Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2836. 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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\aa12116\Chemistry\3rdyearlab\AA12_BH3_freq.chk Default route: MaxDisk=10GB --------------------------------------------------- # freq rb3lyp/6-31g(d,p) geom=connectivity pop=full --------------------------------------------------- 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=-5,116=1,140=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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- BH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19273 0. H -1.03293 -0.59636 0. H 1.03293 -0.59636 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192728 0.000000 3 1 0 -1.032933 -0.596364 0.000000 4 1 0 1.032933 -0.596364 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192728 0.000000 3 H 1.192728 2.065866 0.000000 4 H 1.192728 2.065866 2.065866 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192728 0.000000 3 1 0 1.032933 -0.596364 0.000000 4 1 0 -1.032933 -0.596364 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.9946443 234.9946443 117.4973221 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4235030454 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.20D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=992019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153234157 A.U. after 9 cycles NFock= 9 Conv=0.13D-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=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.59D+00 2.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.52D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.75D-05 4.86D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.89D-07 5.54D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.72D-10 8.03D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.76D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 45 with 9 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 (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77153 -0.51247 -0.35075 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16821 0.17919 0.17919 0.38120 Alpha virt. eigenvalues -- 0.38120 0.44410 0.47395 0.90311 0.90311 Alpha virt. eigenvalues -- 0.91273 1.17086 1.17086 1.57570 1.62020 Alpha virt. eigenvalues -- 1.62020 2.00619 2.21171 2.39194 2.39194 Alpha virt. eigenvalues -- 2.55145 2.55145 3.00095 3.24397 3.24397 Alpha virt. eigenvalues -- 3.46302 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77153 -0.51247 -0.35075 -0.35075 -0.06607 1 1 B 1S 0.99266 -0.19933 0.00000 0.00000 0.00000 2 2S 0.05461 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40976 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40976 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48413 6 3S -0.01700 0.27993 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12744 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12744 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61545 10 4XX -0.00974 0.00899 0.00000 -0.02255 0.00000 11 4YY -0.00974 0.00899 0.00000 0.02255 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02604 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 -0.00070 0.16254 0.00000 0.28052 0.00000 17 2S 0.00307 0.11352 0.00000 0.29220 0.00000 18 3PX 0.00000 0.00000 0.00586 0.00000 0.00000 19 3PY -0.00031 -0.01021 0.00000 -0.00846 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16254 0.24294 -0.14026 0.00000 22 2S 0.00307 0.11352 0.25305 -0.14610 0.00000 23 3PX -0.00027 -0.00884 -0.00488 0.00620 0.00000 24 3PY 0.00016 0.00510 0.00620 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16254 -0.24294 -0.14026 0.00000 27 2S 0.00307 0.11352 -0.25305 -0.14610 0.00000 28 3PX 0.00027 0.00884 -0.00488 -0.00620 0.00000 29 3PY 0.00016 0.00510 -0.00620 0.00228 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16821 0.17919 0.17919 0.38120 0.38120 1 1 B 1S -0.16535 0.00000 0.00000 0.00000 0.00000 2 2S 0.24496 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31874 0.00000 -0.98437 0.00000 