Entering Link 1 = C:\G09W\l1.exe PID= 3228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 01-Nov-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ls1109\Desktop\3rd Year Lab\dw.chk --------------------------------------------------- # freq b3lyp/3-21g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- BH3_OPT2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.88313 -0.4375 0. H -0.70313 -0.4375 0. H -2.47313 0.58441 0. H -2.47313 -1.45941 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.883125 -0.437500 0.000000 2 1 0 -0.703125 -0.437500 0.000000 3 1 0 -2.473125 0.584410 0.000000 4 1 0 -2.473125 -1.459410 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.180000 2.043820 2.043820 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 1.180000 0.000000 3 1 0 -1.021910 -0.590000 0.000000 4 1 0 1.021910 -0.590000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0914958 240.0914958 120.0457479 Standard basis: 3-21G (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, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5035762047 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 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= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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") (E') (E') (A1') (E') (E') (A2") (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) = -26.4619750022 A.U. after 8 cycles Convg = 0.8974D-08 -V/T = 2.0113 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=808158. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 4.89D-16 1.11D-08 XBig12= 7.60D+00 2.24D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.89D-16 1.11D-08 XBig12= 4.04D-02 1.04D-01. 6 vectors produced by pass 2 Test12= 4.89D-16 1.11D-08 XBig12= 6.34D-05 4.79D-03. 6 vectors produced by pass 3 Test12= 4.89D-16 1.11D-08 XBig12= 7.81D-08 1.46D-04. 3 vectors produced by pass 4 Test12= 4.89D-16 1.11D-08 XBig12= 3.73D-11 2.92D-06. 3 vectors produced by pass 5 Test12= 4.89D-16 1.11D-08 XBig12= 2.11D-15 2.82D-08. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 12.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.72622 -0.51987 -0.35825 -0.35825 Alpha virt. eigenvalues -- -0.07397 0.19190 0.19190 0.19929 0.40173 Alpha virt. eigenvalues -- 0.40173 0.46484 0.60147 1.10512 1.15268 Alpha virt. eigenvalues -- 1.15268 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.72622 -0.51987 -0.35825 -0.35825 -0.07397 1 1 B 1S 0.98588 -0.20098 0.00000 0.00000 0.00000 2 2S 0.09763 0.24684 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38790 0.00000 4 2PY 0.00000 0.00000 0.38790 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45056 6 3S -0.05600 0.42766 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.18661 0.00000 8 3PY 0.00000 0.00000 0.18661 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67827 10 2 H 1S -0.00576 0.15518 0.25975 0.00000 0.00000 11 2S 0.01316 0.10176 0.29997 0.00000 0.00000 12 3 H 1S -0.00576 0.15518 -0.12987 -0.22495 0.00000 13 2S 0.01316 0.10176 -0.14999 -0.25978 0.00000 14 4 H 1S -0.00576 0.15518 -0.12987 0.22495 0.00000 15 2S 0.01316 0.10176 -0.14999 0.25978 0.00000 6 7 8 9 10 (E')--V (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.19190 0.19190 0.19929 0.40173 0.40173 1 1 B 1S 0.00000 0.00000 -0.15757 0.00000 0.00000 2 2S 0.00000 0.00000 0.16294 0.00000 0.00000 3 2PX 0.23325 0.00000 0.00000 1.03057 0.00000 4 2PY 0.00000 0.23325 0.00000 0.00000 1.03057 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 2.75984 0.00000 0.00000 7 3PX 1.97213 0.00000 0.00000 -0.95531 0.00000 8 3PY 0.00000 1.97213 0.00000 0.00000 -0.95531 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.11883 -0.09218 0.00000 0.13898 11 2S 0.00000 -1.85102 -1.30913 0.00000 -0.14678 12 3 H 1S 0.10291 0.05942 -0.09218 -0.12036 -0.06949 13 2S 1.60303 0.92551 -1.30913 0.12712 0.07339 14 4 H 1S -0.10291 0.05942 -0.09218 0.12036 -0.06949 15 2S -1.60303 0.92551 -1.30913 -0.12712 0.07339 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.46484 0.60147 1.10512 1.15268 1.15268 1 1 B 1S 0.00000 0.02339 0.08620 0.00000 0.00000 2 2S 0.00000 -1.40366 -0.92921 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.51930 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.51930 5 2PZ 1.11066 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.84913 2.54483 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.07467 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.07467 9 3PZ -0.98819 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29345 0.71284 0.00000 -1.13223 11 2S 0.00000 -0.12214 -1.27697 0.00000 1.70963 12 3 H 1S 0.00000 -0.29345 0.71284 -0.98054 0.56612 13 2S 0.00000 -0.12214 -1.27697 1.48058 -0.85482 14 4 H 1S 0.00000 -0.29345 0.71284 0.98054 0.56612 15 2S 0.00000 -0.12214 -1.27697 -1.48058 -0.85482 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.02468 2 2S 0.09328 0.14093 3 2PX 0.00000 0.00000 0.30094 4 2PY 0.00000 0.00000 0.00000 0.30094 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.28232 0.20020 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14477 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14477 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07374 0.07549 0.00000 0.20151 0.00000 11 2S -0.01495 0.05281 0.00000 0.23272 0.00000 12 3 H 1S -0.07374 0.07549 -0.17452 -0.10076 0.00000 13 2S -0.01495 0.05281 -0.20154 -0.11636 0.00000 14 4 H 1S -0.07374 0.07549 0.17452 -0.10076 0.00000 15 2S -0.01495 0.05281 0.20154 -0.11636 0.00000 6 7 8 9 10 6 3S 0.37206 7 3PX 0.00000 0.06964 8 3PY 0.00000 0.00000 0.06964 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13338 0.00000 0.09694 0.00000 0.18317 11 2S 0.08556 0.00000 0.11195 0.00000 0.18726 12 3 H 1S 0.13338 -0.08395 -0.04847 0.00000 -0.01924 13 2S 0.08556 -0.09695 -0.05598 0.00000 -0.04649 14 4 H 1S 0.13338 0.08395 -0.04847 0.00000 -0.01924 15 2S 0.08556 0.09695 -0.05598 0.00000 -0.04649 11 12 13 14 15 11 2S 0.20102 12 3 H 1S -0.04649 0.18317 13 2S -0.06893 0.18726 0.20102 14 4 H 1S -0.04649 -0.01924 -0.04649 0.18317 15 2S -0.06893 -0.04649 -0.06893 0.18726 0.20102 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02468 2 2S 0.01706 0.14093 3 2PX 0.00000 0.00000 0.30094 4 2PY 0.00000 0.00000 0.00000 0.30094 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04908 0.15521 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07981 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07981 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00125 0.01720 0.00000 0.07259 0.00000 11 2S -0.00142 0.02497 0.00000 0.08145 0.00000 12 3 H 1S -0.00125 0.01720 0.05444 0.01815 0.00000 13 2S -0.00142 0.02497 0.06109 0.02036 0.00000 14 4 H 1S -0.00125 0.01720 0.05444 0.01815 0.00000 15 2S -0.00142 0.02497 0.06109 0.02036 0.00000 6 7 8 9 10 6 3S 0.37206 7 3PX 0.00000 0.06964 8 3PY 0.00000 0.00000 0.06964 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04092 0.00000 0.04087 0.00000 0.18317 11 2S 0.05757 0.00000 0.07056 0.00000 0.12095 12 3 H 1S 0.04092 0.03065 0.01022 0.00000 -0.00003 13 2S 0.05757 0.05292 0.01764 0.00000 -0.00315 14 4 H 1S 0.04092 0.03065 0.01022 0.00000 -0.00003 15 2S 0.05757 0.05292 0.01764 0.00000 -0.00315 11 12 13 14 15 11 2S 0.20102 12 3 H 1S -0.00315 0.18317 13 2S -0.01758 0.12095 0.20102 14 4 H 1S -0.00315 -0.00003 -0.00315 0.18317 15 2S -0.01758 -0.00315 -0.01758 0.12095 0.20102 Gross orbital populations: 1 1 1 B 1S 1.98465 2 2S 0.43971 3 2PX 0.61181 4 2PY 0.61181 5 2PZ 0.00000 6 3S 0.77367 7 3PX 0.31660 8 3PY 0.31660 9 3PZ 0.00000 10 