Entering Link 1 = C:\G09W\l1.exe PID= 1088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 30-Nov-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\jonathan_bh3_optMO.chk ---------------------------------------- # b3lyp/6-31g geom=connectivity pop=full ---------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------ BH3 MO ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B(Iso=11) 0. 0. 0. H(Iso=1) 0. 1.5 0. H(Iso=1) -1.29904 -0.75 0. H(Iso=1) 1.29904 -0.75 0. 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 1.500000 0.000000 3 1 0 -1.299038 -0.750000 0.000000 4 1 0 1.299038 -0.750000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.598076 0.000000 4 H 1.500000 2.598076 2.598076 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 1.500000 0.000000 3 1 0 1.299038 -0.750000 0.000000 4 1 0 -1.299038 -0.750000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5792669 148.5792669 74.2896335 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.9028128558 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=913416. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.5260577131 A.U. after 9 cycles Convg = 0.2086D-08 -V/T = 2.0289 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.85211 -0.47503 -0.32609 -0.32609 Alpha virt. eigenvalues -- -0.08271 0.03311 0.09843 0.09843 0.41540 Alpha virt. eigenvalues -- 0.43170 0.43170 0.55683 0.80260 0.86313 Alpha virt. eigenvalues -- 0.86313 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.85211 -0.47503 -0.32609 -0.32609 -0.08271 1 1 B 1S 0.99519 -0.19413 0.00000 0.00000 0.00000 2 2S 0.03392 0.34192 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.36773 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.36773 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51847 6 3S -0.01813 0.37897 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15244 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15244 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.59084 10 2 H 1S -0.00079 0.13878 0.00000 0.26885 0.00000 11 2S 0.00304 0.12053 0.00000 0.34029 0.00000 12 3 H 1S -0.00079 0.13878 0.23283 -0.13443 0.00000 13 2S 0.00304 0.12053 0.29470 -0.17014 0.00000 14 4 H 1S -0.00079 0.13878 -0.23283 -0.13443 0.00000 15 2S 0.00304 0.12053 -0.29470 -0.17014 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 0.03311 0.09843 0.09843 0.41540 0.43170 1 1 B 1S -0.18024 0.00000 0.00000 0.00000 0.00000 2 2S 0.28903 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.49089 0.00000 0.00000 4 2PY 0.00000 -0.49089 0.00000 0.00000 -1.13738 5 2PZ 0.00000 0.00000 0.00000 1.16946 0.00000 6 3S 1.30506 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.12074 0.00000 0.00000 8 3PY 0.00000 -1.12074 0.00000 0.00000 1.76154 9 3PZ 0.00000 0.00000 0.00000 -1.13462 0.00000 10 2 H 1S -0.15240 0.14183 0.00000 0.00000 -0.10070 11 2S -0.73836 1.18211 0.00000 0.00000 -0.61275 12 3 H 1S -0.15240 -0.07091 -0.12283 0.00000 0.05035 13 2S -0.73836 -0.59106 -1.02374 0.00000 0.30638 14 4 H 1S -0.15240 -0.07091 0.12283 0.00000 0.05035 15 2S -0.73836 -0.59106 1.02374 0.00000 0.30638 11 12 13 14 15 (E')--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.43170 0.55683 0.80260 0.86313 0.86313 1 1 B 1S 0.00000 0.00199 0.02016 0.00000 0.00000 2 2S 0.00000 -1.97889 -0.86348 0.00000 0.00000 3 2PX -1.13738 0.00000 0.00000 0.00000 0.23825 4 2PY 0.00000 0.00000 0.00000 0.23825 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.61598 1.93610 0.00000 0.00000 7 3PX 1.76154 0.00000 0.00000 0.00000 -0.62409 8 3PY 0.00000 0.00000 0.00000 -0.62409 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.24406 0.70605 -1.08226 0.00000 11 2S 0.00000 -0.32057 -1.07404 1.38137 0.00000 12 3 H 1S -0.08721 -0.24406 0.70605 0.54113 -0.93727 13 2S -0.53066 -0.32057 -1.07404 -0.69069 1.19630 14 4 H 1S 0.08721 -0.24406 0.70605 0.54113 0.93727 15 2S 0.53066 -0.32057 -1.07404 -0.69069 -1.19630 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05618 2 2S -0.06524 0.23613 3 2PX 0.00000 0.00000 0.27046 4 2PY 0.00000 0.00000 0.00000 0.27046 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.18322 0.25793 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11211 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11211 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.05545 0.09485 0.00000 0.19773 0.00000 11 2S -0.04074 0.08263 0.00000 0.25027 0.00000 12 