Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5320. 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. 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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 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: EM64W-G09RevD.01 13-Apr-2013 07-May-2018 ****************************************** %chk=H:\3rdYearLab\Inorganic Comp\ANMOLSADHWANI_bh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- BH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H -1.32664 -0.76594 0. H 0. 1.53187 0. H 1.32664 -0.76594 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 0.000000 0.000000 0.000000 2 1 0 -1.326640 -0.765936 0.000000 3 1 0 0.000000 1.531872 0.000000 4 1 0 1.326640 -0.765936 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.531872 0.000000 3 H 1.531872 2.653280 0.000000 4 H 1.531872 2.653280 2.653280 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 1.531872 0.000000 3 1 0 -1.326640 -0.765936 0.000000 4 1 0 1.326640 -0.765936 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.4609459 142.4609459 71.2304730 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7799997637 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= 30 RedAO= T EigKep= 5.87D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 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') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (E") (E") (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=992019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.5204837497 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0350 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 2.29D+01 3.40D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 2.89D-01 3.23D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 1.48D-03 1.83D-02. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 5.18D-07 3.10D-04. 6 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 1.43D-10 5.75D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 4.35D-14 9.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-16 Solved reduced A of dimension 44 with 9 vectors. Isotropic polarizability for W= 0.000000 21.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.86468 -0.46737 -0.32014 -0.32014 Alpha virt. eigenvalues -- -0.08074 0.02345 0.09275 0.09275 0.41539 Alpha virt. eigenvalues -- 0.42487 0.42487 0.53978 0.78278 0.81113 Alpha virt. eigenvalues -- 0.81113 1.20518 1.20518 1.33904 1.34358 Alpha virt. eigenvalues -- 1.34358 2.02407 2.11630 2.13437 2.13437 Alpha virt. eigenvalues -- 2.20626 2.20626 2.47526 2.66373 2.66373 Alpha virt. eigenvalues -- 3.46867 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.86468 -0.46737 -0.32014 -0.32014 -0.08074 1 1 B 1S 0.99327 -0.19221 0.00000 0.00000 0.00000 2 2S 0.05014 0.33399 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.35955 0.00000 4 2PY 0.00000 0.00000 0.35955 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51857 6 3S -0.01362 0.37998 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.15546 0.00000 8 3PY 0.00000 0.00000 0.15546 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.58725 10 4XX -0.00848 0.01074 -0.02128 0.00000 0.00000 11 4YY -0.00848 0.01074 0.02128 0.00000 0.00000 12 4ZZ -0.00870 -0.01107 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02458 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 -0.00052 0.13543 0.26647 0.00000 0.00000 17 2S 0.00190 0.12402 0.34322 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00379 0.00000 19 3PY 0.00043 -0.00913 -0.00799 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01067 21 3 H 1S -0.00052 0.13543 -0.13324 -0.23077 0.00000 22 2S 0.00190 0.12402 -0.17161 -0.29724 0.00000 23 3PX -0.00037 0.00791 -0.00510 -0.00504 0.00000 24 3PY -0.00021 0.00456 0.00084 -0.00510 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01067 26 4 H 1S -0.00052 0.13543 -0.13324 0.23077 0.00000 27 2S 0.00190 0.12402 -0.17161 0.29724 0.00000 28 3PX 0.00037 -0.00791 0.00510 -0.00504 0.00000 29 3PY -0.00021 0.00456 0.00084 0.00510 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01067 6 7 8 9 10 (A1')--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 0.02345 0.09275 0.09275 0.41539 0.42487 1 1 B 1S -0.17757 0.00000 0.00000 0.00000 0.00000 2 2S 0.28919 