4 2PY 0.00000 0.00000 -0.31874 0.00000 -0.98437 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56884 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84595 0.00000 1.34147 0.00000 8 3PY 0.00000 0.00000 -1.84595 0.00000 1.34147 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00872 0.00000 -0.02906 0.00000 0.03341 11 4YY 0.00872 0.00000 0.02906 0.00000 -0.03341 12 4ZZ 0.02880 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03355 0.00000 0.03857 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 -0.07822 0.00000 0.11079 0.00000 -0.22060 17 2S -1.26279 0.00000 1.91748 0.00000 -0.10152 18 3PX 0.00000 0.02362 0.00000 0.00419 0.00000 19 3PY -0.00566 0.00000 0.00365 0.00000 0.03951 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07822 -0.09594 -0.05539 -0.19105 0.11030 22 2S -1.26279 -1.66058 -0.95874 -0.08792 0.05076 23 3PX -0.00490 0.00316 -0.01181 0.03068 -0.01529 24 3PY 0.00283 0.01181 -0.01680 -0.01529 0.01302 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07822 0.09594 -0.05539 0.19105 0.11030 27 2S -1.26279 1.66058 -0.95874 0.08792 0.05076 28 3PX 0.00490 0.00316 0.01181 0.03068 0.01529 29 3PY 0.00283 -0.01181 -0.01680 0.01529 0.01302 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44410 0.47395 0.90311 0.90311 0.91273 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05071 2 2S 0.00000 -1.49882 0.00000 0.00000 -1.40808 3 2PX 0.00000 0.00000 0.59250 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59250 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74658 0.00000 0.00000 3.38054 7 3PX 0.00000 0.00000 -1.45941 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.45941 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14032 0.00000 0.37063 0.15886 11 4YY 0.00000 -0.14032 0.00000 -0.37063 0.15886 12 4ZZ 0.00000 0.04427 0.00000 0.00000 -0.26066 13 4XY 0.00000 0.00000 0.42797 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28186 0.00000 -0.84388 0.61229 17 2S 0.00000 -0.36545 0.00000 1.87652 -1.40577 18 3PX 0.00000 0.00000 0.04945 0.00000 0.00000 19 3PY 0.00000 -0.00430 0.00000 -0.07682 0.05315 20 3PZ 0.01325 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28186 -0.73082 0.42194 0.61229 22 2S 0.00000 -0.36545 1.62511 -0.93826 -1.40577 23 3PX 0.00000 -0.00372 -0.04525 0.05467 0.04603 24 3PY 0.00000 0.00215 0.05467 0.01788 -0.02658 25 3PZ 0.01325 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28186 0.73082 0.42194 0.61229 27 2S 0.00000 -0.36545 -1.62511 -0.93826 -1.40577 28 3PX 0.00000 0.00372 -0.04525 -0.05467 -0.04603 29 3PY 0.00000 0.00215 -0.05467 0.01788 -0.02658 30 3PZ 0.01325 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17086 1.17086 1.57570 1.62020 1.62020 1 1 B 1S 0.00000 0.00000 0.06771 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01181 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18618 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18618 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57347 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40473 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40473 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42593 0.00000 0.69922 11 4YY 0.00000 0.00000 -0.42593 0.00000 -0.69922 12 4ZZ 0.00000 0.00000 1.08885 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80739 0.00000 14 4XZ 0.86913 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86913 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41333 0.00000 0.74506 17 2S 0.00000 0.00000 0.00190 0.00000 -0.11354 18 3PX 0.00000 0.00000 0.00000 0.28418 0.00000 19 3PY 0.00000 0.00000 0.07639 0.00000 0.15175 20 3PZ 0.00000 0.22783 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41333 0.64524 -0.37253 22 2S 0.00000 0.00000 0.00190 -0.09833 0.05677 23 3PX 0.00000 0.00000 0.06616 0.18485 0.05734 24 3PY 0.00000 0.00000 -0.03819 0.05734 0.25107 25 3PZ 0.19731 -0.11391 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41333 -0.64524 -0.37253 27 2S 0.00000 0.00000 0.00190 0.09833 0.05677 28 3PX 0.00000 0.00000 -0.06616 0.18485 -0.05734 29 3PY 