Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1252. 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 22-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_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. 0.00003 0. H 0.58632 -1.03867 0. H 0.60606 1.0272 0. H -1.19238 0.01133 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 0.000029 0.000000 2 1 0 0.586315 -1.038669 0.000000 3 1 0 0.606060 1.027197 0.000000 4 1 0 -1.192376 0.011328 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192753 0.000000 3 H 1.192637 2.065960 0.000000 4 H 1.192430 2.065487 2.065517 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 -0.590806 -1.036121 0.000000 3 1 0 -0.601608 1.029811 0.000000 4 1 0 1.192414 0.006166 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1122569 234.9729469 117.5212906 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 7.4242603100 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) = -26.6153236112 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 1.70D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 9.48D-09 3.07D-05. 10 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 1.33D-12 5.89D-07. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 3.66D-16 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.27278 0.30583 0.00000 4 2PY 0.00000 0.00002 0.30581 0.27274 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 -0.08481 0.09510 0.00000 8 3PY 0.00000 0.00000 0.09509 0.08483 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61545 10 4XX -0.00974 0.00899 -0.01475 0.01706 0.00000 11 4YY -0.00974 0.00899 0.01475 -0.01707 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01970 -0.01702 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 0.16249 -0.08932 -0.26594 0.00000 17 2S 0.00307 0.11348 -0.09303 -0.27702 0.00000 18 3PX 0.00015 0.00506 -0.00616 -0.00235 0.00000 19 3PY 0.00027 0.00887 0.00041 -0.00789 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16253 0.27497 0.05556 0.00000 22 2S 0.00307 0.11351 0.28639 0.05787 0.00000 23 3PX 0.00016 0.00515 0.00318 0.00581 0.00000 24 3PY -0.00027 -0.00881 -0.00775 0.00145 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16262 -0.18562 0.21030 0.00000 27 2S 0.00307 0.11355 -0.19331 0.21903 0.00000 28 3PX -0.00031 -0.01021 0.00558 -0.00636 0.00000 29 3PY 0.00000 -0.00005 0.00442 0.00385 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 0.00078 -0.00042 -0.00040 3 2PX -0.00163 0.23357 0.21662 -0.94958 -0.25918 4 2PY -0.00017 0.21676 -0.23368 0.25915 -0.94962 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56956 0.01088 0.00837 0.00083 0.00057 7 3PX -0.00847 1.35350 1.25572 1.29353 0.35301 8 3PY -0.00072 1.25538 -1.35390 -0.35326 1.29426 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00887 -0.02158 -0.01939 -0.03208 -0.00932 11 4YY 0.00858 0.02166 0.01946 0.03203 0.00927 12 4ZZ 0.02881 0.00011 0.00009 0.00001 0.00000 13 4XY -0.00001 0.02243 -0.02496 -0.01073 0.03705 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 -0.07850 0.10542 -0.03340 0.05489 0.21357 17 2S -1.26808 1.82404 -0.57942 0.02484 0.09831 18 3PX 0.00272 0.00444 0.02013 0.00840 0.01804 19 3PY 0.00497 -0.00652 -0.01020 0.00654 0.03376 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07844 -0.02432 0.10791 0.15744 -0.15454 22 2S -1.26697 -0.42184 1.86817 0.07209 -0.07127 23 3PX 0.00277 0.02032 0.00264 0.01675 -0.01137 24 3PY -0.00494 0.01093 0.00565 -0.02288 0.02539 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07761 -0.08191 -0.07512 -0.21264 -0.05928 27 2S -1.25422 -1.41802 -1.30115 -0.09722 -0.02704 28 3PX -0.00563 -0.00279 -0.00239 0.03804 0.01057 29 3PY -0.00004 0.01596 -0.01742 -0.00093 0.00408 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 0.00876 -1.40805 3 2PX 0.00000 0.00044 -0.41128 -0.42650 -0.00572 4 2PY 0.00000 0.00021 -0.42648 0.41134 -0.00051 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74686 -0.02394 -0.02077 3.38088 7 3PX 0.00000 -0.00014 1.01308 1.05067 0.01431 8 3PY 0.00000 -0.00044 1.05056 -1.01337 0.00126 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14029 0.26040 0.26187 0.16248 11 4YY 0.00000 -0.14034 -0.26260 -0.26376 0.15532 12 4ZZ 0.00000 0.04426 0.00181 0.00157 -0.26073 13 4XY 0.00000 0.00000 -0.30336 0.30191 -0.00037 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 -0.28194 -0.82225 0.20415 0.60767 17 2S 0.00000 -0.36555 1.82874 -0.45370 -1.39539 18 3PX 0.00000 0.00212 0.02647 -0.05085 -0.02647 19 3PY 0.00000 0.00371 0.07103 0.00759 -0.04560 20 3PZ 0.01325 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28186 0.22451 -0.81596 0.60883 22 2S 0.00000 -0.36527 -0.49903 1.81506 -1.39816 23 3PX 0.00000 0.00217 -0.05142 0.02590 -0.02705 24 3PY 0.00000 -0.00372 -0.00634 -0.07093 0.04542 25 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28171 0.58437 0.60041 0.62023 27 2S 0.00000 -0.36589 -1.29969 -1.33544 -1.42401 28 3PX 0.00000 -0.00436 0.05350 0.05460 0.05396 29 3PY 0.00000 -0.00003 -0.03515 0.03482 0.00024 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 0.00432 -0.18644 4 2PY 0.00000 0.00000 0.00016 -0.18626 -0.00422 5 2PZ 0.00001 -0.00006 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57343 -0.00052 -0.00115 7 3PX 0.00000 0.00000 0.00070 0.00933 -0.40439 8 3PY 0.00000 0.00000 0.00053 -0.40466 -0.00919 9 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42456 0.00461 -0.70005 11 4YY 0.00000 0.00000 -0.42732 -0.00554 0.69831 12 4ZZ 0.00000 0.00000 1.08889 0.00124 0.00226 13 4XY 0.00000 0.00000 -0.00092 0.80731 0.00583 14 4XZ -0.40635 0.76826 0.00000 0.00000 0.00000 15 4YZ 0.76826 0.40637 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41482 -0.63803 -0.38307 17 2S 0.00000 0.00000 0.00165 0.09723 0.05869 18 3PX 0.00000 0.00000 -0.03830 -0.06292 0.25026 19 3PY 0.00000 0.00000 -0.06644 0.18547 -0.05283 20 3PZ -0.12217 -0.19230 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41338 0.65228 -0.36030 22 2S 0.00000 0.00000 0.00183 -0.09927 0.05509 23 3PX 0.00000 0.00000 -0.03909 0.05201 0.25179 24 3PY 0.00000 0.00000 0.06562 0.18419 0.06209 25 3PZ 0.22762 -0.00962 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41209 -0.01266 0.74607 27 2S 0.00000 0.00000 0.00220 0.00188 -0.11371 28 3PX 0.00000 0.00000 0.07607 -0.00404 0.15189 29 3PY 0.00000 0.00000 0.00010 0.28397 0.00572 30 3PZ -0.10547 0.20193 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 -0.29653 4 2PY -0.00005 0.00000 0.00000 0.00000 -0.02306 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 -0.47654 8 3PY 0.00003 0.00000 0.00000 0.00000 -0.03691 9 3PZ 0.00000 -0.20030 0.00006 0.00010 0.00000 10 4XX -0.00008 0.00000 0.00000 0.00000 0.34393 11 4YY 0.00008 0.00000 0.00000 0.00000 -0.34374 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00029 13 4XY 0.00003 0.00000 0.00000 0.00000 -0.02449 14 4XZ 0.00000 0.00028 0.33462 0.51666 0.00000 15 4YZ 0.00000 0.00002 0.51654 -0.33465 0.00000 16 2 H 1S -0.00016 0.00000 0.00000 0.00000 0.08112 17 2S 0.00014 0.00000 0.00000 0.00000 -0.33253 18 3PX 0.50221 0.00000 0.00000 0.00000 0.48502 19 3PY -0.28618 0.00000 0.00000 0.00000 -0.49799 20 3PZ 0.00000 0.60481 0.83765 -0.04768 0.00000 21 3 H 1S 0.00009 0.00000 0.00000 0.00000 0.06310 22 2S -0.00016 0.00000 0.00000 0.00000 -0.25861 23 3PX -0.49898 0.00000 0.00000 0.00000 0.55171 24 3PY -0.29139 0.00000 0.00000 0.00000 0.49550 25 3PZ 0.00000 0.60476 -0.37824 0.74900 0.00000 26 4 H 1S 0.00008 0.00000 0.00000 0.00000 -0.14434 27 2S 0.00002 0.00000 0.00000 0.00000 0.59076 28 3PX -0.00292 0.00000 0.00000 0.00000 -0.34121 29 3PY 0.57805 0.00000 0.00000 0.00000 0.05640 30 3PZ 0.00000 0.60393 -0.46024 -0.70241 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 0.00004 0.00032 -0.45566 2 2S 0.00010 1.19389 -0.00064 -0.00191 4.04063 3 2PX 0.02297 0.00000 -0.01511 0.97532 0.00053 4 2PY -0.29691 -0.00042 -0.97460 -0.01539 