Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4020. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 21-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\jwy17unoptimisedBH3.chk Default route: MaxDisk=10GB --------------------------------------------------- # freq b3lyp/3-21g 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=5,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00007 0. H 1.10057 0.46502 0. H -0.9533 0.72005 0. H -0.14728 -1.18539 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 0.000065 0.000000 2 1 0 1.100572 0.465015 0.000000 3 1 0 -0.953296 0.720052 0.000000 4 1 0 -0.147277 -1.185392 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194754 0.000000 3 H 1.194636 2.069642 0.000000 4 H 1.194571 2.069051 2.068909 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 0.000065 0.000000 2 1 0 1.099676 0.467131 0.000000 3 1 0 -0.954679 0.718217 0.000000 4 1 0 -0.144997 -1.185673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3394679 234.1361482 117.1188820 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4115385014 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= 15 RedAO= T EigKep= 5.27D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=886929. 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) = -26.4622640488 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0130 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. 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=866289. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.93D-16 6.67D-09 XBig12= 7.92D+00 2.26D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.93D-16 6.67D-09 XBig12= 2.54D-02 7.83D-02. 8 vectors produced by pass 2 Test12= 2.93D-16 6.67D-09 XBig12= 4.93D-05 3.56D-03. 7 vectors produced by pass 3 Test12= 2.93D-16 6.67D-09 XBig12= 4.69D-09 3.11D-05. 3 vectors produced by pass 4 Test12= 2.93D-16 6.67D-09 XBig12= 2.09D-13 3.58D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 42 with 12 vectors. Isotropic polarizability for W= 0.000000 12.69 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73058 -0.51760 -0.35681 -0.35674 Alpha virt. eigenvalues -- -0.07459 0.18847 0.18858 0.19176 0.40231 Alpha virt. eigenvalues -- 0.40234 0.46358 0.60794 1.09317 1.14233 Alpha virt. eigenvalues -- 1.14242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.73058 -0.51760 -0.35681 -0.35674 -0.07459 1 1 B 1S 0.98594 -0.20027 -0.00001 -0.00004 0.00000 2 2S 0.09751 0.24626 0.00001 0.00004 0.00000 3 2PX 0.00000 -0.00005 0.38003 0.06465 0.00000 4 2PY 0.00000 -0.00009 -0.06466 0.38003 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45125 6 3S -0.05566 0.43250 0.00005 0.00013 0.00000 7 3PX 0.00000 -0.00001 0.18525 0.03153 0.00000 8 3PY 0.00001 -0.00004 -0.03151 0.18528 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67766 10 2 H 1S -0.00558 0.15383 0.21782 0.13977 0.00000 11 2S 0.01300 0.10229 0.25446 0.16332 0.00000 12 3 H 1S -0.00559 0.15388 -0.22992 0.11878 0.00000 13 2S 0.01300 0.10232 -0.26860 0.13879 0.00000 14 4 H 1S -0.00559 0.15391 0.01213 -0.25849 0.00000 15 2S 0.01301 0.10232 0.01417 -0.30202 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.18847 0.18858 0.19176 0.40231 0.40234 1 1 B 1S -0.00381 -0.00085 -0.16018 0.00001 0.00001 2 2S 0.00395 0.00089 0.16680 -0.00009 -0.00020 3 2PX 0.03736 0.24600 -0.00212 1.00319 0.24497 4 2PY 0.24590 -0.03733 -0.00560 -0.24497 1.00320 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.06222 0.01368 2.65667 -0.00008 0.00007 7 3PX 0.28935 1.90847 -0.01725 -0.97972 -0.23931 8 3PY 1.90651 -0.28991 -0.04473 0.23906 -0.97928 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06435 -0.10109 -0.09221 0.11034 0.08237 11 2S -0.98280 -1.55355 -1.23868 -0.07166 -0.05366 12 3 H 1S -0.05842 0.10354 -0.09343 -0.12657 0.05432 13 2S -0.89172 1.59328 -1.25770 0.08257 -0.03564 14 4 H 1S 0.11592 -0.00394 -0.09695 0.01618 -0.13683 15 2S 1.78543 -0.05945 -1.31339 -0.01064 0.08956 11 12 13 14 15 V V V V V Eigenvalues -- 0.46358 0.60794 1.09317 1.14233 1.14242 1 1 B 1S 0.00000 0.02246 0.08337 -0.00018 -0.00004 2 2S 0.00000 -1.41132 -0.92369 0.00197 0.00039 3 2PX 0.00000 -0.00015 -0.00042 -0.15058 -0.47581 4 2PY 0.00000 -0.00021 -0.00079 -0.47578 0.15066 5 2PZ 1.11038 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85940 2.50686 -0.00554 -0.00106 7 3PX 0.00000 0.00010 0.00089 0.31758 1.00352 8 3PY 0.00000 -0.00028 0.00145 1.00304 -0.31762 9 3PZ -0.98861 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29654 0.71048 0.73222 0.85595 11 2S 0.00000 -0.12688 -1.26716 -1.09709 -1.28310 12 3 H 1S 0.00000 -0.29652 0.70903 0.37313 -1.06384 13 2S 0.00000 -0.12682 -1.26507 -0.55879 1.59493 14 4 H 1S 0.00000 -0.29645 0.70648 -1.10987 0.20707 15 2S 0.00000 -0.12739 -1.26151 1.66419 -0.31032 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.02436 2 2S 0.09365 0.14030 3 2PX 0.00001 -0.00001 0.29720 4 2PY 0.00001 -0.00001 -0.00001 0.29721 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.28299 0.20216 0.00001 0.00001 0.00000 7 3PX 0.00000 0.00000 0.14488 0.00001 0.00000 8 3PY 0.00002 0.00000 0.00001 0.14490 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07264 0.07469 0.18361 0.07804 0.00000 11 2S -0.01535 0.05294 0.21451 0.09121 0.00000 12 3 H 1S -0.07265 0.07470 -0.15941 0.11998 0.00000 13 2S -0.01535 0.05294 -0.18621 0.14021 0.00000 14 4 H 1S -0.07264 0.07469 -0.02421 -0.19807 0.00000 15 2S -0.01530 0.05290 -0.02829 -0.23141 0.00000 6 7 8 9 10 6 3S 0.38032 7 3PX 0.00001 0.07063 8 3PY 0.00001 0.00001 0.07064 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13374 0.08951 0.03805 0.00000 0.18135 11 2S 0.08710 0.10458 0.04447 0.00000 0.18783 12 3 H 1S 0.13373 -0.07770 0.05849 0.00000 -0.01956 13 2S 0.08707 -0.09077 0.06835 0.00000 -0.04688 14 4 H 1S 0.13370 -0.01181 -0.09657 0.00000 -0.01956 15 2S 0.08698 -0.01379 -0.11282 0.00000 -0.04692 11 12 13 14 15 11 2S 0.20412 12 3 H 1S -0.04688 0.18136 13 2S -0.07009 0.18783 0.20409 14 4 H 1S -0.04692 -0.01956 -0.04692 0.18137 15 2S -0.07017 -0.04692 -0.07018 0.18784 0.20411 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02436 2 2S 0.01712 0.14030 3 2PX 0.00000 0.00000 0.29720 4 2PY 0.00000 0.00000 0.00000 0.29721 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04920 0.15674 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07987 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07988 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00113 0.01643 0.05924 0.01069 