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.49478 0.00000 -1.10737 4 2PY 0.00000 -0.49478 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.16941 0.00000 6 3S 1.21168 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.05624 0.00000 1.69486 8 3PY 0.00000 -1.05624 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.13238 0.00000 10 4XX -0.00736 -0.01942 0.00000 0.00000 0.00000 11 4YY -0.00736 0.01942 0.00000 0.00000 0.00000 12 4ZZ 0.01803 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02242 0.00000 0.07629 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 -0.15523 0.14299 0.00000 0.00000 0.00000 17 2S -0.70034 1.11014 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.01759 0.00000 0.02669 19 3PY -0.00930 0.00946 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00486 0.00000 21 3 H 1S -0.15523 -0.07149 0.12383 0.00000 0.09127 22 2S -0.70034 -0.55507 0.96141 0.00000 0.48404 23 3PX 0.00806 0.01171 -0.00270 0.00000 0.04608 24 3PY 0.00465 -0.01083 -0.01171 0.00000 0.01120 25 3PZ 0.00000 0.00000 0.00000 -0.00486 0.00000 26 4 H 1S -0.15523 -0.07149 -0.12383 0.00000 -0.09127 27 2S -0.70034 -0.55507 -0.96141 0.00000 -0.48404 28 3PX -0.00806 -0.01171 -0.00270 0.00000 0.04608 29 3PY 0.00465 -0.01083 0.01171 0.00000 -0.01120 30 3PZ 0.00000 0.00000 0.00000 -0.00486 0.00000 11 12 13 14 15 (E')--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.42487 0.53978 0.78278 0.81113 0.81113 1 1 B 1S 0.00000 -0.01943 0.02196 0.00000 0.00000 2 2S 0.00000 -1.70786 -1.06743 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.29502 4 2PY -1.10737 0.00000 0.00000 0.29502 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.46059 2.07706 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.78187 8 3PY 1.69486 0.00000 0.00000 -0.78187 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.06607 -0.15560 0.11573 0.24965 0.00000 11 4YY -0.06607 -0.15560 0.11573 -0.24965 0.00000 12 4ZZ 0.00000 0.03692 -0.13919 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.28827 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 -0.10539 -0.25429 0.66015 -0.97735 0.00000 17 2S -0.55892 -0.25660 -1.07841 1.41581 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.01296 19 3PY 0.05255 0.03553 -0.01664 0.04182 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.05269 -0.25429 0.66015 0.48867 -0.84641 22 2S 0.27946 -0.25660 -1.07841 -0.70790 1.22613 23 3PX 0.01120 -0.03077 0.01441 0.01250 -0.03460 24 3PY 0.03315 -0.01777 0.00832 0.02017 -0.01250 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.05269 -0.25429 0.66015 0.48867 0.84641 27 2S 0.27946 -0.25660 -1.07841 -0.70790 -1.22613 28 3PX -0.01120 0.03077 -0.01441 -0.01250 -0.03460 29 3PY 0.03315 -0.01777 0.00832 0.02017 0.01250 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.20518 1.20518 1.33904 1.34358 1.34358 1 1 B 1S 0.00000 0.00000 0.00444 0.00000 0.00000 2 2S 0.00000 0.00000 0.33979 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.18780 4 2PY 0.00000 0.00000 0.00000 0.18780 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.37947 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.39915 8 3PY 0.00000 0.00000 0.00000 -0.39915 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.45845 0.73177 0.00000 11 4YY 0.00000 0.00000 -0.45845 -0.73177 0.00000 12 4ZZ 0.00000 0.00000 0.92143 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.84497 14 4XZ 0.94428 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.94428 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.25197 0.47104 0.00000 17 2S 0.00000 0.00000 -0.04562 -0.07636 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.14743 19 3PY 0.00000 0.00000 0.12566 0.20722 0.00000 20 3PZ 0.00000 0.19034 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.25197 -0.23552 -0.40793 22 2S 0.00000 0.00000 -0.04562 0.03818 0.06613 23 3PX 0.00000 0.00000 -0.10882 0.02589 0.19227 24 3PY 0.00000 0.00000 -0.06283 0.16238 0.02589 25 3PZ -0.16484 -0.09517 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.25197 -0.23552 0.40793 27 2S 0.00000 0.00000 -0.04562 0.03818 -0.06613 28 3PX 0.00000 0.00000 0.10882 -0.02589 0.19227 29 3PY 0.00000 0.00000 -0.06283 0.16238 -0.02589 30 3PZ 0.16484 -0.09517 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.02407 2.11630 2.13437 2.13437 2.20626 