0.00000 0.00000 -0.03819 -0.05734 0.25107 30 3PZ -0.19731 -0.11391 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00619 2.21171 2.39194 2.39194 2.55145 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29746 5 2PZ 0.00000 -0.17225 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.47809 9 3PZ 0.00000 -0.20033 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34433 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34433 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.61541 0.00000 15 4YZ 0.00000 0.00000 -0.61541 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14453 17 2S 0.00000 0.00000 0.00000 0.00000 0.59241 18 3PX 0.57797 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34222 20 3PZ 0.00000 0.60449 0.83925 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07226 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29620 23 3PX -0.28899 0.00000 0.00000 0.00000 0.49768 24 3PY -0.50054 0.00000 0.00000 0.00000 0.51979 25 3PZ 0.00000 0.60449 -0.41962 0.72681 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07226 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29620 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.49768 29 3PY 0.50054 0.00000 0.00000 0.00000 0.51979 30 3PZ 0.00000 0.60449 -0.41962 -0.72681 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55145 3.00095 3.24397 3.24397 3.46302 1 1 B 1S 0.00000 -0.13636 0.00000 0.00000 -0.45562 2 2S 0.00000 1.19441 0.00000 0.00000 4.04055 3 2PX -0.29746 0.00000 0.00000 -0.97468 0.00000 4 2PY 0.00000 0.00000 0.97468 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84738 0.00000 0.00000 0.72532 7 3PX -0.47809 0.00000 0.00000 -0.18177 0.00000 8 3PY 0.00000 0.00000 0.18177 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13679 -0.94094 0.00000 -2.35326 11 4YY 0.00000 0.13679 0.94094 0.00000 -2.35326 12 4ZZ 0.00000 -0.79701 0.00000 0.00000 -1.89119 13 4XY -0.39760 0.00000 0.00000 1.08650 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.24682 -0.66243 0.00000 0.31059 17 2S 0.00000 -0.45680 -0.39154 0.00000 -0.16820 18 3PX 0.80712 0.00000 0.00000 -0.30337 0.00000 19 3PY 0.00000 0.73983 1.07781 0.00000 -0.30240 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12516 -0.24682 0.33122 0.57368 0.31059 22 2S 0.51304 -0.45680 0.19577 0.33908 -0.16820 23 3PX -0.05488 0.64071 -0.33534 -0.88420 -0.26188 24 3PY 0.49768 -0.36991 0.49698 0.33534 0.15120 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.12516 -0.24682 0.33122 -0.57368 0.31059 27 2S -0.51304 -0.45680 0.19577 -0.33908 -0.16820 28 3PX -0.05488 -0.64071 0.33534 -0.88420 0.26188 29 3PY -0.49768 -0.36991 0.49698 -0.33534 0.15120 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05022 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33581 4 2PY 0.00000 0.00000 0.00000 0.33581 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14536 0.18431 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10444 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10444 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00492 0.00000 -0.01848 0.00000 11 4YY -0.02292 0.00492 0.00000 0.01848 0.00000 12 4ZZ -0.01480 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02134 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 -0.06618 0.10802 0.00000 0.22989 0.00000 17 2S -0.03916 0.07583 0.00000 0.23947 0.00000 18 3PX 0.00000 0.00000 0.00480 0.00000 0.00000 19 3PY 0.00345 -0.00682 0.00000 -0.00693 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06618 0.10802 0.19909 -0.11495 0.00000 22 2S -0.03916 0.07583 0.20738 -0.11973 0.00000 23 3PX 0.00299 -0.00591 -0.00400 0.00508 0.00000 24 3PY -0.00172 0.00341 0.00508 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06618 0.10802 -0.19909 -0.11495 0.00000 27 2S -0.03916 0.07583 -0.20738 -0.11973 0.00000 28 3PX -0.00299 0.00591 -0.00400 -0.00508 0.00000 29 3PY -0.00172 0.00341 -0.00508 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15730 7 3PX 0.00000 0.03248 8 3PY 0.00000 0.00000 0.03248 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00537 