Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7652. 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 08-May-2018 ****************************************** %chk=H:\3rdYearLab\Inorganic Comp\ANMOLSADHWANI_bh3_freq_2.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 -1.17493 0.79634 0. H -0.56892 1.82354 0. H -0.58857 -0.24233 0. H -2.36731 0.80759 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 -1.174935 0.796345 0.000000 2 1 0 -0.568922 1.823540 0.000000 3 1 0 -0.588572 -0.242326 0.000000 4 1 0 -2.367311 0.807590 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192636 0.000000 3 H 1.192753 2.065959 0.000000 4 H 1.192429 2.065516 2.065487 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 -0.606013 1.027224 0.000000 3 1 0 -0.586363 -1.038642 0.000000 4 1 0 1.192376 0.011274 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1123189 234.9731621 117.5213600 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4242625005 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 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 (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=991351. 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) = -26.6153236089 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0113 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=969313. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.93D-16 6.67D-09 XBig12= 8.59D+00 2.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.93D-16 6.67D-09 XBig12= 3.60D-02 1.06D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.92D-05 1.69D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 9.48D-09 3.09D-05. 10 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 1.40D-12 6.04D-07. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 3.84D-16 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 60 with 12 vectors. Isotropic polarizability for W= 0.000000 13.31 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 (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77149 -0.51249 -0.35078 -0.35075 Alpha virt. eigenvalues -- -0.06606 0.16827 0.17921 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44412 0.47392 0.90313 0.90320 Alpha virt. eigenvalues -- 0.91282 1.17084 1.17087 1.57580 1.62013 Alpha virt. eigenvalues -- 1.62052 2.00619 2.21177 2.39200 2.39212 Alpha virt. eigenvalues -- 2.55150 2.55181 3.00121 3.24405 3.24443 Alpha virt. eigenvalues -- 3.46291 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.77149 -0.51249 -0.35078 -0.35075 -0.06606 1 1 B 1S 0.99266 -0.19933 -0.00002 0.00003 0.00000 2 2S 0.05461 0.33252 0.00003 -0.00004 0.00000 3 2PX 0.00000 0.00011 -0.27473 0.30407 0.00000 4 2PY 0.00000 0.00002 0.30406 0.27469 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48412 6 3S -0.01701 0.27989 0.00006 -0.00010 0.00000 7 3PX 0.00000 0.00001 -0.08541 0.09456 0.00000 8 3PY 0.00000 0.00000 0.09454 0.08543 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61545 10 4XX -0.00974 0.00899 -0.01464 0.01716 0.00000 11 4YY -0.00974 0.00899 0.01464 -0.01717 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01981 -0.01690 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16253 0.27486 0.05615 0.00000 17 2S 0.00307 0.11351 0.28627 0.05847 0.00000 18 3PX 0.00016 0.00519 0.00320 0.00581 0.00000 19 3PY -0.00027 -0.00879 -0.00774 0.00146 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16249 -0.08876 -0.26613 0.00000 22 2S 0.00307 0.11348 -0.09244 -0.27722 0.00000 23 3PX 0.00015 0.00502 -0.00616 -0.00233 0.00000 24 3PY 0.00027 0.00889 0.00040 -0.00790 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16262 -0.18607 0.20991 0.00000 27 2S 0.00307 0.11355 -0.19378 0.21862 0.00000 28 3PX -0.00031 -0.01021 0.00557 -0.00637 0.00000 29 3PY 0.00000 -0.00010 0.00444 0.00383 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 V V V V V Eigenvalues -- 0.16827 0.17921 0.17924 0.38117 0.38120 1 1 B 1S -0.16533 -0.00063 -0.00050 -0.00001 0.00000 2 2S 0.24496 0.00095 0.00077 -0.00042 -0.00040 3 2PX -0.00163 0.23221 0.21808 -0.95059 -0.25544 4 2PY -0.00018 0.21822 -0.23232 0.25541 -0.95063 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56957 0.01090 0.00835 0.00083 0.00057 7 3PX -0.00846 1.34560 1.26418 1.29491 0.34791 8 3PY -0.00079 1.26384 -1.34600 -0.34817 1.29564 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00887 -0.02170 -0.01925 -0.03200 -0.00961 11 4YY 0.00858 0.02178 0.01932 0.03195 0.00955 12 4ZZ 0.02881 0.00011 0.00009 0.00001 0.00000 13 4XY -0.00001 0.02227 -0.02511 -0.01106 0.03695 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 -0.07844 -0.02454 0.10786 0.15749 -0.15449 17 2S -1.26694 -0.42556 1.86735 0.07212 -0.07124 18 3PX 0.00279 0.02027 0.00266 0.01685 -0.01147 19 3PY -0.00493 0.01100 0.00569 -0.02281 0.02533 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07850 0.10548 -0.03319 0.05482 0.21359 22 2S -1.26811 1.82517 -0.57578 0.02480 0.09832 23 3PX 0.00270 0.00442 0.02018 0.00836 0.01790 24 3PY 0.00499 -0.00648 -0.01012 0.00657 0.03384 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07761 -0.08177 -0.07528 -0.21262 -0.05935 27 2S -1.25422 -1.41545 -1.30394 -0.09721 -0.02707 28 3PX -0.00563 -0.00285 -0.00232 0.03804 0.01057 29 3PY -0.00006 0.01598 -0.01740 -0.00077 0.00413 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.44412 0.47392 0.90313 0.90320 0.91282 1 1 B 1S 0.00000 -0.03926 -0.00036 -0.00031 0.05071 2 2S 0.00000 -1.49876 0.01015 0.00875 -1.40805 3 2PX 0.00000 0.00044 -0.40856 -0.42911 -0.00572 4 2PY 0.00000 0.00021 -0.42908 0.40862 -0.00056 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74686 -0.02396 -0.02074 3.38089 7 3PX 0.00000 -0.00014 1.00637 1.05710 0.01430 8 3PY 0.00000 -0.00044 1.05698 -1.00666 0.00137 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14029 0.26210 0.26017 0.16248 11 4YY 0.00000 -0.14034 -0.26430 -0.26206 0.15532 12 4ZZ 0.00000 0.04426 0.00182 0.00156 -0.26073 13 4XY 0.00000 0.00000 -0.30140 0.30387 -0.00035 14 4XZ 0.00001 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 -0.28186 0.22620 -0.81548 0.60885 17 2S 0.00000 -0.36528 -0.50278 1.81399 -1.39822 18 3PX 0.00000 0.00219 -0.05145 0.02609 -0.02725 19 3PY 0.00000 -0.00371 -0.00641 -0.07083 0.04530 20 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28194 -0.82269 0.20245 0.60765 22 2S 0.00000 -0.36555 1.82971 -0.44992 -1.39535 23 3PX 0.00000 0.00211 0.02628 -0.05083 -0.02627 24 3PY 0.00000 0.00372 0.07113 0.00752 -0.04571 25 3PZ 0.01325 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28171 0.58311 0.60164 0.62022 27 2S 0.00000 -0.36589 -1.29688 -1.33818 -1.42400 28 3PX 0.00000 -0.00436 0.05354 0.05457 0.05396 29 3PY 0.00000 -0.00005 -0.03500 0.03498 0.00047 30 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17084 1.17087 1.57580 1.62013 1.62052 1 1 B 1S 0.00000 0.00000 0.06773 0.00009 0.00016 2 2S 0.00000 0.00000 -0.01202 -0.00015 -0.00026 3 2PX 0.00000 0.00000 0.00019 0.00490 -0.18642 4 2PY 0.00000 0.00000 0.00016 -0.18625 -0.00480 5 2PZ 0.00001 -0.00006 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57343 -0.00053 -0.00115 7 3PX 0.00000 0.00000 0.00070 0.01059 -0.40436 8 3PY 0.00000 0.00000 0.00053 -0.40463 -0.01045 9 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42455 -0.00220 -0.70007 11 4YY 0.00000 0.00000 -0.42733 0.00127 0.69833 12 4ZZ 0.00000 0.00000 1.08889 0.00124 0.00226 13 4XY 0.00000 0.00000 -0.00091 0.80733 -0.00203 14 4XZ -0.41086 0.76586 0.00000 0.00000 0.00000 15 4YZ 0.76585 0.41089 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41338 0.65186 -0.36105 17 2S 0.00000 0.00000 0.00183 -0.09921 0.05520 18 3PX 0.00000 0.00000 -0.03937 0.05151 0.25147 19 3PY 0.00000 0.00000 0.06545 0.18448 0.06296 20 3PZ 0.22763 -0.00925 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41483 -0.63848 -0.38232 22 2S 0.00000 0.00000 0.00165 0.09730 0.05858 23 3PX 0.00000 0.00000 -0.03802 -0.06342 0.25055 24 3PY 0.00000 0.00000 -0.06660 0.18514 -0.05197 25 3PZ -0.12187 -0.19250 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41208 -0.01179 0.74608 27 2S 0.00000 0.00000 0.00220 0.00175 -0.11371 28 3PX 0.00000 0.00000 0.07607 -0.00508 0.15187 29 3PY 0.00000 0.00000 0.00043 0.28396 0.00604 30 3PZ -0.10580 0.20176 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.00619 2.21177 2.39200 2.39212 2.55150 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 2 2S 0.00000 0.00000 0.00000 0.00000 0.00038 3 2PX 0.00003 0.00000 0.00000 0.00000 -0.29646 4 2PY -0.00005 0.00000 0.00000 0.00000 -0.02401 5 2PZ 0.00000 -0.17237 0.00018 0.00017 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00013 7 3PX -0.00013 0.00000 0.00000 0.00000 -0.47642 8 3PY 0.00003 0.00000 0.00000 0.00000 -0.03843 9 3PZ 0.00000 -0.20030 0.00006 0.00010 0.00000 10 4XX -0.00008 0.00000 0.00000 0.00000 0.34412 11 4YY 0.00008 0.00000 0.00000 0.00000 -0.34392 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00029 13 4XY 0.00003 0.00000 0.00000 0.00000 -0.02066 14 4XZ 0.00000 0.00028 0.33167 0.51855 0.00000 15 4YZ 0.00000 0.00002 0.51843 -0.33170 0.00000 16 2 H 1S 0.00008 0.00000 0.00000 0.00000 0.06324 17 2S -0.00016 0.00000 0.00000 0.00000 -0.25919 18 3PX -0.49773 0.00000 0.00000 0.00000 0.54909 19 3PY -0.29353 0.00000 0.00000 0.00000 0.49796 20 3PZ 0.00000 0.60476 -0.37930 0.74847 0.00000 21 3 H 1S -0.00016 0.00000 0.00000 0.00000 0.08099 22 2S 0.00014 0.00000 0.00000 0.00000 -0.33200 23 3PX 0.50344 0.00000 0.00000 0.00000 0.48773 24 3PY -0.28403 0.00000 0.00000 0.00000 -0.49588 25 3PZ 0.00000 0.60481 0.83772 -0.04650 0.00000 26 4 H 1S 0.00008 0.00000 0.00000 0.00000 -0.14435 27 2S 0.00002 0.00000 0.00000 0.00000 0.59081 28 3PX -0.00540 0.00000 0.00000 0.00000 -0.34146 29 3PY 0.57803 0.00000 0.00000 0.00000 0.05407 30 3PZ 0.00000 0.60393 -0.45925 -0.70306 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.55181 3.00121 3.24405 3.24443 3.46291 1 1 B 1S -0.00003 -0.13622 0.00003 0.00031 -0.45566 2 2S 0.00010 1.19389 -0.00063 -0.00191 4.04063 3 2PX 0.02391 0.00000 -0.01207 0.97537 0.00053 4 2PY -0.29684 -0.00042 -0.97464 -0.01235 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00002 0.84706 -0.00031 -0.00035 0.72574 7 3PX 0.03855 0.00012 -0.00228 0.18163 0.00025 8 3PY -0.47656 -0.00018 -0.18165 -0.00227 0.00004 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01811 0.13664 -0.03892 0.94248 -2.35253 11 4YY 0.01785 0.13821 0.03840 -0.93855 -2.35402 12 4ZZ -0.00011 -0.79659 0.00037 0.00096 -1.89132 13 4XY -0.39712 0.00039 1.08566 0.04452 0.00009 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 -0.12989 -0.24701 0.56659 0.34360 0.31089 17 2S 0.53292 -0.45648 0.33481 0.20311 -0.16825 18 3PX 0.46043 -0.37635 0.33256 0.50727 0.15394 19 3PY -0.08599 0.63682 -0.87397 -0.34949 -0.26050 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.11958 -0.24738 -0.58059 0.31824 0.31076 22 2S -0.49070 -0.45690 -0.34301 0.18814 -0.16812 23 3PX -0.53317 -0.36450 -0.33717 0.48597 0.14903 24 3PY -0.02463 -0.64472 -0.89432 0.32006 0.26345 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.01028 -0.24685 0.01484 -0.66354 0.31033 27 2S -0.04211 -0.45688 0.00880 -0.39153 -0.16880 28 3PX 0.01660 0.73957 -0.02131 1.07854 -0.30135 29 3PY 0.80532 0.00689 -0.30371 0.00345 -0.00289 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05023 2 2S -0.02415 0.22711 3 2PX -0.00002 0.00003 0.33588 4 2PY -0.00001 0.00001 -0.00001 0.33582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14535 0.18429 -0.00003 -0.00001 0.00000 7 3PX 0.00000 -0.00001 0.10444 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00001 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00491 0.01848 0.00053 0.00000 11 4YY -0.02292 0.00492 -0.01848 -0.00053 0.00000 12 4ZZ -0.01480 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00061 -0.02133 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 -0.06619 0.10803 -0.11684 0.19800 0.00000 17 2S -0.03916 0.07583 -0.12171 0.20622 0.00000 18 3PX -0.00175 0.00347 0.00177 0.00514 0.00000 19 3PY 0.00297 -0.00588 0.00514 -0.00390 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06617 0.10800 -0.11305 -0.20018 0.00000 22 2S -0.03916 0.07582 -0.11777 -0.20851 0.00000 23 3PX -0.00170 0.00335 0.00197 -0.00502 0.00000 24 3PY -0.00300 0.00594 -0.00502 -0.00410 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06619 0.10805 0.22993 0.00218 0.00000 27 2S -0.03915 0.07583 0.23945 0.00227 0.00000 28 3PX 0.00345 -0.00683 -0.00694 -0.00011 0.00000 29 3PY 0.00003 -0.00006 -0.00011 0.00480 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15726 7 3PX -0.00002 0.03247 8 3PY -0.00001 0.00001 0.03248 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00575 0.00016 0.00000 0.00137 11 4YY 0.00537 -0.00575 -0.00017 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00019 -0.00663 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 0.09103 -0.03633 0.06157 0.00000 -0.00318 17 2S 0.06346 -0.03784 0.06412 0.00000 -0.00439 18 3PX 0.00290 0.00055 0.00160 0.00000 0.00020 19 3PY -0.00491 0.00160 -0.00121 0.00000 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09103 -0.03517 -0.06226 0.00000 -0.00360 22 2S 0.06347 -0.03663 -0.06485 0.00000 -0.00483 23 3PX 0.00280 0.00061 -0.00156 0.00000 0.00019 24 3PY 0.00497 -0.00156 -0.00127 0.00000 -0.00013 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09099 0.07148 0.00068 0.00000 0.01559 27 2S 0.06339 0.07445 0.00071 0.00000 0.01516 28 3PX -0.00570 -0.00216 -0.00003 0.00000 -0.00056 29 3PY -0.00005 -0.00003 0.00149 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00056 13 4XY 0.00000 0.00000 0.00136 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 0.00906 -0.00433 -0.01279 0.00000 0.00000 17 2S 0.00836 -0.00309 -0.01332 0.00000 0.00000 18 3PX -0.00002 -0.00014 -0.00032 0.00000 0.00000 19 3PY -0.00043 0.00024 0.00026 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00947 -0.00432 0.01251 0.00000 0.00000 22 2S 0.00879 -0.00309 0.01303 0.00000 0.00000 23 3PX -0.00001 -0.00014 0.00032 0.00000 0.00000 24 3PY 0.00044 -0.00024 0.00025 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00972 -0.00433 0.00028 0.00000 0.00000 27 2S -0.01120 -0.00309 0.00029 0.00000 0.00000 28 3PX 0.00020 0.00028 -0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 -0.00031 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 0.21023 17 2S 0.20083 0.19653 18 3PX 0.00410 0.00369 0.00014 19 3PY -0.00695 -0.00626 -0.00012 0.00028 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04506 -0.00197 -0.00226 0.00000 22 2S -0.04506 -0.05957 -0.00263 -0.00138 0.00000 23 3PX -0.00202 -0.00266 -0.00001 0.00000 0.00000 24 3PY 0.00222 0.00132 0.00000 -0.00019 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04507 0.00293 0.00063 0.00000 27 2S -0.04506 -0.05958 0.00248 0.00164 0.00000 28 3PX -0.00097 0.00012 -0.00014 0.00007 0.00000 29 3PY 0.00284 0.00297 0.00007 -0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21022 22 2S 0.20084 0.19656 23 3PX 0.00396 0.00357 0.00014 24 3PY 0.00702 0.00633 0.00012 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04508 0.00295 -0.00058 0.00000 27 2S -0.04507 -0.05959 0.00251 -0.00159 0.00000 28 3PX -0.00092 0.00018 -0.00014 -0.00008 0.00000 29 3PY -0.00286 -0.00297 -0.00007 -0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21026 27 2S 0.20082 0.19649 28 3PX -0.00807 -0.00726 0.00035 29 3PY -0.00008 -0.00007 0.00000 0.00007 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 2.05023 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33588 4 2PY 0.00000 0.00000 0.00000 0.33582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15623 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06513 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06513 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 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 -0.00196 0.03032 0.02391 0.06868 0.00000 17 2S -0.00421 0.03986 0.02242 0.06439 0.00000 18 3PX -0.00003 0.00043 0.00005 0.00103 0.00000 19 3PY -0.00010 0.00124 0.00103 0.00075 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03030 0.02238 0.07020 0.00000 22 2S -0.00421 0.03985 0.02099 0.06583 0.00000 23 3PX -0.00003 0.00040 0.00007 0.00098 0.00000 24 3PY -0.00010 0.00127 0.00098 0.00082 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03033 0.09263 0.00001 0.00000 27 2S -0.00421 0.03986 0.08681 0.00001 0.00000 28 3PX -0.00013 0.00167 0.00216 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00071 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15726 7 3PX 0.00000 0.03247 8 3PY 0.00000 0.00000 0.03248 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 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 0.03080 0.00849 0.02439 0.00000 -0.00062 17 2S 0.04377 0.01192 0.03423 0.00000 -0.00169 18 3PX 0.00019 0.00006 0.00013 0.00000 -0.00001 19 3PY 0.00055 0.00013 -0.00003 0.00000 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03079 0.00795 0.02493 0.00000 -0.00068 22 2S 0.04378 0.01116 0.03500 0.00000 -0.00184 23 3PX 0.00018 0.00007 0.00013 0.00000 -0.00001 24 3PY 0.00056 0.00013 -0.00003 0.00000 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03079 0.03287 0.00000 0.00000 0.00742 27 2S 0.04373 0.04614 0.00000 0.00000 0.00720 28 3PX 0.00074 0.00005 0.00000 0.00000 0.00023 29 3PY 0.00000 0.00000 0.00024 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 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 0.00342 -0.00042 0.00367 0.00000 0.00000 17 2S 0.00370 -0.00109 0.00124 0.00000 0.00000 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00009 -0.00002 0.00007 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00364 -0.00042 0.00351 0.00000 0.00000 22 2S 0.00392 -0.00109 0.00118 0.00000 0.00000 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00009 -0.00002 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00094 -0.00042 0.00000 0.00000 0.00000 27 2S -0.00395 -0.00109 0.00000 0.00000 0.00000 28 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 -0.00009 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 0.21023 17 2S 0.13220 0.19653 18 3PX 0.00000 0.00000 0.00014 19 3PY 0.00000 0.00000 0.00000 0.00028 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00402 0.00000 0.00001 0.00000 22 2S -0.00402 -0.01743 0.00000 0.00009 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00009 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -0.01744 0.00014 -0.00005 0.00000 28 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00010 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 0.21022 22 2S 0.13221 0.19656 23 3PX 0.00000 0.00000 0.00014 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00402 -0.01744 0.00014 -0.00005 0.00000 28 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00010 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 0.21026 27 2S 0.13220 0.19649 28 3PX 0.00000 0.00000 0.00035 29 3PY 0.00000 0.00000 0.00000 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59337 3 2PX 0.67445 4 2PY 0.67436 5 2PZ 0.00000 6 3S 0.51277 7 3PX 0.21659 8 3PY 0.21661 9 3PZ 0.00000 10 4XX 0.01592 11 4YY 0.01593 12 4ZZ -0.01713 13 4XY 0.01101 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52483 17 2S 0.50054 18 3PX 0.00214 19 3PY 0.00402 20 3PZ 0.00000 21 3 H 1S 0.52479 22 2S 0.50060 23 3PX 0.00208 24 3PY 0.00408 25 3PZ 0.00000 26 4 H 1S 0.52489 27 2S 0.50045 28 3PX 0.00502 29 3PY 0.00114 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673109 0.410764 0.410750 0.410783 2 H 0.410764 0.671583 -0.025396 -0.025418 3 H 0.410750 -0.025396 0.671623 -0.025423 4 H 0.410783 -0.025418 -0.025423 0.671566 Mulliken charges: 1 1 B 0.094594 2 H -0.031533 3 H -0.031554 4 H -0.031507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513771 2 H -0.171252 3 H -0.171276 4 H -0.171243 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0181 YY= -9.0179 ZZ= -6.9784 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6797 ZZ= 1.3597 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1148 YYY= -0.0028 ZZZ= 0.0000 XYY= -0.1134 XXY= 0.0034 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5396 YYYY= -22.5467 ZZZZ= -6.6241 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5144 XXZZ= -5.0917 YYZZ= -5.0932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.424262500502D+00 