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 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.03682 5 2PZ 0.00000 0.04092 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.48158 9 3PZ 0.00000 -0.24242 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.16000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.16000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.35159 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.35159 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.08733 17 2S 0.00000 0.00000 0.00000 0.00000 0.36390 18 3PX 0.57735 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.12994 20 3PZ 0.00000 0.58862 0.00000 0.80039 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.04367 22 2S 0.00000 0.00000 0.00000 0.00000 -0.18195 23 3PX -0.28868 0.00000 0.00000 0.00000 -0.41313 24 3PY 0.50000 0.00000 0.00000 0.00000 0.58562 25 3PZ 0.00000 0.58862 0.69316 -0.40019 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.04367 27 2S 0.00000 0.00000 0.00000 0.00000 -0.18195 28 3PX -0.28868 0.00000 0.00000 0.00000 0.41313 29 3PY -0.50000 0.00000 0.00000 0.00000 0.58562 30 3PZ 0.00000 0.58862 -0.69316 -0.40019 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.20626 2.47526 2.66373 2.66373 3.46867 1 1 B 1S 0.00000 -0.21041 0.00000 0.00000 -0.42658 2 2S 0.00000 1.07433 0.00000 0.00000 4.08879 3 2PX 0.03682 0.00000 0.27299 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.27299 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.03656 0.00000 0.00000 0.30837 7 3PX -0.48158 0.00000 0.44112 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.44112 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.30649 0.00000 -0.56535 -2.09777 11 4YY 0.00000 -0.30649 0.00000 0.56535 -2.09777 12 4ZZ 0.00000 -1.04861 0.00000 0.00000 -1.85481 13 4XY -0.18475 0.00000 -0.65281 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 0.00000 0.03123 0.00000 -0.07379 0.05221 17 2S 0.00000 -0.41553 0.00000 -0.47510 -0.01224 18 3PX 0.82414 0.00000 0.06869 0.00000 0.00000 19 3PY 0.00000 0.57296 0.00000 0.88340 -0.27654 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07563 0.03123 0.06391 0.03690 0.05221 22 2S -0.31515 -0.41553 0.41145 0.23755 -0.01224 23 3PX 0.10858 -0.49620 0.67972 0.35278 0.23949 24 3PY -0.41313 -0.28648 0.35278 0.27237 0.13827 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07563 0.03123 -0.06391 0.03690 0.05221 27 2S 0.31515 -0.41553 -0.41145 0.23755 -0.01224 28 3PX 0.10858 0.49620 0.67972 -0.35278 -0.23949 29 3PY 0.41313 -0.28648 -0.35278 0.27237 0.13827 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04706 2 2S -0.02879 0.22813 3 2PX 0.00000 0.00000 0.25856 4 2PY 0.00000 0.00000 0.00000 0.25856 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.17313 0.25245 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11179 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11179 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02098 0.00632 0.00000 -0.01531 0.00000 11 4YY -0.02098 0.00632 0.00000 0.01531 0.00000 12 4ZZ -0.01303 -0.00827 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01767 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 -0.05310 0.09041 0.00000 0.19162 0.00000 17 2S -0.04390 0.08303 0.00000 0.24681 0.00000 18 3PX 0.00000 0.00000 0.00272 0.00000 0.00000 19 3PY 0.00436 -0.00605 0.00000 -0.00574 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.05310 0.09041 -0.16595 -0.09581 0.00000 22 2S -0.04390 0.08303 -0.21375 -0.12341 0.00000 23 3PX -0.00378 0.00524 -0.00363 -0.00367 0.00000 24 3PY -0.00218 0.00303 -0.00367 0.00061 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.05310 0.09041 0.16595 -0.09581 0.00000 27 2S -0.04390 0.08303 0.21375 -0.12341 0.00000 28 3PX 0.00378 -0.00524 -0.00363 0.00367 0.00000 29 3PY -0.00218 0.00303 0.00367 0.00061 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.28914 7 3PX 0.00000 0.04834 8 3PY 0.00000 0.00000 0.04834 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00839 0.00000 -0.00662 0.00000 0.00128 11 4YY 0.00839 0.00000 0.00662 0.00000 -0.00053 12 4ZZ -0.00817 0.00000 0.00000 0.00000 -0.00009 13 4XY 0.00000 -0.00764 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 0.10294 0.00000 0.08285 0.00000 -0.00843 17 2S 0.09420 0.00000 0.10671 0.00000 -0.01198 18 3PX 0.00000 