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00537 0.00000 0.00575 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00664 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 0.09102 0.00000 0.07150 0.00000 -0.00972 17 2S 0.06345 0.00000 0.07447 0.00000 -0.01120 18 3PX 0.00000 0.00149 0.00000 0.00000 0.00000 19 3PY -0.00570 0.00000 -0.00216 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09102 0.06192 -0.03575 0.00000 0.00926 22 2S 0.06345 0.06450 -0.03724 0.00000 0.00857 23 3PX -0.00494 -0.00124 0.00158 0.00000 -0.00043 24 3PY 0.00285 0.00158 0.00058 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09102 -0.06192 -0.03575 0.00000 0.00926 27 2S 0.06345 -0.06450 -0.03724 0.00000 0.00857 28 3PX 0.00494 -0.00124 -0.00158 0.00000 0.00043 29 3PY 0.00285 -0.00158 0.00058 0.00000 -0.00001 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 0.01559 -0.00433 0.00000 0.00000 0.00000 17 2S 0.01516 -0.00309 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 19 3PY -0.00056 0.00028 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00339 -0.00433 -0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 -0.01318 0.00000 0.00000 23 3PX 0.00013 0.00024 0.00025 0.00000 0.00000 24 3PY 0.00019 -0.00014 -0.00032 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00339 -0.00433 0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 0.01318 0.00000 0.00000 28 3PX -0.00013 -0.00024 0.00025 0.00000 0.00000 29 3PY 0.00019 -0.00014 0.00032 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 0.20083 0.19655 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00806 -0.00726 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04507 0.00285 -0.00094 0.00000 22 2S -0.04507 -0.05959 0.00297 0.00015 0.00000 23 3PX 0.00061 0.00162 -0.00006 0.00008 0.00000 24 3PY 0.00294 0.00249 0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04507 -0.00285 -0.00094 0.00000 27 2S -0.04507 -0.05959 -0.00297 0.00015 0.00000 28 3PX -0.00061 -0.00162 -0.00006 -0.00008 0.00000 29 3PY 0.00294 0.00249 -0.00007 -0.00014 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 0.20083 0.19655 23 3PX -0.00698 -0.00629 0.00028 24 3PY 0.00403 0.00363 -0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04507 -0.00224 -0.00199 0.00000 27 2S -0.04507 -0.05959 -0.00135 -0.00265 0.00000 28 3PX 0.00224 0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00199 -0.00265 0.00000 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21022 27 2S 0.20083 0.19655 28 3PX 0.00698 0.00629 0.00028 29 3PY 0.00403 0.00363 0.00012 0.00014 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 2.05022 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33581 4 2PY 0.00000 0.00000 0.00000 0.33581 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15626 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 0.03031 0.00000 0.09258 0.00000 17 2S -0.00421 0.03985 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 19 3PY -0.00013 0.00167 0.00000 0.00216 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03031 0.06944 0.02315 0.00000 22 2S -0.00421 0.03985 0.06511 0.02170 0.00000 23 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 24 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03031 0.06944 0.02315 0.00000 27 2S -0.00421 0.03985 0.06511 0.02170 0.00000 28 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 29 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15730 7 3PX 0.00000 0.03248 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 0.00000 0.03288 0.00000 -0.00094 17 2S 0.04377 0.00000 0.04616 0.00000 -0.00395 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03079 0.02466 0.00822 0.00000 0.00353 22 2S 0.04377 0.03462 0.01154 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03079 0.02466 0.00822 0.00000 0.00353 27 2S 0.04377 0.03462 0.01154 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 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 0.00741 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 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 0.19655 