E-N=-7.542058189090D+01 KE= 2.631707514190D+01 Symmetry A' KE= 2.631707514190D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771489 10.797580 2 O -0.512493 0.904721 3 O -0.350780 0.728130 4 O -0.350750 0.728106 5 V -0.066064 0.640381 6 V 0.168267 0.935226 7 V 0.179205 0.644767 8 V 0.179240 0.644745 9 V 0.381166 1.276356 10 V 0.381202 1.276395 11 V 0.444117 1.575601 12 V 0.473917 1.100247 13 V 0.903129 2.068239 14 V 0.903196 2.068363 15 V 0.912820 2.205857 16 V 1.170842 1.998365 17 V 1.170868 1.998390 18 V 1.575801 2.551015 19 V 1.620134 2.662033 20 V 1.620517 2.662489 21 V 2.006186 2.767751 22 V 2.211774 2.992155 23 V 2.391996 3.186357 24 V 2.392124 3.186511 25 V 2.551500 3.393326 26 V 2.551812 3.393722 27 V 3.001213 4.298757 28 V 3.244051 4.544501 29 V 3.244432 4.545358 30 V 3.462914 7.476956 Total kinetic energy from orbitals= 2.631707514190D+01 Exact polarizability: 15.874 0.000 15.878 0.000 0.000 8.186 Approx polarizability: 18.736 0.000 18.742 0.000 0.000 10.595 ******************************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 ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68905 2 B 1 S Val( 2S) 0.98310 -0.10418 3 B 1 S Ryd( 3S) 0.00000 0.54796 4 B 1 S Ryd( 4S) 0.00000 3.40528 5 B 1 px Val( 2p) 0.85868 0.10681 6 B 1 px Ryd( 3p) 0.00000 0.37505 7 B 1 py Val( 2p) 0.85866 0.10677 8 B 1 py Ryd( 3p) 0.00000 0.37504 9 B 1 pz Val( 2p) 0.00000 -0.03572 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01245 12 B 1 dxz Ryd( 3d) 0.00000 1.39243 13 B 1 dyz Ryd( 3d) 0.00000 1.39239 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01286 15 B 1 dz2 Ryd( 3d) 0.00060 1.67341 16 H 2 S Val( 1S) 1.09849 -0.03992 17 H 2 S Ryd( 2S) 0.00012 0.73985 18 H 2 px Ryd( 2p) 0.00012 2.42271 19 H 2 py Ryd( 2p) 0.00034 2.72821 20 H 2 pz Ryd( 2p) 0.00000 2.18354 21 H 3 S Val( 1S) 1.09849 -0.03996 22 H 3 S Ryd( 2S) 0.00012 0.73990 23 H 3 px Ryd( 2p) 0.00012 2.41222 24 H 3 py Ryd( 2p) 0.00034 2.73851 25 H 3 pz Ryd( 2p) 0.00000 2.18349 26 H 4 S Val( 1S) 1.09852 -0.03983 27 H 4 S Ryd( 2S) 0.00012 0.73978 28 H 4 px Ryd( 2p) 0.00045 2.89157 29 H 4 py Ryd( 2p) 0.00001 2.25978 30 H 4 pz Ryd( 2p) 0.00000 2.18364 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29726 1.99964 2.70044 0.00266 4.70274 H 2 -0.09908 0.00000 1.09849 0.00059 1.09908 H 3 -0.09908 0.00000 1.09849 0.00059 1.09908 H 4 -0.09910 0.00000 1.09852 0.00059 1.09910 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) 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 7.99442 0.00558 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99478 ( 99.913% of 6) ================== ============================ Total Lewis 7.99442 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00516 ( 0.065% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00558 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99826) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4147 0.0000 0.7028 0.0000 0.0000 0.0000 -0.0247 0.0000 0.0000 -0.0137 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0103 -0.0174 0.0000 2. (1.99826) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4013 0.0000 -0.7105 0.0000 0.0000 0.0000 0.0242 0.0000 0.0000 -0.0146 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0100 0.0176 0.0000 3. (1.99826) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.8160 0.0000 0.0077 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0283 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0002 0.0000 4. (1.99964) 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( 0.12%)d99.99( 99.88%) 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( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0353 -0.0594 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.14%)p99.99( 99.86%) 18. (0.00000) RY*( 3) H 2 s( 0.38%)p99.99( 99.62%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0343 0.0601 0.0000 21. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 22. (0.00000) RY*( 3) H 3 s( 0.39%)p99.99( 99.61%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 -0.0691 -0.0008 0.0000 25. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 0.52%)p99.99( 99.48%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00172) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4147 0.0000 0.7028 0.0000 0.0000 0.0000 -0.0247 0.0000 0.0000 -0.0137 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0103 -0.0174 0.0000 29. (0.00172) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4013 0.0000 -0.7105 0.0000 0.0000 0.0000 0.0242 0.0000 0.0000 -0.0146 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0100 0.0176 0.0000 30. (0.00172) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.8160 0.0000 0.0077 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0283 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0002 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 0.55 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99826 -0.43084 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43079 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43087 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68908 24(v),16(v),20(v) 5. LP*( 1) B 1 0.00000 0.54796 6. RY*( 1) B 1 0.00000 3.40528 7. RY*( 2) B 1 0.00000 0.37504 8. RY*( 3) B 1 0.00000 0.37505 9. RY*( 4) B 1 0.00000 -0.03572 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00212 12. RY*( 7) B 1 0.00000 1.39243 13. RY*( 8) B 1 0.00000 1.39239 14. RY*( 9) B 1 0.00000 2.00252 15. RY*( 10) B 1 0.00001 1.66942 16. RY*( 1) H 2 0.00013 0.75935 17. RY*( 2) H 2 0.00001 2.41760 18. RY*( 3) H 2 0.00000 2.71139 19. RY*( 4) H 2 0.00000 2.18354 20. RY*( 1) H 3 0.00013 0.75943 21. RY*( 2) H 3 0.00001 2.40741 22. RY*( 3) H 3 0.00000 2.72136 23. RY*( 4) H 3 0.00000 2.18349 24. RY*( 1) H 4 0.00013 0.75931 25. RY*( 2) H 4 0.00001 2.25972 26. RY*( 3) H 4 0.00000 2.86967 27. RY*( 4) H 4 0.00000 2.18364 28. BD*( 1) B 1 - H 2 0.00172 0.43800 29. BD*( 1) B 1 - H 3 0.00172 0.43785 30. BD*( 1) B 1 - H 4 0.00172 0.43829 ------------------------------- Total Lewis 7.99442 ( 99.9303%) Valence non-Lewis 0.00516 ( 0.0645%) Rydberg non-Lewis 0.00042 ( 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 --- -0.0007 0.0005 0.0005 33.3114 41.6269 43.1791 Low frequencies --- 1163.4848 1213.4697 1213.6151 Diagonal vibrational polarizability: 0.7187283 0.7198177 1.8388739 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 A" A' A' Frequencies -- 1163.4847 1213.4696 1213.6150 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9994 0.9605 0.9608 IR Inten -- 92.4997 14.0906 14.0745 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.05 -0.08 0.00 -0.08 0.05 0.00 2 1 0.00 0.00 -0.57 0.64 0.34 0.00 0.27 0.24 0.00 3 1 0.00 0.00 -0.57 0.01 -0.10 0.00 0.70 -0.39 0.00 4 1 0.00 0.00 -0.57 -0.05 0.67 0.00 -0.06 -0.45 0.00 4 5 6 A' A' A' Frequencies -- 2580.4936 2712.8567 2714.1347 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9541 4.8883 4.8929 IR Inten -- 0.0056 126.4080 126.3615 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.02 0.11 0.00 0.11 -0.02 0.00 2 1 0.29 -0.50 0.00 0.32 -0.53 0.00 -0.26 0.46 0.00 3 1 0.29 0.51 0.00 -0.38 -0.66 0.00 -0.12 -0.24 0.00 4 1 -0.57 -0.01 0.00 -0.15 0.01 0.00 -0.80 -0.01 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 -- 7.67608 7.68063 15.35671 X -0.03724 0.99931 0.00000 Y 0.99931 0.03724 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28360 11.27692 5.64013 Rotational constants (GHZ): 235.11232 234.97316 117.52136 Zero-point vibrational energy 69371.8 (Joules/Mol) 16.58025 (Kcal/Mol) Vibrational temperatures: 1673.99 1745.91 1746.12 3712.75 3903.19 (Kelvin) 3905.03 Zero-point correction= 0.026422 (Hartree/Particle) Thermal correction to Energy= 0.029306 Thermal correction to Enthalpy= 0.030250 Thermal correction to Gibbs Free Energy= 0.007179 Sum of electronic and zero-point Energies= -26.588901 Sum of electronic and thermal Energies= -26.586018 Sum of electronic and thermal Enthalpies= -26.585073 Sum of electronic and thermal Free Energies= -26.608145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.390 6.587 48.