0.00118 0.00000 0.00000 0.00000 19 3PY -0.00695 0.00000 -0.00248 0.00000 0.00014 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.10294 -0.07175 -0.04143 0.00000 0.00859 22 2S 0.09420 -0.09242 -0.05336 0.00000 0.00994 23 3PX 0.00602 -0.00157 -0.00159 0.00000 0.00039 24 3PY 0.00347 -0.00159 0.00026 0.00000 0.00007 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.10294 0.07175 -0.04143 0.00000 0.00859 27 2S 0.09420 0.09242 -0.05336 0.00000 0.00994 28 3PX -0.00602 -0.00157 0.00159 0.00000 -0.00039 29 3PY 0.00347 0.00159 0.00026 0.00000 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00128 12 4ZZ -0.00009 0.00040 13 4XY 0.00000 0.00000 0.00121 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01426 -0.00299 0.00000 0.00000 0.00000 17 2S 0.01724 -0.00278 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00019 0.00000 0.00000 19 3PY -0.00054 0.00019 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00276 -0.00299 0.01134 0.00000 0.00000 22 2S -0.00467 -0.00278 0.01461 0.00000 0.00000 23 3PX -0.00004 -0.00017 0.00025 0.00000 0.00000 24 3PY 0.00014 -0.00010 0.00025 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00276 -0.00299 -0.01134 0.00000 0.00000 27 2S -0.00467 -0.00278 -0.01461 0.00000 0.00000 28 3PX 0.00004 0.00017 0.00025 0.00000 0.00000 29 3PY 0.00014 -0.00010 -0.00025 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.17870 17 2S 0.21651 0.26637 18 3PX 0.00000 0.00000 0.00003 19 3PY -0.00673 -0.00775 0.00000 0.00029 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.03432 -0.05787 -0.00175 -0.00034 0.00000 22 2S -0.05787 -0.08703 -0.00225 0.00048 0.00000 23 3PX -0.00058 -0.00154 -0.00004 -0.00006 0.00000 24 3PY 0.00169 0.00171 -0.00004 -0.00010 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.03432 -0.05787 0.00175 -0.00034 0.00000 27 2S -0.05787 -0.08703 0.00225 0.00048 0.00000 28 3PX 0.00058 0.00154 -0.00004 0.00006 0.00000 29 3PY 0.00169 0.00171 0.00004 -0.00010 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.17870 22 2S 0.21651 0.26637 23 3PX 0.00583 0.00671 0.00023 24 3PY 0.00337 0.00387 0.00012 0.00010 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.03432 -0.05787 0.00117 -0.00134 0.00000 27 2S -0.05787 -0.08703 0.00071 -0.00219 0.00000 28 3PX -0.00117 -0.00071 -0.00013 -0.00001 0.00000 29 3PY -0.00134 -0.00219 0.00001 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.17870 27 2S 0.21651 0.26637 28 3PX -0.00583 -0.00671 0.00023 29 3PY 0.00337 0.00387 -0.00012 0.00010 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04706 2 2S -0.00641 0.22813 3 2PX 0.00000 0.00000 0.25856 4 2PY 0.00000 0.00000 0.00000 0.25856 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03440 0.21403 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06972 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06972 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00191 0.00457 0.00000 0.00000 0.00000 11 4YY -0.00191 0.00457 0.00000 0.00000 0.00000 12 4ZZ -0.00119 -0.00598 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 -0.00028 0.01191 0.00000 0.04206 0.00000 17 2S -0.00285 0.03050 0.00000 0.07855 0.00000 18 3PX 0.00000 0.00000 0.00015 0.00000 0.00000 19 3PY -0.00002 0.00082 0.00000 0.00120 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00028 0.01191 0.03154 0.01051 0.00000 22 2S -0.00285 0.03050 0.05892 0.01964 0.00000 23 3PX -0.00001 0.00062 0.00052 0.00042 0.00000 24 3PY 0.00000 0.00021 0.00042 -0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00028 0.01191 0.03154 0.01051 0.00000 27 2S -0.00285 0.03050 0.05892 0.01964 0.00000 28 3PX -0.00001 0.00062 0.00052 0.00042 0.00000 29 3PY 0.00000 0.00021 0.00042 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.28914 7 3PX 0.00000 0.04834 8 3PY 0.00000 0.00000 0.04834 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00529 0.00000 0.00000 0.00000 0.00128 11 4YY 0.00529 0.00000 0.00000 0.00000 -0.00018 12 4ZZ -0.00515 0.00000 0.00000 0.00000 -0.00003 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 0.02444 0.00000 0.03432 0.00000 -0.00029 17 2S 0.05141 0.00000 0.06722 0.00000 -0.00278 18 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 19 3PY 0.00080 0.00000 0.00025 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.02444 0.02574 0.00858 0.00000 0.00163 22 2S 0.05141 0.05041 