 0.00000 0.00000 0.00000 0.00011 12 4ZZ 0.00250 0.00000 0.00000 0.00000 0.00011 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 0.01710 0.01305 0.01305 0.01305 0.00051 17 2S 0.03443 0.02494 0.02494 0.02494 0.00089 18 3 H 1S 0.01710 0.01305 0.01305 0.01305 0.00051 19 2S 0.03443 0.02494 0.02494 0.02494 0.00089 20 4 H 1S 0.01710 0.01305 0.01305 0.01305 0.00051 21 2S 0.03443 0.02494 0.02494 0.02494 0.00089 22 5 H 1S 0.01710 0.01305 0.01305 0.01305 0.00051 23 2S 0.03443 0.02494 0.02494 0.02494 0.00089 11 12 13 14 15 11 4YY 0.00033 12 4ZZ 0.00011 0.00033 13 4XY 0.00000 0.00000 0.00140 14 4XZ 0.00000 0.00000 0.00000 0.00140 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00140 16 2 H 1S 0.00051 0.00051 0.00177 0.00177 0.00177 17 2S 0.00089 0.00089 0.00088 0.00088 0.00088 18 3 H 1S 0.00051 0.00051 0.00177 0.00177 0.00177 19 2S 0.00089 0.00089 0.00088 0.00088 0.00088 20 4 H 1S 0.00051 0.00051 0.00177 0.00177 0.00177 21 2S 0.00089 0.00089 0.00088 0.00088 0.00088 22 5 H 1S 0.00051 0.00051 0.00177 0.00177 0.00177 23 2S 0.00089 0.00089 0.00088 0.00088 0.00088 16 17 18 19 20 16 2 H 1S 0.19763 17 2S 0.17119 0.34761 18 3 H 1S -0.00009 -0.00356 0.19763 19 2S -0.00356 -0.02058 0.17119 0.34761 20 4 H 1S -0.00009 -0.00356 -0.00009 -0.00356 0.19763 21 2S -0.00356 -0.02058 -0.00356 -0.02058 0.17119 22 5 H 1S -0.00009 -0.00356 -0.00009 -0.00356 -0.00009 23 2S -0.00356 -0.02058 -0.00356 -0.02058 -0.00356 21 22 23 21 2S 0.34761 22 5 H 1S -0.00356 0.19763 23 2S -0.02058 0.17119 0.34761 Gross orbital populations: 1 1 1 B 1S 1.99146 2 2S 0.48311 3 2PX 0.50940 4 2PY 0.50940 5 2PZ 0.50940 6 3S 0.35115 7 3PX 0.26122 8 3PY 0.26122 9 3PZ 0.26122 10 4XX 0.00964 11 4YY 0.00964 12 4ZZ 0.00964 13 4XY 0.01199 14 4XZ 0.01199 15 4YZ 0.01199 16 2 H 1S 0.50989 17 2S 0.68949 18 3 H 1S 0.50989 19 2S 0.68949 20 4 H 1S 0.50989 21 2S 0.68949 22 5 H 1S 0.50989 23 2S 0.68949 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.621984 0.395121 0.395121 0.395121 0.395121 2 H 0.395121 0.887619 -0.027786 -0.027786 -0.027786 3 H 0.395121 -0.027786 0.887619 -0.027786 -0.027786 4 H 0.395121 -0.027786 -0.027786 0.887619 -0.027786 5 H 0.395121 -0.027786 -0.027786 -0.027786 0.887619 Mulliken charges: 1 1 B -0.202469 2 H -0.199383 3 H -0.199383 4 H -0.199383 5 H -0.199383 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 53.1142 Charge= -1.0000 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= -13.9343 YY= -13.9343 ZZ= -13.9343 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.4941 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4983 YYYY= -32.4983 ZZZZ= -32.4983 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2743 XXZZ= -11.2743 YYZZ= -11.2743 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.008677828684D+01 E-N=-8.480416749093D+01 KE= 2.699225191799D+01 Symmetry A KE= 2.316968540447D+01 Symmetry B1 KE= 1.274188837839D+00 Symmetry B2 KE= 1.274188837839D+00 Symmetry B3 KE= 1.274188837839D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.422399 10.800982 2 (A1)--O -0.225769 0.783861 3 (T2)--O -0.032354 0.637094 4 (T2)--O -0.032354 0.637094 5 (T2)--O -0.032354 0.637094 6 (T2)--V 