0.00000 11 2S -0.00143 0.02464 0.06881 0.01243 0.00000 12 3 H 1S -0.00113 0.01643 0.04467 0.02529 0.00000 13 2S -0.00143 0.02464 0.05186 0.02938 0.00000 14 4 H 1S -0.00113 0.01644 0.00103 0.06894 0.00000 15 2S -0.00143 0.02463 0.00120 0.08006 0.00000 6 7 8 9 10 6 3S 0.38032 7 3PX 0.00000 0.07063 8 3PY 0.00000 0.00000 0.07064 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04048 0.03469 0.00626 0.00000 0.18135 11 2S 0.05806 0.06086 0.01099 0.00000 0.12132 12 3 H 1S 0.04048 0.02615 0.01481 0.00000 -0.00003 13 2S 0.05805 0.04586 0.02598 0.00000 -0.00300 14 4 H 1S 0.04047 0.00060 0.04036 0.00000 -0.00003 15 2S 0.05799 0.00106 0.07080 0.00000 -0.00301 11 12 13 14 15 11 2S 0.20412 12 3 H 1S -0.00300 0.18136 13 2S -0.01727 0.12132 0.20409 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18137 15 2S -0.01730 -0.00301 -0.01730 0.12132 0.20411 Gross orbital populations: 1 1 1 B 1S 1.98462 2 2S 0.43737 3 2PX 0.60387 4 2PY 0.60387 5 2PZ 0.00000 6 3S 0.78339 7 3PX 0.31972 8 3PY 0.31973 9 3PZ 0.00000 10 2 H 1S 0.46327 11 2S 0.51922 12 3 H 1S 0.46330 13 2S 0.51917 14 4 H 1S 0.46334 15 2S 0.51912 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849483 0.401032 0.401039 0.401029 2 H 0.401032 0.628103 -0.023303 -0.023349 3 H 0.401039 -0.023303 0.628093 -0.023357 4 H 0.401029 -0.023349 -0.023357 0.628138 Mulliken charges: 1 1 B -0.052584 2 H 0.017516 3 H 0.017528 4 H 0.017539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.482552 2 H -0.160837 3 H -0.160848 4 H -0.160868 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3146 YY= -9.3157 ZZ= -7.2616 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6840 YY= -0.6851 ZZ= 1.3691 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0276 YYY= -0.0736 ZZZ= 0.0000 XYY= -0.0281 XXY= 0.0731 XXZ= 0.0000 XZZ= -0.0002 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5581 YYYY= -23.5510 ZZZZ= -7.4145 XXXY= -0.0002 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8518 XXZZ= -5.3501 YYZZ= -5.3484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.411538501435D+00 E-N=-7.495994774879D+01 KE= 2.612327106765D+01 Symmetry A' KE= 2.612327106765D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.730577 10.744953 2 O -0.517599 0.875444 3 O -0.356814 0.720595 4 O -0.356741 0.720644 5 V -0.074594 0.626786 6 V 0.188466 0.628543 7 V 0.188578 0.628399 8 V 0.191764 0.968831 9 V 0.402310 1.451768 10 V 0.402340 1.451815 11 V 0.463584 1.621975 12 V 0.607941 1.415592 13 V 1.093174 2.505831 14 V 1.142334 2.500062 15 V 1.142425 2.500320 Total kinetic energy from orbitals= 2.612327106765D+01 Exact polarizability: 14.999 0.000 14.993 0.000 0.000 8.084 Approx polarizability: 17.875 0.000 17.866 0.000 0.000 9.305 ******************************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: Title Card Required Storage needed: 789 in NPA, 970 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99904 -6.64528 2 B 1 S Val( 2S) 0.96697 -0.09739 3 B 1 S Ryd( 3S) 0.00000 0.67711 4 B 1 px Val( 2p) 0.85141 0.09548 5 B 1 px Ryd( 3p) 0.00000 0.37186 6 B 1 py Val( 2p) 0.85143 0.09537 7 B 1 py Ryd( 3p) 0.00000 0.37192 8 B 1 pz Val( 2p) 0.00000 -0.04548 9 B 1 pz Ryd( 3p) 0.00000 0.43447 10 H 2 S Val( 1S) 1.11004 -0.05756 11 H 2 S