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 22 2S -0.00402 -0.01744 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 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 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 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 0.19655 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 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 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21022 27 2S 0.13221 0.19655 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59336 3 2PX 0.67434 4 2PY 0.67434 5 2PZ 0.00000 6 3S 0.51285 7 3PX 0.21662 8 3PY 0.21662 9 3PZ 0.00000 10 4XX 0.01592 11 4YY 0.01592 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52480 17 2S 0.50057 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52480 22 2S 0.50057 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52480 27 2S 0.50057 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673154 0.410745 0.410745 0.410745 2 H 0.410745 0.671610 -0.025408 -0.025408 3 H 0.410745 -0.025408 0.671610 -0.025408 4 H 0.410745 -0.025408 -0.025408 0.671610 Mulliken charges: 1 1 B 0.094612 2 H -0.031537 3 H -0.031537 4 H -0.031537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513812 2 H -0.171263 3 H -0.171269 4 H -0.171269 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0184 YY= -9.0184 ZZ= -6.9789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6798 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1139 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1139 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5471 YYYY= -22.5471 ZZZZ= -6.6249 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5157 XXZZ= -5.0934 YYZZ= -5.0934 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.423503045401D+00 E-N=-7.541876490925D+01 KE= 2.631670679704D+01 Symmetry A1 KE= 2.486059896813D+01 Symmetry A2 KE= 5.906578597120D-34 Symmetry B1 KE= 1.456107828908D+00 Symmetry B2 KE= 3.771676284609D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771528 10.797591 2 (A1')--O -0.512474 0.904654 3 (E')--O -0.350753 0.728054 4 (E')--O -0.350753 0.728054 5 (A2")--V -0.066069 0.640385 6 (A1')--V 0.168214 0.935303 7 (E')--V 0.179193 0.644818 8 (E')--V 0.179193 0.644818 9 (E')--V 0.381200 1.276423 10 (E')--V 0.381200 1.276423 11 (A2")--V 0.444105 1.575605 12 (A1')--V 0.473947 1.100301 13 (E')--V 0.903109 2.068246 14 (E')--V 0.903109 2.068246 15 (A1')--V 0.912735 2.205734 16 (E")--V 1.170856 1.998366 17 (E")--V 1.170856 1.998366 18 (A1')--V 1.575704 2.550847 19 (E')--V 1.620198 2.662052 20 (E')--V 1.620198 2.662052 21 (A2')--V 2.006188 2.767728 22 (A2")--V 2.211711 2.992048 23 (E")--V 2.391939 3.186299 24 (E")--V 2.391939 3.186299 25 (E')--V 2.551448 3.393254 26 (E')--V 2.551448 3.393254 27 (A1')--V 3.000949 4.298952 28 (E')--V 3.243966 4.544418 29 (E')--V 3.243966 4.544418 30 (A1')--V 3.463017 7.476570 Total kinetic energy from orbitals= 2.631670679704D+01 Exact polarizability: 15.879 0.000 15.879 0.000 0.000 8.187 Approx polarizability: 18.743 0.000 18.743 0.000 0.000 10.596 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 --- -0.2260 -0.1035 -0.0054 48.0278 49.0875 49.0880 Low frequencies --- 1163.7224 1213.6715 1213.6741 Diagonal vibrational polarizability: 0.7197951 0.7196948 1.8376128 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1163.7224 1213.6715 1213.6741 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9998 0.9609 0.9609 IR Inten -- 92.4740 14.0890 14.0926 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 5 6 A1' E' E' Frequencies -- 2579.7408 2712.6660 2712.6672 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9517 4.8877 4.8877 IR Inten -- 0.0000 126.4185 126.4089 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67992 7.67992 15.35985 X 0.74494 0.66714 0.00000 Y -0.66714 0.74494 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.27795 11.27795 5.63898 Rotational constants (GHZ): 234.99464 234.99464 117.49732 Zero-point vibrational energy 69360.3 (Joules/Mol) 16.57752 (Kcal/Mol) Vibrational