0.01680 0.00000 0.00329 23 3PX 0.00060 0.00007 0.00015 0.00000 0.00007 24 3PY 0.00020 0.00015 0.00002 0.00000 0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.02444 0.02574 0.00858 0.00000 0.00163 27 2S 0.05141 0.05041 0.01680 0.00000 0.00329 28 3PX 0.00060 0.00007 0.00015 0.00000 0.00007 29 3PY 0.00020 0.00015 0.00002 0.00000 0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00128 12 4ZZ -0.00003 0.00040 13 4XY 0.00000 0.00000 0.00121 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00345 -0.00010 0.00000 0.00000 0.00000 17 2S 0.00628 -0.00064 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 19 3PY 0.00016 -0.00001 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00024 -0.00010 0.00177 0.00000 0.00000 22 2S -0.00124 -0.00064 0.00145 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00024 -0.00010 0.00177 0.00000 0.00000 27 2S -0.00124 -0.00064 0.00145 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.17870 17 2S 0.14253 0.26637 18 3PX 0.00000 0.00000 0.00003 19 3PY 0.00000 0.00000 0.00000 0.00029 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00001 -0.00142 0.00000 0.00000 0.00000 22 2S -0.00142 -0.01146 0.00002 -0.00001 0.00000 23 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00001 -0.00142 0.00000 0.00000 0.00000 27 2S -0.00142 -0.01146 0.00002 -0.00001 0.00000 28 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.17870 22 2S 0.14253 0.26637 23 3PX 0.00000 0.00000 0.00023 24 3PY 0.00000 0.00000 0.00000 0.00010 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00001 -0.00142 0.00000 0.00000 0.00000 27 2S -0.00142 -0.01146 0.00002 0.00000 0.00000 28 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.17870 27 2S 0.14253 0.26637 28 3PX 0.00000 0.00000 0.00023 29 3PY 0.00000 0.00000 0.00000 0.00010 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99180 2 2S 0.56862 3 2PX 0.51123 4 2PY 0.51123 5 2PZ 0.00000 6 3S 0.70411 7 3PX 0.27093 8 3PY 0.27093 9 3PZ 0.00000 10 4XX 0.01595 11 4YY 0.01595 12 4ZZ -0.01424 13 4XY 0.00776 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.43388 17 2S 0.61087 18 3PX 0.00034 19 3PY 0.00349 20 3PZ 0.00000 21 3 H 1S 0.43388 22 2S 0.61087 23 3PX 0.00270 24 3PY 0.00113 25 3PZ 0.00000 26 4 H 1S 0.43388 27 2S 0.61087 28 3PX 0.00270 29 3PY 0.00113 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.814251 0.346677 0.346677 0.346677 2 H 0.346677 0.730445 -0.014275 -0.014275 3 H 0.346677 -0.014275 0.730445 -0.014275 4 H 0.346677 -0.014275 -0.014275 0.730445 Mulliken charges: 1 1 B 0.145718 2 H -0.048573 3 H -0.048573 4 H -0.048573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.586650 2 H -0.195545 3 H -0.195549 4 H -0.195549 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000008 Electronic spatial extent (au): = 45.9533 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= -9.9657 YY= -9.9657 ZZ= -8.0633 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6341 YY= -0.6341 ZZ= 1.2683 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5589 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.5589 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4956 YYYY= -34.4956 ZZZZ= -8.5367 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4985 XXZZ= -7.7746 YYZZ= -7.7746 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.779999763713D+00 E-N=-7.140968075523D+01 KE= 2.562302080817D+01 Symmetry A1 KE= 2.443454732411D+01 Symmetry A2 KE= 1.900570053710D-34 Symmetry B1 KE= 1.188473484064D+00 Symmetry B2 KE= 2.353423036342D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.864679 10.814798 2 (A1')--O -0.467372 0.808239 3 (E')--O -0.320138 0.594237 4 (E')--O -0.320138 0.594237 5 (A2")--V -0.080739 0.676730 6 (A1')--V 0.023453 1.036892 7 (E')--V 0.092747 0.816317 8 (E')--V 0.092747 0.816317 9 (A2")--V 0.415394 1.549474 10 (E')--V 0.424869 1.412484 11 (E')--V 0.424869 1.412484 12 (A1')--V 0.539779 1.239957 13 (A1')--V 0.782779 1.872224 14 (E')--V 0.811126 1.864124 15 (E')--V 0.811126 1.864124 16 (E")--V 1.205176 2.032270 17 (E")--V 1.205176 2.032270 18 (A1')--V 1.339042 2.235511 19 (E')--V 1.343585 2.279089 20 (E')--V 1.343585 2.279089 21 (A2')--V 2.024067 2.750208 22 (A2")--V 2.116303 2.839741 23 (E")--V 2.134370 2.885969 24 (E")--V 2.134370 2.885969 25 (E')--V 2.206262 2.938991 26 (E')--V 2.206262 2.938991 27 (A1')--V 2.475261 3.841076 28 (E')--V 2.663726 3.565158 29 (E')--V 2.663726 3.565158 30 (A1')--V 3.468667 7.348837 Total kinetic energy from orbitals= 2.562302080817D+01 Exact polarizability: 26.622 0.000 26.622 0.000 0.000 10.084 Approx polarizability: 35.474 0.000 35.474 0.000 0.000 12.838 ******************************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 frequency and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 805306272 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99978 -6.82539 2 B 1 S Val( 2S) 1.21303 -0.28253 3 B 1 S Ryd( 3S) 0.00000 0.61242 4 B 1 S Ryd( 4S) 0.00000 3.29872 5 B 1 px Val( 2p) 0.78614 -0.03373 6 B 1 px Ryd( 3p) 0.00000 0.42983 7 B 1 py Val( 2p) 0.78614 -0.03373 8 B 1 py Ryd( 3p) 0.00000 0.42983 9 B 1 pz Val( 2p) 0.00000 -0.07366 10 B 1 pz Ryd( 3p) 0.00000 0.40915 11 B 1 dxy Ryd( 3d) 0.00120 1.55451 12 B 1 dxz Ryd( 3d) 0.00000 1.28370 13 B 1 dyz Ryd( 3d) 0.00000 1.28370 14 B 1 dx2y2 Ryd( 3d) 0.00120 1.55451 15 B 1 dz2 Ryd( 3d) 0.00053 1.45260 16 H 2 S Val( 1S) 1.07013 -0.14226 17 H 2 S Ryd( 2S) 0.00010 0.79423 18 H 2 px Ryd( 2p) 0.00002 2.11840 19 H 2 py Ryd( 2p) 0.00041 2.43240 20 H 2 pz Ryd( 2p) 0.00000 2.07572 21 H 3 S Val( 1S) 1.07013 -0.14226 22 H 3 S Ryd( 2S) 0.00010 0.79423 23 H 3 px Ryd( 2p) 0.00031 2.35390 24 H 3 py Ryd( 2p) 0.00011 2.19690 25 H 3 pz Ryd( 2p) 0.00000 2.07572 26 H 4 S Val( 1S) 1.07013 -0.14226 27 H 4 S Ryd( 2S) 0.00010 0.79423 28 H 4 px Ryd( 2p) 0.00031 2.35390 29 H 4 py Ryd( 2p) 0.00011 2.19690 30 H 4 pz Ryd( 2p) 0.00000 2.07572 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.21198 1.99978 2.78531 0.00293 4.78802 H 2 -0.07066 0.00000 1.07013 0.00053 1.07066 H 3 -0.07066 0.00000 1.07013 0.00053 1.07066 H 4 -0.07066 0.00000 1.07013 0.00053 1.07066 ======================================================================= * Total * 0.00000 1.99978 5.99571 0.00450 8.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9892% of 2) Valence 5.99571 ( 99.9285% of 6) Natural Minimal Basis 7.99550 ( 99.9437% of 8) Natural Rydberg Basis 0.00450 ( 0.0563% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 1.21)2p( 1.57) H 2 1S( 1.07) H 3 1S( 1.07) H 4 1S( 1.07) 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 7.93840 0.06160 1 3 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 5.93862 ( 98.977% of 6) ================== ============================ Total Lewis 7.93840 ( 99.230% of 8) ----------------------------------------------------- Valence non-Lewis 0.06118 ( 0.765% of 8) Rydberg non-Lewis 0.00041 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.06160 ( 0.770% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97954) BD ( 1) B 1 - H 2 ( 46.40%) 0.6812* B 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.12%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0319 -0.0120 ( 53.60%) 0.7321* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0000 -0.0199 0.0000 2. (1.97954) BD ( 1) B 1 - H 3 ( 46.40%) 0.6812* B 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.12%) 0.0000 0.5772 0.0000 0.0000 -0.7066 0.0000 -0.4079 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0159 -0.0120 ( 53.60%) 0.7321* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0172 0.0099 0.0000 3. (1.97954) BD ( 1) B 1 - H 4 ( 46.40%) 0.6812* B 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.12%) 0.0000 0.5772 0.0000 0.0000 0.7066 0.0000 -0.4079 0.0000 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0159 -0.0120 ( 53.60%) 0.7321* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 -0.0172 0.0099 0.0000 4. (1.99978) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 15. (0.00000) RY*(10) B 1 s( 0.04%)p 0.00( 0.00%)d99.99( 99.96%) 16. (0.00012) RY*( 1) H 2 s( 88.17%)p 0.13( 11.83%) -0.0079 0.9389 0.0000 -0.3440 0.0000 17. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 11.87%)p 7.42( 88.13%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00012) RY*( 1) H 3 s( 88.17%)p 0.13( 11.83%) -0.0079 0.9389 0.2979 0.1720 0.0000 21. (0.00001) RY*( 2) H 3 s( 9.19%)p 9.88( 90.81%) 22. (0.00001) RY*( 3) H 3 s( 2.69%)p36.24( 97.31%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00012) RY*( 1) H 4 s( 88.17%)p 0.13( 11.83%) -0.0079 0.9389 -0.2979 0.1720 0.0000 25. (0.00001) RY*( 2) H 4 s( 9.19%)p 9.88( 90.81%) 26. (0.00001) RY*( 3) H 4 s( 2.69%)p36.24( 97.31%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.02039) BD*( 1) B 1 - H 2 ( 53.60%) 0.7321* B 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.12%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0319 -0.0120 ( 46.40%) -0.6812* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0000 -0.0199 0.0000 29. (0.02039) BD*( 1) B 1 - H 3 ( 53.60%) 0.7321* B 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.12%) 0.0000 0.5772 0.0000 0.0000 -0.7066 0.0000 -0.4079 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0159 -0.0120 ( 46.40%) -0.6812* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0172 0.0099 0.0000 30. (0.02039) BD*( 1) B 1 - H 4 ( 53.60%) 0.7321* B 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.12%) 0.0000 0.5772 0.0000 0.0000 0.7066 0.0000 -0.4079 0.0000 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0159 -0.0120 ( 46.40%) -0.6812* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 -0.0172 0.0099 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 3.55 0.50 0.038 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 3.55 0.50 0.038 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 3.55 0.50 0.038 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 3.55 0.50 0.038 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 3.55 0.50 0.038 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 3.55 0.50 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.97954 -0.37669 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.97954 -0.37669 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.97954 -0.37669 28(g),29(g) 4. CR ( 1) B 1 1.99978 -6.82536 5. LP*( 1) B 1 0.00000 0.61242 6. RY*( 1) B 1 0.00000 3.29872 7. RY*( 2) B 1 0.00000 0.42983 8. RY*( 3) B 1 0.00000 0.42983 9. RY*( 4) B 1 0.00000 -0.07366 10. RY*( 5) B 1 0.00000 0.40915 11. RY*( 6) B 1 0.00000 1.55025 12. RY*( 7) B 1 0.00000 1.28370 13. RY*( 8) B 1 0.00000 1.28370 14. RY*( 9) B 1 0.00000 1.55025 15. RY*( 10) B 1 0.00000 1.45143 16. RY*( 1) H 2 0.00012 0.96179 17. RY*( 2) H 2 0.00002 2.11840 18. RY*( 3) H 2 0.00000 2.26348 19. RY*( 4) H 2 0.00000 2.07572 20. RY*( 1) H 3 0.00012 0.96179 21. RY*( 2) H 3 0.00001 2.23067 22. RY*( 3) H 3 0.00001 2.15121 23. RY*( 4) H 3 0.00000 2.07572 24. RY*( 1) H 4 0.00012 0.96179 25. RY*( 2) H 4 0.00001 2.23067 26. RY*( 3) H 4 0.00001 2.15121 27. RY*( 4) H 4 0.00000 2.07572 28. BD*( 1) B 1 - H 2 0.02039 0.12235 29. BD*( 1) B 1 - H 3 0.02039 0.12235 30. BD*( 1) B 1 - H 4 0.02039 0.12235 ------------------------------- Total Lewis 7.93840 ( 99.2300%) Valence non-Lewis 0.06118 ( 0.7648%) Rydberg non-Lewis 0.00041 ( 0.0052%) ------------------------------- 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 --- -0.0109 -0.0042 -0.0027 826.9884 826.9884 827.0366 Low frequencies --- 911.6262 948.6795 948.6823 Diagonal vibrational polarizability: 6.2218694 6.2215885 0.8296799 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 A1' E' E' Frequencies -- 911.6262 948.6795 948.6823 Red. masses -- 1.0078 1.1172 1.1172 Frc consts -- 0.4935 0.5924 0.5924 IR Inten -- 0.0000 178.0990 178.0911 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.58 0.00 0.05 0.00 0.00 0.00 -0.81 0.00 3 1 -0.50 -0.29 0.00 -0.60 -0.37 0.00 -0.37 -0.17 0.00 4 1 0.50 -0.29 0.00 -0.60 0.37 0.00 0.37 -0.17 0.00 4 5 6 E' E' A2" Frequencies -- 1216.9513 1216.9514 1237.7086 Red. masses -- 1.1171 1.1171 1.2531 Frc consts -- 0.9748 0.9748 1.1310 IR Inten -- 49.3313 49.3321 47.2296 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.10 0.00 -0.10 0.00 0.00 0.00 0.00 0.16 2 1 0.00 0.05 0.00 0.81 0.00 0.00 0.00 0.00 -0.57 3 1 0.37 -0.60 0.00 0.17 -0.37 0.00 0.00 0.00 -0.57 4 1 -0.37 -0.60 0.00 0.17 0.37 0.00 0.00 0.00 -0.57 ------------------- - 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 -- 12.66832 12.66832 25.33664 X -0.25882 0.96593 0.00000 Y 0.96593 0.25882 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 6.83704 6.83704 3.41852 Rotational constants (GHZ): 142.46095 142.46095 71.23047 Zero-point vibrational energy 38762.6 (Joules/Mol) 9.26448 (Kcal/Mol) Vibrational temperatures: 1311.63 1364.94 1364.94 1750.92 1750.92 (Kelvin) 1780.78 Zero-point correction= 0.014764 (Hartree/Particle) Thermal correction to Energy= 0.017784 Thermal correction to Enthalpy= 