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 0.03702 0.00012 -0.00285 0.18162 0.00025 8 3PY -0.47668 -0.00018 -0.18164 -0.00283 0.00004 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02143 0.13664 -0.02976 0.94281 -2.35253 11 4YY 0.02117 0.13820 0.02925 -0.93888 -2.35402 12 4ZZ -0.00010 -0.79659 0.00037 0.00096 -1.89132 13 4XY -0.39690 0.00040 1.08604 0.03395 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 0.11949 -0.24737 -0.58022 0.31892 0.31076 17 2S -0.49034 -0.45690 -0.34279 0.18854 -0.16812 18 3PX -0.53380 -0.36725 -0.34043 0.48773 0.15016 19 3PY -0.02181 -0.64315 -0.89250 0.31901 0.26281 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12995 -0.24701 0.56699 0.34294 0.31090 22 2S 0.53320 -0.45648 0.33505 0.20272 -0.16825 23 3PX 0.45946 -0.37362 0.32940 0.50538 0.15283 24 3PY -0.08850 0.63843 -0.87579 -0.35064 -0.26116 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.01044 -0.24685 0.01406 -0.66356 0.31033 27 2S -0.04275 -0.45689 0.00835 -0.39154 -0.16880 28 3PX 0.02042 0.73959 -0.02135 1.07857 -0.30136 29 3PY 0.80518 0.00372 -0.30362 -0.00082 -0.00160 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 0.01849 0.00029 0.00000 11 4YY -0.02292 0.00492 -0.01849 -0.00029 0.00000 12 4ZZ -0.01480 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00033 -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 -0.06617 0.10800 -0.11390 -0.19969 0.00000 17 2S -0.03916 0.07582 -0.11867 -0.20800 0.00000 18 3PX -0.00171 0.00338 0.00192 -0.00505 0.00000 19 3PY -0.00300 0.00593 -0.00505 -0.00405 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06619 0.10803 -0.11599 0.19850 0.00000 22 2S -0.03917 0.07583 -0.12082 0.20674 0.00000 23 3PX -0.00174 0.00344 0.00182 0.00511 0.00000 24 3PY 0.00298 -0.00589 0.00511 -0.00395 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06619 0.10805 0.22993 0.00119 0.00000 27 2S -0.03915 0.07583 0.23946 0.00125 0.00000 28 3PX 0.00345 -0.00683 -0.00694 -0.00006 0.00000 29 3PY 0.00002 -0.00004 -0.00006 0.00481 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 0.00009 0.00000 0.00137 11 4YY 0.00537 -0.00575 -0.00009 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00010 -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 -0.03543 -0.06211 0.00000 -0.00351 17 2S 0.06347 -0.03691 -0.06469 0.00000 -0.00473 18 3PX 0.00282 0.00060 -0.00157 0.00000 0.00019 19 3PY 0.00496 -0.00157 -0.00126 0.00000 -0.00013 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09103 -0.03607 0.06172 0.00000 -0.00328 22 2S 0.06346 -0.03757 0.06428 0.00000 -0.00449 23 3PX 0.00288 0.00057 0.00159 0.00000 0.00019 24 3PY -0.00493 0.00159 -0.00123 0.00000 0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09099 0.07149 0.00038 0.00000 0.01559 27 2S 0.06339 0.07445 0.00040 0.00000 0.01516 28 3PX -0.00570 -0.00216 -0.00002 0.00000 -0.00056 29 3PY -0.00003 -0.00002 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 0.00938 -0.00432 0.01257 0.00000 0.00000 17 2S 0.00870 -0.00309 0.01310 0.00000 0.00000 18 3PX -0.00001 -0.00014 0.00032 0.00000 0.00000 19 3PY 0.00044 -0.00024 0.00025 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00915 -0.00433 -0.01273 0.00000 0.00000 22 2S 0.00845 -0.00309 -0.01325 0.00000 0.00000 23 3PX -0.00001 -0.00014 -0.00032 0.00000 0.00000 24 3PY -0.00043 0.00024 0.00026 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00972 -0.00433 0.00015 0.00000 0.00000 27 2S -0.01120 -0.00309 0.00016 0.00000 0.00000 28 3PX 0.00020 0.00028 0.00000 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 0.21022 17 2S 0.20084 0.19656 18 3PX 0.00399 0.00360 0.00014 19 3PY 0.00701 0.00631 0.00012 0.00028 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04506 -0.00201 0.00223 0.00000 22 2S -0.04506 -0.05957 -0.00265 0.00134 0.00000 23 3PX -0.00198 -0.00264 -0.00001 0.00000 0.00000 24 3PY -0.00225 -0.00136 0.00000 -0.00019 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04508 