Ryd( 2S) 0.00032 0.90040 12 H 3 S Val( 1S) 1.11006 -0.05752 13 H 3 S Ryd( 2S) 0.00032 0.90035 14 H 4 S Val( 1S) 1.11009 -0.05748 15 H 4 S Ryd( 2S) 0.00032 0.90034 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33116 1.99904 2.66981 0.00000 4.66884 H 2 -0.11036 0.00000 1.11004 0.00032 1.11036 H 3 -0.11038 0.00000 1.11006 0.00032 1.11038 H 4 -0.11042 0.00000 1.11009 0.00032 1.11042 ======================================================================= * Total * 0.00000 1.99904 6.00000 0.00096 8.00000 Natural Population -------------------------------------------------------- Core 1.99904 ( 99.9518% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99904 ( 99.9879% of 8) Natural Rydberg Basis 0.00096 ( 0.0121% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.70) H 2 1S( 1.11) H 3 1S( 1.11) H 4 1S( 1.11) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99454 0.00546 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99904 ( 99.952% of 2) Valence Lewis 5.99551 ( 99.925% of 6) ================== ============================ Total Lewis 7.99454 ( 99.932% of 8) ----------------------------------------------------- Valence non-Lewis 0.00449 ( 0.056% of 8) Rydberg non-Lewis 0.00096 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00546 ( 0.068% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) B 1 - H 2 ( 44.49%) 0.6670* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 0.7514 0.0000 0.3194 0.0000 0.0000 0.0000 ( 55.51%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99850) BD ( 1) B 1 - H 3 ( 44.49%) 0.6670* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 -0.6523 0.0000 0.4910 0.0000 0.0000 0.0000 ( 55.51%) 0.7451* H 3 s(100.00%) 1.0000 0.0000 3. (1.99850) BD ( 1) B 1 - H 4 ( 44.49%) 0.6670* B 1 s( 33.32%)p 2.00( 66.68%) 0.0000 0.5773 0.0000 -0.0991 0.0000 -0.8105 0.0000 0.0000 0.0000 ( 55.51%) 0.7451* H 4 s(100.00%) 1.0000 0.0000 4. (1.99904) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00032) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00032) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00032) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00150) BD*( 1) B 1 - H 2 ( 55.51%) 0.7451* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 0.7514 0.0000 0.3194 0.0000 0.0000 0.0000 ( 44.49%) -0.6670* H 2 s(100.00%) 1.0000 0.0000 14. (0.00150) BD*( 1) B 1 - H 3 ( 55.51%) 0.7451* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 -0.6523 0.0000 0.4910 0.0000 0.0000 0.0000 ( 44.49%) -0.6670* H 3 s(100.00%) 1.0000 0.0000 15. (0.00150) BD*( 1) B 1 - H 4 ( 55.51%) 0.7451* B 1 s( 33.32%)p 2.00( 66.68%) 0.0000 0.5773 0.0000 -0.0991 0.0000 -0.8105 0.0000 0.0000 0.0000 ( 44.49%) -0.6670* H 4 s(100.00%) 1.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) B 1 / 10. RY*( 1) H 2 1.51 7.55 0.095 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.51 7.55 0.095 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.51 7.55 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99850 -0.43690 2. BD ( 1) B 1 - H 3 1.99850 -0.43693 3. BD ( 1) B 1 - H 4 1.99850 -0.43691 4. CR ( 1) B 1 1.99904 -6.64529 12(v),11(v),10(v) 5. LP*( 1) B 1 0.00000 0.67711 6. RY*( 1) B 1 0.00000 0.37186 7. RY*( 2) B 1 0.00000 0.37192 8. RY*( 