0.018728 Thermal correction to Gibbs Free Energy= -0.003527 Sum of electronic and zero-point Energies= -26.505720 Sum of electronic and thermal Energies= -26.502700 Sum of electronic and thermal Enthalpies= -26.501756 Sum of electronic and thermal Free Energies= -26.524011 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.159 7.889 46.840 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 12.500 Vibrational 9.382 1.928 0.476 Q Log10(Q) Ln(Q) Total Bot 0.419230D+02 1.622452 3.735835 Total V=0 0.259034D+09 8.413357 19.372469 Vib (Bot) 0.168652D-06 -6.773007 -15.595426 Vib (V=0) 0.104207D+01 0.017897 0.041209 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.120306D+03 2.080289 4.790042 ***** 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 0.065397735 0.037757400 0.000000000 3 1 0.000000000 -0.075514799 0.000000000 4 1 -0.065397735 0.037757400 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075514799 RMS 0.037757400 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 0.10686 Y1 0.00000 0.10686 Z1 0.00000 0.00000 0.13751 X2 -0.03071 0.00850 0.00000 0.03384 Y2 0.00850 -0.04053 0.00000 -0.00486 0.03944 Z2 0.00000 0.00000 -0.04584 0.00000 0.00000 X3 -0.04543 0.00000 0.00000 0.00159 -0.00841 Y3 0.00000 -0.02581 0.00000 0.00112 -0.00261 Z3 0.00000 0.00000 -0.04584 0.00000 0.00000 X4 -0.03071 -0.00850 0.00000 -0.00472 0.00477 Y4 -0.00850 -0.04053 0.00000 -0.00477 0.00370 Z4 0.00000 0.00000 -0.04584 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.03267 X3 0.00000 0.04225 Y3 0.00000 0.00000 0.03103 Z3 0.00658 0.00000 0.00000 0.03267 X4 0.00000 0.00159 -0.00112 0.00000 0.03384 Y4 0.00000 0.00841 -0.00261 0.00000 0.00486 Z4 0.00658 0.00000 0.00000 0.00658 0.00000 Y4 Z4 Y4 0.03944 Z4 0.00000 0.03267 ITU= 0 Eigenvalues --- 0.03170 0.04132 0.04132 0.12616 0.12616 Eigenvalues --- 0.15709 Quadratic step=4.127D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.042D-01. Angle between NR and scaled steps= 0.00 degrees. Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 5.80D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 4. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.50699 0.06540 0.00000 0.15002 0.15002 -2.35697 Y2 -1.44741 0.03776 0.00000 0.08661 0.08661 -1.36080 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 2.89482 -0.07551 0.00000 -0.17322 -0.17322 2.72159 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 2.50699 -0.06540 0.00000 -0.15002 -0.15002 2.35697 Y4 -1.44741 0.03776 0.00000 0.08661 0.08661 -1.36080 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.075515 0.000450 NO RMS Force 0.037757 0.000300 NO Maximum Displacement 0.173224 0.001800 NO RMS Displacement 0.086612 0.001200 NO Predicted change in Energy=-3.781628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d,p)|B1H3|AS11815|07- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| BH3 frequency and MOs||0,1|B,0.,0.,0.|H,-1.3266400873,-0.7659360146,0. |H,-0.0000000027,1.5318720246,0.|H,1.32664009,-0.76593601,0.||Version= EM64W-G09RevD.01|State=1-A1'|HF=-26.5204837|RMSD=2.169e-009|RMSF=3.776 e-002|ZeroPoint=0.0147639|Thermal=0.0177836|Dipole=0.,0.,0.|DipoleDeri v=0.7104642,-0.0000094,0.,-0.0000094,0.710475,0.,0.,0.,0.3390106,-0.27 83065,-0.0718537,0.,-0.0718537,-0.195337,0.,0.,0.,-0.11299,-0.1538596, 0.0000057,0.,0.0000078,-0.3197861,0.,0.,0.,-0.1130001,-0.2782986,0.071 8527,0.,0.0718506,-0.1953471,0.,0.,0.,-0.1130001|Polar=26.6218422,-0.0 000778,26.621932,0.,0.,10.0840297|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.1 0686189,0.00000093,0.10686081,0.,0.,0.13751396,-0.03071435,0.00849870, 0.,0.03383591,0.00849870,-0.04052780,0.,-0.00485599,0.03944312,0.,0.,- 0.04583854,0.,0.,0.03266889,-0.04543418,-0.00000013,0.,0.00159375,-0.0 0840961,0.,0.04224673,-0.00000036,-0.02580704,0.,0.00112471,-0.0026121 9,0.,0.,0.03103230,0.,0.,-0.04583812,0.,0.,0.00658482,0.,0.,0.03266889 ,-0.03071403,-0.00849904,0.,-0.00471515,0.00476716,0.,0.00159375,-0.00 112471,0.,0.03383590,-0.00849881,-0.04052718,0.,-0.00476716,0.00369672 ,0.,0.00840961,-0.00261219,0.,0.00485599,0.03944312,0.,0.,-0.04583812, 0.,0.,0.00658482,0.,0.,0.00658482,0.,0.,0.03266889||0.,0.,0.,-0.065397 73,-0.03775740,0.,0.,0.07551480,0.,0.06539773,-0.03775740,0.|||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 07 11:03:28 2018.