0.00294 -0.00059 0.00000 27 2S -0.04507 -0.05959 0.00250 -0.00160 0.00000 28 3PX -0.00093 0.00017 -0.00014 -0.00008 0.00000 29 3PY -0.00285 -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 0.21023 22 2S 0.20083 0.19653 23 3PX 0.00407 0.00366 0.00014 24 3PY -0.00696 -0.00627 -0.00012 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04507 0.00294 0.00062 0.00000 27 2S -0.04506 -0.05958 0.00248 0.00163 0.00000 28 3PX -0.00096 0.00014 -0.00014 0.00008 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 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 -0.00004 -0.00004 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 0.03030 0.02272 0.06986 0.00000 17 2S -0.00421 0.03985 0.02131 0.06551 0.00000 18 3PX -0.00003 0.00041 0.00007 0.00099 0.00000 19 3PY -0.00010 0.00126 0.00099 0.00081 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03032 0.02357 0.06903 0.00000 22 2S -0.00421 0.03986 0.02210 0.06472 0.00000 23 3PX -0.00003 0.00042 0.00005 0.00102 0.00000 24 3PY -0.00010 0.00124 0.00102 0.00077 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03033 0.09264 0.00000 0.00000 27 2S -0.00421 0.03986 0.08682 0.00000 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 0.03079 0.00807 0.02481 0.00000 -0.00067 17 2S 0.04378 0.01133 0.03483 0.00000 -0.00181 18 3PX 0.00018 0.00007 0.00013 0.00000 -0.00001 19 3PY 0.00056 0.00013 -0.00003 0.00000 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.00837 0.02451 0.00000 -0.00063 22 2S 0.04377 0.01175 0.03440 0.00000 -0.00172 23 3PX 0.00019 0.00006 0.00013 0.00000 -0.00001 24 3PY 0.00055 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 0.03288 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 0.00359 -0.00042 0.00355 0.00000 0.00000 17 2S 0.00387 -0.00109 0.00119 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 0.00347 -0.00042 0.00364 0.00000 0.00000 22 2S 0.00375 -0.00109 0.00122 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 0.21022 17 2S 0.13221 0.19656 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 -0.00403 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 21 22 23 24 25 21 3 H 1S 0.21023 22 2S 0.13220 0.19653 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 -0.00402 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 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 0.52479 17 2S 0.50060 18 3PX 0.00209 19 3PY 0.00407 20 3PZ 0.00000 21 3 H 1S 0.52483 22 2S 0.50054 23 3PX 0.00213 24 3PY 0.00403 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 0.410750 0.410764 0.410782 2 H 0.410750 0.671623 -0.025396 -0.025423 3 H 0.410764 -0.025396 0.671583 -0.025418 4 H 0.410782 -0.025423 -0.025418 0.671566 Mulliken charges: 1 1 B 0.094595 2 H -0.031554 3 H -0.031533 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 -0.171277 3 H -0.171252 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= -9.0182 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= -0.0014 ZZZ= 0.0000 XYY= -0.1134 XXY= 0.0019 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= -5.0918 YYZZ= -5.0932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.424260310037D+00 E-N=-7.542057666244D+01 KE= 2.631707408843D+01 Symmetry A' KE= 2.631707408843D+01 Symmetry A" KE= 4.437955839399D-66 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 0.644746 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 2.068238 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 1.620133 2.662032 20 V 1.620517 2.662488 21 V 2.006186 2.767751 22 V 2.211774 2.992155 23 V 2.391996 3.186357 24 V 2.392123 3.186510 25 V 2.551499 3.393325 26 V 2.551811 3.393722 27 V 3.001213 4.298758 28 V 3.244050 4.544500 29 V 3.244431 4.545357 30 V 3.462914 7.476955 Total kinetic energy from orbitals= 2.631707408843D+01 Exact polarizability: 15.874 0.000 15.878 0.000 0.000 8.186 Approx polarizability: 18.736 0.000 18.743 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 -0.03996 17 H 2 S Ryd( 2S) 0.00012 0.73990 18 H 2 px Ryd( 2p) 0.00012 2.41454 19 H 2 py Ryd( 2p) 0.00034 2.73618 20 H 2 pz Ryd( 2p) 0.00000 2.18349 21 H 3 S Val( 1S) 1.09849 -0.03992 22 H 3 S Ryd( 2S) 0.00012 0.73985 23 H 3 px Ryd( 2p) 0.00012 2.42035 24 H 3 py Ryd( 2p) 0.00034 2.73057 25 H 3 pz Ryd( 2p) 0.00000 2.18354 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 2.89161 29 H 4 py Ryd( 2p) 0.00001 2.25974 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( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4043 0.0000 -0.7088 0.0000 0.0000 0.0000 0.0243 0.0000 0.0000 -0.0144 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0100 0.0176 0.0000 2. (1.99826) BD ( 1) B 1 - H 3 ( 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 -0.4117 0.0000 0.7045 0.0000 0.0000 0.0000 -0.0246 0.0000 0.0000 -0.0139 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0102 -0.0175 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 0.0042 0.0000 0.0000 0.0000 0.0003 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 -0.0001 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 0.0346 0.0599 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.13%)p99.99( 99.87%) 18. (0.00000) RY*( 3) H 2 s( 0.39%)p99.99( 99.61%) 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 0.0350 -0.0596 0.0000 21. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 22. (0.00000) RY*( 3) H 3 s( 0.38%)p99.99( 99.62%) 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 -0.0692 -0.0005 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( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4043 0.0000 -0.7088 0.0000 0.0000 0.0000 0.0243 0.0000 0.0000 -0.0144 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0100 0.0176 0.0000 29. (0.00172) BD*( 1) B 1 - H 3 ( 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 -0.4117 0.0000 0.7045 0.0000 0.0000 0.0000 -0.0246 0.0000 0.0000 -0.0139 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0102 -0.0175 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 0.0042 0.0000 0.0000 0.0000 0.0003 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 -0.0001 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 -0.43079 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43084 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),20(v),16(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 0.75943 17. RY*( 2) H 2 0.00001 2.40966 18. RY*( 3) H 2 0.00000 2.71911 19. RY*( 4) H 2 0.00000 2.18349 20. RY*( 1) H 3 0.00013 0.75935 21. RY*( 2) H 3 0.00001 2.41532 22. RY*( 3) H 3 0.00000 2.71368 23. RY*( 4) H 3 0.00000 2.18354 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 0.43785 29. BD*( 1) B 1 - H 3 0.00172 0.43800 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 --- 0.0006 0.0007 0.0009 33.2756 41.6973 43.2405 Low frequencies --- 1163.4847 1213.4680 1213.6222 Diagonal vibrational polarizability: 0.7187311 0.7198152 1.8388730 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 -- 1163.4846 1213.4680 1213.6221 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9994 0.9605 0.9608 IR Inten -- 92.4996 14.0902 14.0750 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.06 0.08 0.00 -0.08 0.06 0.00 2 1 0.00 0.00 -0.57 -0.02 0.11 0.00 0.70 -0.39 0.00 3 1 0.00 0.00 -0.57 -0.65 -0.34 0.00 0.26 0.24 0.00 4 1 0.00 0.00 -0.57 0.05 -0.66 0.00 -0.07 -0.47 0.00 4 5 6 A' A' A' Frequencies -- 2580.4913 2712.8523 2714.1341 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9540 4.8883 4.8929 IR Inten -- 0.0056 126.4083 126.3611 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 -0.38 -0.66 0.00 -0.12 -0.23 0.00 3 1 0.29 -0.50 0.00 0.32 -0.53 0.00 -0.26 0.46 0.00 4 1 -0.57 0.00 0.00 -0.16 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 15.35672 X -0.03411 0.99942 0.00000 Y 0.99942 0.03411 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28360 11.27691 5.64013 Rotational constants (GHZ): 235.11226 