temperatures: 1674.33 1746.20 1746.20 3711.67 3902.92 (Kelvin) 3902.92 Zero-point correction= 0.026418 (Hartree/Particle) Thermal correction to Energy= 0.029302 Thermal correction to Enthalpy= 0.030246 Thermal correction to Gibbs Free Energy= 0.008866 Sum of electronic and zero-point Energies= -26.588905 Sum of electronic and thermal Energies= -26.586022 Sum of electronic and thermal Enthalpies= -26.585078 Sum of electronic and thermal Free Energies= -26.606458 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.387 6.586 44.999 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.008 Vibrational 16.610 0.625 0.126 Q Log10(Q) Ln(Q) Total Bot 0.835799D-04 -4.077898 -9.389708 Total V=0 0.118438D+09 8.073492 18.589902 Vib (Bot) 0.712337D-12 -12.147315 -27.970226 Vib (V=0) 0.100943D+01 0.004075 0.009384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567866D+02 1.754246 4.039300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000189651 0.000000000 3 1 0.000164242 0.000094825 0.000000000 4 1 -0.000164242 0.000094825 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189651 RMS 0.000094825 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 0.41839 Y1 0.00000 0.41839 Z1 0.00000 0.00000 0.12156 X2 -0.04040 0.00000 0.00000 0.03349 Y2 0.00000 -0.23853 0.00000 0.00000 0.25016 Z2 0.00000 0.00000 -0.04052 0.00000 0.00000 X3 -0.18900 -0.08579 0.00000 0.00345 0.00124 Y3 -0.08579 -0.08993 0.00000 -0.01729 -0.00581 Z3 0.00000 0.00000 -0.04052 0.00000 0.00000 X4 -0.18900 0.08579 0.00000 0.00345 -0.00124 Y4 0.08579 -0.08993 0.00000 0.01729 -0.00581 Z4 0.00000 0.00000 -0.04052 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01357 X3 0.00000 0.19600 Y3 0.00000 0.09382 0.08766 Z3 0.01348 0.00000 0.00000 0.01357 X4 0.00000 -0.01045 0.00927 0.00000 0.19600 Y4 0.00000 -0.00927 0.00808 0.00000 -0.09382 Z4 0.01348 0.00000 0.00000 0.01348 0.00000 Y4 Z4 Y4 0.08766 Z4 0.00000 0.01357 ITU= 0 Eigenvalues --- 0.07549 0.07550 0.13887 0.25382 0.56152 Eigenvalues --- 0.56152 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.10D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25393 -0.00019 0.00000 -0.00075 -0.00075 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.95196 0.00016 0.00000 0.00065 0.00065 -1.95131 Y3 -1.12696 0.00009 0.00000 0.00037 0.00037 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.95196 -0.00016 0.00000 -0.00065 -0.00065 1.95131 Y4 -1.12696 0.00009 0.00000 0.00037 0.00037 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-2.125549D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RB3LYP|6-31G(d,p)|B1H3|AA12116|10- May-2018|0||# freq rb3lyp/6-31g(d,p) geom=connectivity pop=full||BH3 f requency and MOs||0,1|B,0.,0.,0.|H,-0.0000001261,1.192728,0.|H,-1.0329 326848,-0.5963641092,0.|H,1.0329328109,-0.5963638908,0.||Version=EM64W -G09RevD.01|State=1-A1'|HF=-26.6153234|RMSD=1.303e-009|RMSF=9.483e-005 |ZeroPoint=0.026418|Thermal=0.0293017|Dipole=0.,0.,0.|DipoleDeriv=0.53 35639,0.,0.,0.,0.533512,0.,0.,0.,0.4743591,-0.0878165,0.,0.,0.,-0.2678 624,0.,0.,0.,-0.1581088,-0.2228623,-0.0779536,0.,-0.0779457,-0.1328264 ,0.,0.,0.,-0.158117,-0.2228623,0.0779535,0.,0.0779457,-0.1328264,0.,0. ,0.,-0.158117|Polar=15.8791041,0.,15.879197,0.,0.,8.1865632|PG=D03H [O (B1),3C2(H1)]|NImag=0||0.41839289,0.,0.41839275,0.,0.,0.12156014,-0.04 039975,0.00000002,0.,0.03349489,0.00000002,-0.23853204,0.,-0.00000002, 0.25016276,0.,0.,-0.04052262,0.,0.,0.01356881,-0.18899775,-0.08579416, 0.,0.00345177,0.00124463,0.,0.19599577,-0.08579382,-0.08993161,0.,-0.0 1729461,-0.00581470,0.,0.09381995,0.08766188,0.,0.,-0.04052069,0.,0.,0 .01347691,0.,0.,0.01356881,-0.18899779,0.08579413,0.,0.00345176,-0.001 24463,0.,-0.01044793,0.00926962,0.,0.19599581,0.08579380,-0.08993157,0 .,0.01729461,-0.00581469,0.,-0.00926962,0.00808499,0.,-0.09381993,0.08 766184,0.,0.,-0.04052069,0.,0.,0.01347691,0.,0.,0.01347691,0.,0.,0.013 56881||0.,0.,0.,0.,0.00018965,0.,-0.00016424,-0.00009483,0.,0.00016424 ,-0.00009483,0.|||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:17:28 2018.