2 H 1S 0.46808 11 2S 0.51363 12 3 H 1S 0.46808 13 2S 0.51363 14 4 H 1S 0.46808 15 2S 0.51363 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.844442 0.403467 0.403467 0.403467 2 H 0.403467 0.626096 -0.023922 -0.023922 3 H 0.403467 -0.023922 0.626096 -0.023922 4 H 0.403467 -0.023922 -0.023922 0.626096 Mulliken atomic charges: 1 1 B -0.054842 2 H 0.018281 3 H 0.018281 4 H 0.018281 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 APT atomic charges: 1 1 B 0.479498 2 H -0.159825 3 H -0.159831 4 H -0.159831 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 34.0545 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= -9.2674 YY= -9.2674 ZZ= -7.2057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6873 YY= -0.6873 ZZ= 1.3745 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0620 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0620 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0984 YYYY= -23.0984 ZZZZ= -7.3178 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6995 XXZZ= -5.2458 YYZZ= -5.2458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.503576204726D+00 E-N=-7.517769688471D+01 KE= 2.616649907560D+01 Symmetry A1 KE= 2.470978132161D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.456717753991D+00 Symmetry B2 KE= 2.276463872677D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.726219 10.743578 2 (A1')--O -0.519874 0.882954 3 (E')--O -0.358254 0.728359 4 (E')--O -0.358254 0.728359 5 (A2")--V -0.073972 0.625978 6 (E')--V 0.191896 0.617939 7 (E')--V 0.191896 0.617939 8 (A1')--V 0.199293 0.957181 9 (E')--V 0.401732 1.450537 10 (E')--V 0.401732 1.450537 11 (A2")--V 0.464842 1.622783 12 (A1')--V 0.601468 1.408693 13 (A1')--V 1.105123 2.535545 14 (E')--V 1.152684 2.524098 15 (E')--V 1.152684 2.524098 Total kinetic energy from orbitals= 2.616649907560D+01 Exact polarizability: 14.631 0.000 14.632 0.000 0.000 7.984 Approx polarizability: 17.362 0.000 17.362 0.000 0.000 9.182 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3_OPT2 Storage needed: 789 in NPA, 970 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99902 -6.63854 2 B 1 S Val( 2S) 0.95583 -0.08308 3 B 1 S Ryd( 3S) 0.00000 0.67133 4 B 1 px Val( 2p) 0.85418 0.10362 5 B 1 px Ryd( 3p) 0.00000 0.37047 6 B 1 py Val( 2p) 0.85418 0.10362 7 B 1 py Ryd( 3p) 0.00000 0.37047 8 B 1 pz Val( 2p) 0.00000 -0.04349 9 B 1 pz Ryd( 3p) 0.00000 0.43436 10 H 2 S Val( 1S) 1.11193 -0.05165 11 H 2 S Ryd( 2S) 0.00033 0.89766 12 H 3 S Val( 1S) 1.11193 -0.05165 13 H 3 S Ryd( 2S) 0.00033 0.89766 14 H 4 S Val( 1S) 1.11193 -0.05165 15 H 4 S Ryd( 2S) 0.00033 0.89766 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33679 1.99902 2.66419 0.00000 4.66321 H 2 -0.11226 0.00000 1.11193 0.00033 1.11226 H 3 -0.11226 0.00000 1.11193 0.00033 1.11226 H 4 -0.11226 0.00000 1.11193 0.00033 1.11226 ======================================================================= * Total * 0.00000 1.99902 6.00000 0.00099 8.00000 Natural Population -------------------------------------------------------- Core 1.99902 ( 99.9508% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99901 ( 99.9877% of 8) Natural Rydberg Basis 0.00099 ( 0.0123% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.96)2p( 1.71) 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 7.99554 0.00446 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99902 ( 99.951% of 2) Valence Lewis 5.99652 ( 99.942% of 6) ================== ============================ Total Lewis 7.99554 ( 99.944% of 8) ----------------------------------------------------- Valence non-Lewis 0.00348 ( 0.043% of 8) Rydberg non-Lewis 0.00099 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00446 ( 0.056% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99884) BD ( 1) B 1 - H 2 ( 44.40%) 0.6663* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 55.60%) 0.7457* H 2 s(100.00%) 1.0000 0.0000 2. (1.99884) BD ( 1) B 1 - H 3 ( 44.40%) 0.6663* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 55.60%) 0.7457* H 3 s(100.00%) 1.0000 0.0000 3. (1.99884) BD ( 1) B 1 - H 4 ( 44.40%) 0.6663* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 55.60%) 0.7457* H 4 s(100.00%) 1.0000 0.0000 4. (1.99902) 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 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00033) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00033) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00033) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00116) BD*( 1) B 1 - H 2 ( 55.60%) 0.7457* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 44.40%) -0.6663* H 2 s(100.00%) 1.0000 0.0000 14. (0.00116) BD*( 1) B 1 - H 3 ( 55.60%) 0.7457* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 44.40%) -0.6663* H 3 s(100.00%) 1.0000 0.0000 15. (0.00116) BD*( 1) B 1 - H 4 ( 55.60%) 0.7457* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 44.40%) -0.6663* H 4 s(100.00%) 1.0000 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 1.54 7.54 0.096 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.54 7.54 0.096 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.54 7.54 0.096 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99884 -0.43956 2. BD ( 1) B 1 - H 3 1.99884 -0.43956 3. BD ( 1) B 1 - H 4 1.99884 -0.43956 4. CR ( 1) B 1 1.99902 -6.63856 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67133 6. RY*( 1) B 1 0.00000 0.37047 7. RY*( 2) B 1 0.00000 0.37047 8. RY*( 3) B 1 0.00000 -0.04349 9. RY*( 4) B 1 0.00000 0.43436 10. RY*( 1) H 2 0.00033 0.89768 11. RY*( 1) H 3 0.00033 0.89768 12. RY*( 1) H 4 0.00033 0.89768 13. BD*( 1) B 1 - H 2 0.00116 0.42928 14. BD*( 1) B 1 - H 3 0.00116 0.42928 15. BD*( 1) B 1 - H 4 0.00116 0.42928 ------------------------------- Total Lewis 7.99554 ( 99.9442%) Valence non-Lewis 0.00348 ( 0.0435%) Rydberg non-Lewis 0.00099 ( 0.0123%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -290.4069 -290.2444 -290.2444 -0.0039 -0.0018 0.0470 Low frequencies --- 1117.5847 1186.2078 1186.2089 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1117.5847 1186.2078 1186.2089 Red. masses -- 1.2531 1.1084 1.1084 Frc consts -- 0.9221 0.9189 0.9189 IR Inten -- 95.5092 11.3180 11.3204 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.14 -0.38 0.00 4 1 0.00 0.00 -0.57 -0.38 -0.59 0.00 0.14 0.38 0.00 4 5 6 A1' E' E' Frequencies -- 2687.4998 2834.3833 2834.3841 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 4.2888 5.3299 5.3299 IR Inten -- 0.0000 102.2058 102.1993 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 4 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.51689 7.51689 15.03378 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.52256 11.52256 5.76128 Rotational constants (GHZ): 240.09150 240.09150 120.04575 Zero-point vibrational energy 70856.4 (Joules/Mol) 16.93509 (Kcal/Mol) Vibrational temperatures: 1607.95 1706.69 1706.69 3866.71 4078.04 (Kelvin) 4078.04 Zero-point correction= 0.026988 (Hartree/Particle) Thermal correction to Energy= 0.029879 Thermal correction to Enthalpy= 0.030823 Thermal correction to Gibbs Free Energy= 0.009464 Sum of electronic and zero-point Energies= -26.434987 Sum of electronic and thermal Energies= -26.432096 Sum of electronic and thermal Enthalpies= -26.431152 Sum of electronic and thermal Free Energies= -26.452511 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.749 6.657 44.