3) B 1 0.00000 -0.04548 9. RY*( 4) B 1 0.00000 0.43447 10. RY*( 1) H 2 0.00032 0.90041 11. RY*( 1) H 3 0.00032 0.90037 12. RY*( 1) H 4 0.00032 0.90035 13. BD*( 1) B 1 - H 2 0.00150 0.41040 14. BD*( 1) B 1 - H 3 0.00150 0.41055 15. BD*( 1) B 1 - H 4 0.00150 0.41066 ------------------------------- Total Lewis 7.99454 ( 99.9318%) Valence non-Lewis 0.00449 ( 0.0561%) Rydberg non-Lewis 0.00096 ( 0.0121%) ------------------------------- 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 --- 0.0004 0.0005 0.0006 40.7057 42.0009 47.9484 Low frequencies --- 1146.2825 1204.7702 1204.9353 Diagonal vibrational polarizability: 0.6053994 0.6050020 1.8976695 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 -- 1146.2825 1204.7702 1204.9352 Red. masses -- 1.2531 1.1085 1.1084 Frc consts -- 0.9701 0.9479 0.9482 IR Inten -- 92.6554 12.3937 12.4081 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.04 0.09 0.00 0.09 -0.04 0.00 2 1 0.00 0.00 -0.57 0.26 -0.46 0.00 -0.19 0.59 0.00 3 1 0.00 0.00 -0.57 -0.49 -0.63 0.00 -0.03 -0.16 0.00 4 1 0.00 0.00 -0.57 -0.26 0.11 0.00 -0.76 0.07 0.00 4 5 6 A' A' A' Frequencies -- 2590.7624 2728.7626 2729.4657 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 3.9856 4.9399 4.9424 IR Inten -- 0.0016 103.8461 103.8981 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.02 0.00 -0.02 0.11 0.00 2 1 -0.53 -0.23 0.00 -0.72 -0.31 0.00 -0.18 -0.05 0.00 3 1 0.46 -0.35 0.00 -0.44 0.35 0.00 0.48 -0.34 0.00 4 1 0.07 0.57 0.00 -0.01 -0.23 0.00 -0.10 -0.77 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 -- 7.70140 7.70808 15.40948 X 0.99955 0.02997 0.00000 Y -0.02997 0.99955 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.24651 11.23675 5.62081 Rotational constants (GHZ): 234.33947 234.13615 117.11888 Zero-point vibrational energy 69413.2 (Joules/Mol) 16.59015 (Kcal/Mol) Vibrational temperatures: 1649.24 1733.39 1733.63 3727.52 3926.08 (Kelvin) 3927.09 Zero-point correction= 0.026438 (Hartree/Particle) Thermal correction to Energy= 0.029324 Thermal correction to Enthalpy= 0.030269 Thermal correction to Gibbs Free Energy= 0.007189 Sum of electronic and zero-point Energies= -26.435826 Sum of electronic and thermal Energies= -26.432940 Sum of electronic and thermal Enthalpies= -26.431995 Sum of electronic and thermal Free Energies= -26.455075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.401 6.610 48.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.578 Vibrational 16.624 0.649 0.133 Q Log10(Q) Ln(Q) Total Bot 0.493563D-03 -3.306658 -7.613861 Total V=0 0.714483D+09 8.853992 20.387070 Vib (Bot) 0.697707D-12 -12.156327 -27.990977 Vib (V=0) 0.101000D+01 0.004323 0.009954 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.342372D+03 2.534498 5.835898 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000050084 0.000003638 0.000000000 2 1 -0.000202604 -0.000049562 0.000000000 3 1 0.000137376 -0.000055704 0.000000000 4 1 0.000015144 0.000101628 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202604 RMS 0.000080911 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 0.41886 Y1 -0.00005 0.41899 Z1 0.00000 0.00000 0.11795 X2 -0.20995 -0.07239 0.00000 0.21960 Y2 -0.07238 -0.06923 0.00000 0.07884 0.06637 Z2 0.00000 