0.415999 0.586362 7 (T2)--V 0.415999 0.586362 8 (T2)--V 0.415999 0.586362 9 (A1)--V 0.434953 1.008431 10 (T2)--V 0.676348 1.411204 11 (T2)--V 0.676348 1.411204 12 (T2)--V 0.676348 1.411204 13 (A1)--V 0.962601 1.314545 14 (T2)--V 1.156249 2.120198 15 (T2)--V 1.156249 2.120198 16 (T2)--V 1.156249 2.120198 17 (A1)--V 1.249146 2.472730 18 (E)--V 1.568972 2.100000 19 (E)--V 1.568972 2.100000 20 (T2)--V 2.076300 2.888270 21 (T2)--V 2.076300 2.888270 22 (T2)--V 2.076300 2.888270 23 (A1)--V 3.781713 7.882488 Total kinetic energy from orbitals= 2.699225191799D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/103859/Gau-14061.EIn" output file "/scratch/webmo-13362/103859/Gau-14061.EOu" message file "/scratch/webmo-13362/103859/Gau-14061.EMs" fchk file "/scratch/webmo-13362/103859/Gau-14061.EFC" mat. el file "/scratch/webmo-13362/103859/Gau-14061.EUF" Writing Wrt12E file "/scratch/webmo-13362/103859/Gau-14061.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 276 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: H4B(-1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 B 1 s Cor( 1s) 1.99999 -6.42236 2 B 1 s Val( 2s) 0.87280 0.30691 3 B 1 s Ryd( 4s) 0.00000 0.99094 4 B 1 s Ryd( 3s) 0.00000 3.77300 5 B 1 px Val( 2p) 0.90972 0.31796 6 B 1 px Ryd( 3p) 0.00000 0.67007 7 B 1 py Val( 2p) 0.90972 0.31796 8 B 1 py Ryd( 3p) 0.00000 0.67007 9 B 1 pz Val( 2p) 0.90972 0.31796 10 B 1 pz Ryd( 3p) 0.00000 0.67007 11 B 1 dxy Ryd( 3d) 0.00137 1.97083 12 B 1 dxz Ryd( 3d) 0.00137 1.97083 13 B 1 dyz Ryd( 3d) 0.00137 1.97083 14 B 1 dx2y2 Ryd( 3d) 0.00000 1.56897 15 B 1 dz2 Ryd( 3d) 0.00000 1.56897 16 H 2 s Val( 1s) 1.09842 0.24615 17 H 2 s Ryd( 2s) 0.00007 1.03704 18 H 3 s Val( 1s) 1.09842 0.24615 19 H 3 s Ryd( 2s) 0.00007 1.03704 20 H 4 s Val( 1s) 1.09842 0.24615 21 H 4 s Ryd( 2s) 0.00007 1.03704 22 H 5 s Val( 1s) 1.09842 0.24615 23 H 5 s Ryd( 2s) 0.00007 1.03704 Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- B 1 -0.60605 1.99999 3.60194 0.00412 5.60605 H 2 -0.09849 0.00000 1.09842 0.00007 1.09849 H 3 -0.09849 0.00000 1.09842 0.00007 1.09849 H 4 -0.09849 0.00000 1.09842 0.00007 1.09849 H 5 -0.09849 0.00000 1.09842 0.00007 1.09849 ==================================================================== * Total * -1.00000 1.99999 7.99562 0.00439 10.00000 Natural Population --------------------------------------------------------- Core 1.99999 ( 99.9996% of 2) Valence 7.99562 ( 99.9453% of 8) Natural Minimal Basis 9.99561 ( 99.9561% of 10) Natural Rydberg Basis 0.00439 ( 0.0439% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2s( 0.87)2p( 2.73) H 2 1s( 1.10) H 3 1s( 1.10) H 4 1s( 1.10) H 5 1s( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 9.99917 0.00083 1 4 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 7.99918 ( 99.990% of 8) ================== ============================= Total Lewis 9.99917 ( 99.992% of 10) ----------------------------------------------------- Valence non-Lewis 0.00055 ( 0.006% of 10) Rydberg non-Lewis 0.00027 ( 0.003% of 10) ================== ============================= Total non-Lewis 0.00083 ( 0.008% of 10) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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 2. (1.99980) BD ( 1) B 1- H 2 ( 45.08%) 0.6714* B 1 s( 25.00%)p 3.00( 74.89%)d 0.00( 0.11%) 0.0000 0.5000 0.0000 0.0000 0.4996 0.0000 0.4996 0.0000 0.4996 0.0000 0.0194 0.0194 0.0194 0.0000 0.0000 ( 54.92%) 0.7411* H 2 s(100.00%) 1.0000 -0.0001 3. (1.99980) BD ( 1) B 1- H 3 ( 45.08%) 0.6714* B 1 s( 25.00%)p 3.00( 74.89%)d 0.00( 0.11%) 0.0000 0.5000 0.0000 0.0000 -0.4996 0.0000 -0.4996 0.0000 0.4996 0.0000 0.0194 -0.0194 -0.0194 0.0000 0.0000 ( 54.92%) 0.7411* H 3 s(100.00%) 1.0000 -0.0001 4. (1.99980) BD ( 1) B 1- H 4 ( 45.08%) 0.6714* B 1 s( 25.00%)p 3.00( 74.89%)d 0.00( 0.11%) 0.0000 0.5000 0.0000 0.0000 0.4996 0.0000 -0.4996 0.0000 -0.4996 0.0000 -0.0194 -0.0194 0.0194 0.0000 0.0000 ( 54.92%) 0.7411* H 4 s(100.00%) 1.0000 -0.0001 5. (1.99980) BD ( 1) B 1- H 5 ( 45.08%) 0.6714* B 1 s( 25.00%)p 3.00( 74.89%)d 0.00( 0.11%) 0.0000 0.5000 0.0000 0.0000 -0.4996 0.0000 0.4996 0.0000 -0.4996 0.0000 -0.0194 0.0194 -0.0194 0.0000 0.0000 ( 54.92%) 0.7411* H 5 s(100.00%) 1.0000 -0.0001 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00014) BD*( 1) B 1- H 2 ( 54.92%) 0.7411* B 1 s( 25.00%)p 3.00( 74.89%)d 0.00( 0.11%) 0.0000 -0.5000 0.0000 0.0000 -0.4996 0.0000 -0.4996 0.0000 -0.4996 0.0000 -0.0194 -0.0194 -0.0194 0.0000 0.0000 ( 45.08%) -0.6714* H 2 s(100.00%) -1.0000 0.0001 7. (0.00014) BD*( 1) B 1- H 3 ( 54.92%) 0.7411* B 1 s( 25.00%)p 3.00( 74.89%)d 0.00( 0.11%) 0.0000 -0.5000 0.0000 0.0000 0.4996 0.0000 0.4996 0.0000 -0.4996 0.0000 -0.0194 0.0194 0.0194 0.0000 0.0000 ( 45.08%) -0.6714* H 3 s(100.00%) -1.0000 0.0001 8. (0.00014) BD*( 1) B 1- H 4 ( 54.92%) 0.7411* B 1 s( 25.00%)p 3.00( 74.89%)d 0.00( 0.11%) 0.0000 -0.5000 0.0000 0.0000 -0.4996 0.0000 0.4996 0.0000 0.4996 0.0000 0.0194 0.0194 -0.0194 0.0000 0.0000 ( 45.08%) -0.6714* H 4 s(100.00%) -1.0000 0.0001 9. (0.00014) BD*( 1) B 1- H 5 ( 54.92%) 0.7411* B 1 s( 25.00%)p 3.00( 74.89%)d 0.00( 0.11%) 0.0000 -0.5000 0.0000 0.0000 0.4996 0.0000 -0.4996 0.0000 0.4996 0.0000 0.0194 -0.0194 0.0194 0.0000 0.0000 ( 45.08%) -0.6714* H 5 s(100.00%) -1.0000 0.0001 10. (0.00000) RY ( 1) B 1 s(100.00%) 11. (0.00000) RY ( 2) B 1 s(100.00%) 12. (0.00000) RY ( 3) B 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 4) B 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY ( 5) B 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY ( 6) B 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 16. (0.00000) RY ( 7) B 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 17. (0.00000) RY ( 8) B 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 18. (0.00000) RY ( 9) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY (10) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00007) RY ( 1) H 2 s(100.00%) 21. (0.00007) RY ( 1) H 3 s(100.00%) 22. (0.00007) RY ( 1) H 4 s(100.00%) 23. (0.00007) RY ( 1) H 5 s(100.00%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-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(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H4B) ------ Lewis -------------------------------------- 1. CR ( 1) B 1 1.99999 -6.42236 2. BD ( 1) B 1- H 2 1.99980 -0.08058 3. BD ( 1) B 1- H 3 1.99980 -0.08058 4. BD ( 1) B 1- H 4 1.99980 -0.08058 5. BD ( 1) B 1- H 5 1.99980 -0.08058 ------ non-Lewis ---------------------------------- 6. BD*( 1) B 1- H 2 0.00014 0.64664 7. BD*( 1) B 1- H 3 0.00014 0.64664 8. BD*( 1) B 1- H 4 0.00014 0.64664 9. BD*( 1) B 1- H 5 0.00014 0.64664 10. RY ( 1) B 1 0.00000 1.85511 11. RY ( 2) B 1 0.00000 2.90883 12. RY ( 3) B 1 0.00000 0.67007 13. RY ( 4) B 1 0.00000 0.67007 14. RY ( 5) B 1 0.00000 0.67007 15. RY ( 6) B 1 0.00000 1.96448 16. RY ( 7) B 1 0.00000 1.96448 17. RY ( 8) B 1 0.00000 1.96448 18. RY ( 9) B 1 0.00000 1.56897 19. RY (10) B 1 0.00000 1.56897 20. RY ( 1) H 2 0.00007 1.03710 21. RY ( 1) H 3 0.00007 1.03710 22. RY ( 1) H 4 0.00007 1.03710 23. RY ( 1) H 5 0.00007 1.03710 ------------------------------- Total Lewis 9.99917 ( 99.9917%) Valence non-Lewis 0.00055 ( 0.0055%) Rydberg non-Lewis 0.00027 ( 0.0027%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE BOND S 1 2 S 1 3 S 1 4 S 1 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 711500 words of 99986325 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00083, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00083 0.00011 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. B 0 1 1 1 1 2. H 1 0 0 0 0 3. H 1 0 0 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. B t 0.0000 1.0000 1.0000 1.0000 1.0000 c --- 0.9015 0.9015 0.9015 0.9015 i --- 0.0985 0.0985 0.0985 0.0985 2. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.9015 --- 0.0000 0.0000 0.0000 i 0.0985 --- 0.0000 0.0000 0.0000 3. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.9015 0.0000 --- 0.0000 0.0000 i 0.0985 0.0000 --- 0.0000 0.0000 4. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.9015 0.0000 0.0000 --- 0.0000 i 0.0985 0.0000 0.0000 --- 0.0000 5. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.9015 0.0000 0.0000 0.0000 --- i 0.0985 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. B 4.0000 3.6061 0.3939 2. H 1.0000 0.9015 0.0985 3. H 1.0000 0.9015 0.0985 4. H 1.0000 0.9015 0.0985 5. H 1.0000 0.9015 0.0985 $NRTSTR STR ! Wgt =100.00% BOND S 1 2 S 1 3 S 1 4 S 1 5 END END $END Maximum scratch memory used by NBO was 857580 words Maximum scratch memory used by G09NBO was 10959 words Read Unf file /scratch/webmo-13362/103859/Gau-14061.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H4B(-1) NAtoms= 5 NBasis= 23 NBsUse= 23 ICharg= -1 Multip= 1 NE= 10 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 N= 5 0 0 0 0 Recovered energy= -27.2471165452 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-31G(d)\B1H4(1-)\BESSELMAN\11-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\H4B(-1)\\-1,1\B\H,1,1.242008601\H,1,1.242008601,2,109.47122063\H,1, 1.242008601,2,109.47122063,3,-120.,0\H,1,1.242008601,2,109.47122063,3, 120.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-27.2471165\RMSD=2.273e -09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(B1),4C3(H1)] \\@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 13.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 11 06:05:49 2017.