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 10.944 Vibrational 16.972 0.695 0.146 Q Log10(Q) Ln(Q) Total Bot 0.443372D-04 -4.353232 -10.023687 Total V=0 0.114884D+09 8.060261 18.559437 Vib (Bot) 0.390238D-12 -12.408670 -28.572019 Vib (V=0) 0.101117D+01 0.004823 0.011105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.549879D+02 1.740267 4.007114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.007204600 0.000000000 0.000000000 3 1 -0.003602300 0.006239367 0.000000000 4 1 -0.003602300 -0.006239367 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007204600 RMS 0.003602300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.44532 Y1 0.00000 0.44532 Z1 0.00000 0.00000 0.11211 X2 -0.26008 0.00000 0.00000 0.27268 Y2 0.00000 -0.03681 0.00000 0.00000 0.03094 Z2 0.00000 0.00000 -0.03737 0.00000 0.00000 X3 -0.09262 0.09668 0.00000 -0.00630 0.01803 Y3 0.09668 -0.20426 0.00000 -0.00203 0.00293 Z3 0.00000 0.00000 -0.03737 0.00000 0.00000 X4 -0.09262 -0.09668 0.00000 -0.00630 -0.01803 Y4 -0.09668 -0.20426 0.00000 0.00203 0.00293 Z4 0.00000 0.00000 -0.03737 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01032 X3 0.00000 0.09137 Y3 0.00000 -0.10468 0.21225 Z3 0.01353 0.00000 0.00000 0.01032 X4 0.00000 0.00755 0.01003 0.00000 0.09137 Y4 0.00000 -0.01003 -0.01092 0.00000 0.10468 Z4 0.01353 0.00000 0.00000 0.01353 0.00000 Y4 Z4 Y4 0.21225 Z4 0.00000 0.01032 ITU= 0 Eigenvalues --- 0.07287 0.07287 0.12807 0.27547 0.60671 Eigenvalues --- 0.60671 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.83D-08 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.55859 0.00000 0.00000 0.00000 0.00000 -3.55859 Y1 -0.82676 0.00000 0.00000 0.00000 0.00000 -0.82676 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.32871 0.00720 0.00000 0.02615 0.02615 -1.30256 Y2 -0.82676 0.00000 0.00000 0.00000 0.00000 -0.82676 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -4.67353 -0.00360 0.00000 -0.01308 -0.01308 -4.68661 Y3 1.10437 0.00624 0.00000 0.02265 0.02265 1.12702 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.67353 -0.00360 0.00000 -0.01308 -0.01308 -4.68661 Y4 -2.75789 -0.00624 0.00000 -0.02265 -0.02265 -2.78054 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007205 0.000450 NO RMS Force 0.003602 0.000300 NO Maximum Displacement 0.026154 0.001800 NO RMS Displacement 0.013077 0.001200 NO Predicted change in Energy=-2.826425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-279|Freq|RB3LYP|3-21G|B1H3|LS1109|01-Nov-2011|0||# freq b3lyp/3-21g geom=connectivity pop=(full,nbo)||BH3_OPT2||0,1|B,-1.88312 50225,-0.4374999913,0.|H,-0.70312502,-0.4374999889,0.|H,-2.4731250258, 0.5844099862,0.|H,-2.4731250217,-1.4594099711,0.||Version=IA32W-G09Rev B.01|State=1-A1'|HF=-26.461975|RMSD=8.974e-009|RMSF=3.602e-003|ZeroPoi nt=0.0269878|Thermal=0.0298791|Dipole=0.,0.,0.|DipoleDeriv=0.478175,0. ,0.,0.,0.4782139,0.,0.,0.,0.4821048,-0.2414593,0.,0.,0.,-0.0773453,0., 0.,0.,-0.1606702,-0.1183658,0.0710602,0.,0.071058,-0.2004325,0.,0.,0., -0.1606938,-0.1183658,-0.0710602,0.,-0.071058,-0.2004325,0.,0.,0.,-0.1 606938|Polar=14.6319194,0.,14.6314131,0.,0.,7.984469|PG=D03H [O(B1),3C 2(H1)]|NImag=0||0.44532462,0.,0.44532387,0.,0.,0.11210970,-0.26007699, 0.,0.,0.27268101,0.,-0.03680728,0.,0.,0.03093876,0.,0.,-0.03737338,0., 0.,0.01031583,-0.09262426,0.09667830,0.,-0.00630185,0.01802558,0.,0.09 137432,0.09667863,-0.20425893,0.,-0.00202846,0.00293410,0.,-0.10467747 ,0.21224545,0.,0.,-0.03737077,0.,0.,0.01352878,0.,0.,0.01031583,-0.092 62426,-0.09667830,0.,-0.00630185,-0.01802558,0.,0.00755207,0.01002702, 0.,0.09137432,-0.09667863,-0.20425893,0.,0.00202846,0.00293410,0.,-0.0 1002702,-0.01091982,0.,0.10467747,0.21224545,0.,0.,-0.03737077,0.,0.,0 .01352878,0.,0.,0.01352878,0.,0.,0.01031583||0.,0.,0.,-0.00720460,0.,0 .,0.00360230,-0.00623937,0.,0.00360230,0.00623937,0.|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 10:28:56 2011.