3 H 1S -0.05545 0.09485 0.17124 -0.09887 0.00000 13 2S -0.04074 0.08263 0.21674 -0.12513 0.00000 14 4 H 1S -0.05545 0.09485 -0.17124 -0.09887 0.00000 15 2S -0.04074 0.08263 -0.21674 -0.12513 0.00000 6 7 8 9 10 6 3S 0.28789 7 3PX 0.00000 0.04648 8 3PY 0.00000 0.00000 0.04648 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.10522 0.00000 0.08197 0.00000 0.18309 11 2S 0.09124 0.00000 0.10375 0.00000 0.21642 12 3 H 1S 0.10522 0.07099 -0.04098 0.00000 -0.03376 13 2S 0.09124 0.08985 -0.05187 0.00000 -0.05804 14 4 H 1S 0.10522 -0.07099 -0.04098 0.00000 -0.03376 15 2S 0.09124 -0.08985 -0.05187 0.00000 -0.05804 11 12 13 14 15 11 2S 0.26066 12 3 H 1S -0.05804 0.18309 13 2S -0.08672 0.21642 0.26066 14 4 H 1S -0.05804 -0.03376 -0.05804 0.18309 15 2S -0.08672 -0.05804 -0.08672 0.21642 0.26066 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05618 2 2S -0.01454 0.23613 3 2PX 0.00000 0.00000 0.27046 4 2PY 0.00000 0.00000 0.00000 0.27046 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03641 0.21867 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06992 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06992 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00035 0.01353 0.00000 0.04638 0.00000 11 2S -0.00279 0.03152 0.00000 0.08116 0.00000 12 3 H 1S -0.00035 0.01353 0.03478 0.01159 0.00000 13 2S -0.00279 0.03152 0.06087 0.02029 0.00000 14 4 H 1S -0.00035 0.01353 0.03478 0.01159 0.00000 15 2S -0.00279 0.03152 0.06087 0.02029 0.00000 6 7 8 9 10 6 3S 0.28789 7 3PX 0.00000 0.04648 8 3PY 0.00000 0.00000 0.04648 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.02592 0.00000 0.03450 0.00000 0.18309 11 2S 0.05103 0.00000 0.06557 0.00000 0.14247 12 3 H 1S 0.02592 0.02588 0.00863 0.00000 -0.00001 13 2S 0.05103 0.04918 0.01639 0.00000 -0.00163 14 4 H 1S 0.02592 0.02588 0.00863 0.00000 -0.00001 15 2S 0.05103 0.04918 0.01639 0.00000 -0.00163 11 12 13 14 15 11 2S 0.26066 12 3 H 1S -0.00163 0.18309 13 2S -0.01242 0.14247 0.26066 14 4 H 1S -0.00163 -0.00001 -0.00163 0.18309 15 2S -0.01242 -0.00163 -0.01242 0.14247 0.26066 Gross orbital populations: 1 1 1 B 1S 1.99583 2 2S 0.57539 3 2PX 0.53168 4 2PY 0.53168 5 2PZ 0.00000 6 3S 0.70100 7 3PX 0.26651 8 3PY 0.26651 9 3PZ 0.00000 10 2 H 1S 0.44226 11 2S 0.60154 12 3 H 1S 0.44226 13 2S 0.60154 14 4 H 1S 0.44226 15 2S 0.60154 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.829171 0.346475 0.346475 0.346475 2 H 0.346475 0.728689 -0.015681 -0.015681 3 H 0.346475 -0.015681 0.728689 -0.015681 4 H 0.346475 -0.015681 -0.015681 0.728689 Mulliken atomic charges: 1 1 B 0.131405 2 H -0.043802 3 H -0.043802 4 H -0.043802 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 45.0638 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= -10.0640 YY= -10.0640 ZZ= -8.0627 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6671 YY= -0.6671 ZZ= 1.3342 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3378 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3378 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.1221 YYYY= -34.1221 ZZZZ= -8.4935 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3740 XXZZ= -7.5484 YYZZ= -7.5484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.902812855765D+00 E-N=-7.180235792422D+01 KE= 2.578151161369D+01 Symmetry A1 KE= 2.457317781260D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.208333801088D+00 Symmetry B2 KE= 1.889151448147D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.852108 10.861147 2 (A1')--O -0.475026 0.821275 3 (E')--O -0.326089 0.604167 4 (E')--O -0.326089 0.604167 5 (A2")--V -0.082711 0.676607 6 (A1')--V 0.033112 1.047063 7 (E')--V 0.098432 0.807816 8 (E')--V 0.098432 0.807816 9 (A2")--V 0.415396 1.548143 10 (E')--V 0.431704 1.443786 11 (E')--V 0.431704 1.443786 12 (A1')--V 0.556832 1.363184 13 (A1')--V 0.802604 1.931054 14 (E')--V 0.863133 2.006768 15 (E')--V 0.863133 2.006768 Total kinetic energy from orbitals= 2.578151161369D+01 1|1|UNPC-CH-LAPTOP-21|SP|RB3LYP|6-31G|B1H3|JDP07|30-Nov-2009|0||# b3ly p/6-31g geom=connectivity pop=full||BH3 MO||0,1|B,0,0.,0.,0.|H,0,0.,1. 50000011,0.|H,0,-1.29903821,-0.75000006,0.|H,0,1.29903821,-0.75000006, 0.||Version=IA32W-G09RevA.02|State=1-A1'|HF=-26.5260577|RMSD=2.086e-00 9|Dipole=0.,0.,0.|Quadrupole=-0.4959696,-0.4959696,0.9919393,0.,0.,0.| PG=D03H [O(B1),3C2(H1)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 13:46:18 2009.