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.568 Vibrational 16.612 0.625 0.126 Q Log10(Q) Ln(Q) Total Bot 0.499021D-03 -3.301881 -7.602861 Total V=0 0.710417D+09 8.851513 20.381362 Vib (Bot) 0.709063D-12 -12.149315 -27.974832 Vib (V=0) 0.100944D+01 0.004079 0.009392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340615D+03 2.532264 5.830752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000097832 -0.000056231 0.000000000 2 1 -0.000063197 -0.000135084 0.000000000 3 1 -0.000079867 0.000184930 0.000000000 4 1 0.000045233 0.000006385 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184930 RMS 0.000080436 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 0.41875 Y1 0.00009 0.41845 Z1 0.00000 0.00000 0.12152 X2 -0.09158 -0.08676 0.00000 0.08946 Y2 -0.08677 -0.18745 0.00000 0.09488 0.19429 Z2 0.00000 0.00000 -0.04051 0.00000 0.00000 X3 -0.08828 0.08480 0.00000 0.00808 -0.00944 Y3 0.08481 -0.19062 0.00000 0.00909 -0.01044 Z3 0.00000 0.00000 -0.04053 0.00000 0.00000 X4 -0.23889 0.00187 0.00000 -0.00597 0.00134 Y4 0.00187 -0.04038 0.00000 -0.01721 0.00360 Z4 0.00000 0.00000 -0.04048 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01355 X3 0.00000 0.08587 Y3 0.00000 -0.09275 0.19777 Z3 0.01348 0.00000 0.00000 0.01356 X4 0.00000 -0.00566 -0.00116 0.00000 0.25052 Y4 0.00000 0.01739 0.00330 0.00000 -0.00205 Z4 0.01348 0.00000 0.00000 0.01348 0.00000 Y4 Z4 Y4 0.03348 Z4 0.00000 0.01351 ITU= 0 Eigenvalues --- 0.07547 0.07549 0.13881 0.25397 0.56159 Eigenvalues --- 0.56210 Angle between quadratic step and forces= 28.35 degrees. ClnCor: largest displacement from symmetrization is 7.04D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.93D-32 for atom 4. TrRot= -0.000001 -0.000026 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 -2.22030 0.00010 0.00000 0.00000 -0.00001 -2.22031 Y1 1.50487 -0.00006 0.00000 -0.00008 -0.00011 1.50476 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.07511 -0.00006 0.00000 -0.00011 -0.00011 -1.07522 Y2 3.44599 -0.00014 0.00000 -0.00069 -0.00071 3.44528 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.11224 -0.00008 0.00000 -0.00006 -0.00006 -1.11230 Y3 -0.45793 0.00018 0.00000 0.00080 0.00077 -0.45716 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.47357 0.00005 0.00000 0.00018 0.00018 -4.47339 Y4 1.52612 0.00001 0.00000 0.00008 0.00005 1.52618 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.324169D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d,p)|B1H3|AS11815|08- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| BH3 frequency and MOs||0,1|B,-1.17493467,0.79634464,0.|H,-0.56892167,1 .82353964,0.|H,-0.58857167,-0.24232636,0.|H,-2.36731067,0.80758964,0.| |Version=EM64W-G09RevD.01|State=1-A'|HF=-26.6153236|RMSD=2.210e-009|RM SF=8.044e-005|ZeroPoint=0.0264223|Thermal=0.0293061|Dipole=-0.0000941, 0.0000738,0.|DipoleDeriv=0.5333525,-0.0000304,0.,-0.0000244,0.5335488, 0.,0.,0.,0.4744121,-0.1342345,-0.0787185,0.,-0.0787903,-0.2213625,0.,0 .,0.,-0.1581587,-0.1312929,0.0770311,0.,0.0771072,-0.2243766,0.,0.,0., -0.158159,-0.2678251,0.0017178,0.,0.0017075,-0.0878096,0.,0.,0.,-0.158 0945|Polar=15.8737825,-0.000306,15.8784267,0.,0.,8.1858218|PG=CS [SG(B 1H3)]|NImag=0||0.41874854,0.00008785,0.41845138,0.,0.,0.12151654,-0.09 157800,-0.08675876,0.,0.08946295,-0.08677130,-0.18744899,0.,0.09488019 ,0.19428647,0.,0.,-0.04051086,0.,0.,0.01354601,-0.08828392,0.08480093, 0.,0.00808136,-0.00944416,0.,0.08586682,0.08481154,-0.19062205,0.,0.00 909244,-0.01044153,0.,-0.09274738,0.19776710,0.,0.,-0.04052688,0.,0.,0 .01348249,0.,0.,0.01356044,-0.23888663,0.00186998,0.,-0.00596631,0.001 33527,0.,-0.00566427,-0.00115660,0.,0.25051721,0.00187191,-0.04038034, 0.,-0.01721387,0.00360405,0.,0.01739061,0.00329649,0.,-0.00204865,0.03 347980,0.,0.,-0.04047881,0.,0.,0.01348236,0.,0.,0.01348395,0.,0.,0.013 51250||-0.00009783,0.00005623,0.,0.00006320,0.00013508,0.,0.00007987,- 0.00018493,0.,-0.00004523,-0.00000638,0.|||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 08 14:22:41 2018.