0.00000 -0.03932 0.00000 0.00000 X3 -0.16723 0.09718 0.00000 -0.01039 0.01183 Y3 0.09717 -0.11205 0.00000 -0.00745 0.00701 Z3 0.00000 0.00000 -0.03931 0.00000 0.00000 X4 -0.04167 -0.02474 0.00000 0.00074 -0.01829 Y4 -0.02473 -0.23771 0.00000 0.00100 -0.00415 Z4 0.00000 0.00000 -0.03932 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01316 X3 0.00000 0.17306 Y3 0.00000 -0.10582 0.11300 Z3 0.01307 0.00000 0.00000 0.01316 X4 0.00000 0.00456 0.01610 0.00000 0.03637 Y4 0.00000 -0.00320 -0.00796 0.00000 0.02693 Z4 0.01309 0.00000 0.00000 0.01308 0.00000 Y4 Z4 Y4 0.24983 Z4 0.00000 0.01315 ITU= 0 Eigenvalues --- 0.07481 0.07483 0.13474 0.25600 0.56505 Eigenvalues --- 0.56531 Angle between quadratic step and forces= 28.41 degrees. ClnCor: largest displacement from symmetrization is 1.44D-13 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.23D-15 for atom 4. TrRot= 0.000002 -0.000058 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 0.00005 0.00000 0.00001 0.00001 0.00001 Y1 0.00012 0.00000 0.00000 -0.00019 -0.00024 -0.00012 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.07978 -0.00020 0.00000 -0.00098 -0.00098 2.07880 Y2 0.87875 -0.00005 0.00000 0.00013 0.00007 0.87882 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.80147 0.00014 0.00000 0.00087 0.00087 -1.80060 Y3 1.36070 -0.00006 0.00000 0.00005 0.00000 1.36070 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -0.27831 0.00002 0.00000 0.00010 0.00010 -0.27821 Y4 -2.24007 0.00010 0.00000 0.00024 0.00018 -2.23989 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000981 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-1.673194D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|3-21G|B1H3|JWY17|21-May -2019|0||# freq b3lyp/3-21g pop=(nbo,full) geom=connectivity||Title Ca rd Required||0,1|B,0.,0.000065,0.|H,1.100572,0.465015,0.|H,-0.953296,0 .720052,0.|H,-0.147277,-1.185392,0.||Version=EM64W-G09RevD.01|State=1- A'|HF=-26.462264|RMSD=6.481e-009|RMSF=8.091e-005|ZeroPoint=0.0264381|T hermal=0.0293244|Dipole=-0.0000372,0.0000438,0.|DipoleDeriv=0.4864371, 0.0000127,0.,-0.0000126,0.4864085,0.,0.,0.,0.4748113,-0.2185389,-0.058 0863,0.,-0.0580206,-0.1056809,0.,0.,0.,-0.1582905,-0.1842547,0.0779133 ,0.,0.0778512,-0.1399745,0.,0.,0.,-0.158315,-0.0836436,-0.0198398,0.,- 0.019818,-0.2407532,0.,0.,0.,-0.1582058|Polar=14.9988967,0.0003595,14. 993448,0.,0.,8.0837347|PG=CS [SG(B1H3)]|NImag=0||0.41885601,-0.0000535 2,0.41899064,0.,0.,0.11794985,-0.20995176,-0.07239353,0.,0.21959572,-0 .07238220,-0.06922788,0.,0.07884218,0.06637114,0.,0.,-0.03931722,0.,0. ,0.01315963,-0.16723020,0.09718305,0.,-0.01038837,0.01183378,0.,0.1730 6336,0.09716804,-0.11204970,0.,-0.00744690,0.00701012,0.,-0.10581787,0 .11299865,0.,0.,-0.03931222,0.,0.,0.01307100,0.,0.,0.01315764,-0.04167 404,-0.02473600,0.,0.00074441,-0.01829377,0.,0.00455522,0.01609673,0., 0.03637441,-0.02473232,-0.23771306,0.,0.00099824,-0.00415337,0.,-0.003 19896,-0.00795907,0.,0.02693303,0.24982550,0.,0.,-0.03932041,0.,0.,0.0 1308659,0.,0.,0.01308359,0.,0.,0.01315023||-0.00005008,-0.00000364,0., 0.00020260,0.00004956,0.,-0.00013738,0.00005570,0.,-0.00001514,-0.0001 0163,0.|||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 15:58:14 2019.