234.97295 117.52129 Zero-point vibrational energy 69371.8 (Joules/Mol) 16.58025 (Kcal/Mol) Vibrational temperatures: 1673.99 1745.91 1746.13 3712.75 3903.18 (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 0.499024D-03 -3.301878 -7.602856 Total V=0 0.710417D+09 8.851513 20.381363 Vib (Bot) 0.709067D-12 -12.149313 -27.974827 Vib (V=0) 0.100944D+01 0.004079 0.009391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340615D+03 2.532264 5.830753 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000097665 -0.000056046 0.000000000 2 1 -0.000079825 0.000184911 0.000000000 3 1 -0.000063316 -0.000135368 0.000000000 4 1 0.000045475 0.000006503 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184911 RMS 0.000080461 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 -0.08828 0.08479 0.00000 0.08586 Y2 0.08481 -0.19063 0.00000 -0.09274 0.19777 Z2 0.00000 0.00000 -0.04053 0.00000 0.00000 X3 -0.09159 -0.08676 0.00000 0.00808 0.00909 Y3 -0.08678 -0.18744 0.00000 -0.00944 -0.01044 Z3 0.00000 0.00000 -0.04051 0.00000 0.00000 X4 -0.23889 0.00188 0.00000 -0.00566 -0.00116 Y4 0.00188 -0.04038 0.00000 0.01739 0.00330 Z4 0.00000 0.00000 -0.04048 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01356 X3 0.00000 0.08947 Y3 0.00000 0.09489 0.19428 Z3 0.01348 0.00000 0.00000 0.01355 X4 0.00000 -0.00597 0.00134 0.00000 0.25052 Y4 0.00000 -0.01721 0.00360 0.00000 -0.00206 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= 28.33 degrees. ClnCor: largest displacement from symmetrization is 7.36D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 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 0.00000 0.00010 0.00000 0.00000 -0.00001 -0.00001 Y1 0.00005 -0.00006 0.00000 -0.00008 -0.00011 -0.00005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.10797 -0.00008 0.00000 -0.00006 -0.00006 1.10791 Y2 -1.96280 0.00018 0.00000 0.00080 0.00077 -1.96203 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.14529 -0.00006 0.00000 -0.00011 -0.00011 1.14518 Y3 1.94112 -0.00014 0.00000 -0.00069 -0.00071 1.94041 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.25326 0.00005 0.00000 0.00018 0.00018 -2.25308 Y4 0.02141 0.00001 0.00000 0.00008 0.00005 0.02146 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 0.000770 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-1.326457D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RB3LYP|6-31G(d,p)|B1H3|CAI15|22-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||BH 3 frequency and MOs||0,1|B,0.,0.000029,0.|H,0.586315,-1.038669,0.|H,0. 60606,1.027197,0.|H,-1.192376,0.011328,0.||Version=EM64W-G09RevD.01|St ate=1-A'|HF=-26.6153236|RMSD=2.246e-009|RMSF=8.046e-005|ZeroPoint=0.02 64223|Thermal=0.0293061|Dipole=-0.0000938,0.0000735,0.|DipoleDeriv=0.5 333525,-0.0000309,0.,-0.0000276,0.5335489,0.,0.,0.,0.4744119,-0.131285 8,0.0770271,0.,0.0771045,-0.2243845,0.,0.,0.,-0.1581592,-0.1342417,-0. 0787216,0.,-0.0787925,-0.2213546,0.,0.,0.,-0.1581583,-0.2678251,0.0017 254,0.,0.0017155,-0.0878097,0.,0.,0.,-0.1580943|Polar=15.8737884,-0.00 02889,15.8784319,0.,0.,8.1858231|PG=CS [SG(B1H3)]|NImag=0||0.41874773, 0.00008997,0.41845138,0.,0.,0.12151652,-0.08827537,0.08479453,0.,0.085 85776,0.08480553,-0.19062834,0.,-0.09274100,0.19777404,0.,0.,-0.040527 53,0.,0.,0.01356135,-0.09158657,-0.08676429,0.,0.00808132,0.00909168,0 .,0.08947216,-0.08677653,-0.18744213,0.,-0.00944489,-0.01044149,0.,0.0 9488573,0.19427889,0.,0.,-0.04051016,0.,0.,0.01348249,0.,0.,0.01354512 ,-0.23888579,0.00187979,0.,-0.00566371,-0.00115621,0.,-0.00596692,0.00 133569,0.,0.25051642,0.00188103,-0.04038091,0.,0.01739137,0.00329580,0 .,-0.01721312,0.00360473,0.,-0.00205928,0.03348038,0.,0.,-0.04047883,0 .,0.,0.01348369,0.,0.,0.01348255,0.,0.,0.01351259||-0.00009767,0.00005 605,0.,0.00007982,-0.00018491,0.,0.00006332,0.00013537,0.,-0.00004548, -0.00000650,0.|||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 13:31:24 2018.