Entering Link 1 = C:\G03W\l1.exe PID= 1044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 08-Mar-2010 ****************************************** %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------- # freq lsda/3-21g geom=connectivity pop=(full,nbo) -------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=205/1,2,3; 4//1; 5/5=2,38=5/2; 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; 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 H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.20561 B2 1.20561 B3 1.20561 A1 120.00002 A2 120.00002 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.2056 calculate D2E/DX2 analytically ! ! B2 1.2056 calculate D2E/DX2 analytically ! ! B3 1.2056 calculate D2E/DX2 analytically ! ! A1 120.0 calculate D2E/DX2 analytically ! ! A2 120.0 calculate D2E/DX2 analytically ! ! D1 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 1.205609 3 1 0 1.044088 0.000000 -0.602805 4 1 0 -1.044088 0.000000 -0.602805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.205609 0.000000 3 H 1.205609 2.088176 0.000000 4 H 1.205609 2.088176 2.088176 0.000000 Stoichiometry BH3 Framework group C3H[O(B),SGH(H3)] Deg. of freedom 1 Full point group C3H 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 0.000000 0.000000 2 1 0 0.000000 1.205609 0.000000 3 1 0 1.044088 -0.602805 0.000000 4 1 0 -1.044088 -0.602805 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 229.9999500 229.9999500 114.9999750 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.3441878910 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 13 2 NBsUse= 15 1.00D-06 NBFU= 13 2 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (A') (E') (E') The electronic state of the initial guess is 1-A'. 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. Keep R1 integrals in memory in canonical form, NReq= 1712258. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RS-VWN) = -26.2635780047 A.U. after 10 cycles Convg = 0.1669D-09 -V/T = 2.0102 S**2 = 0.0000 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 807501. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 6 vectors were produced by pass 2. 5 vectors were produced by pass 3. 2 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 6.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 13.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (A') (E') (E') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.41943 -0.47705 -0.32687 -0.32687 Alpha virt. eigenvalues -- -0.13552 0.13673 0.13826 0.13826 0.34333 Alpha virt. eigenvalues -- 0.34333 0.39442 0.55893 1.02894 1.07806 Alpha virt. eigenvalues -- 1.07806 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (E')--O (E')--O (A")--V EIGENVALUES -- -6.41943 -0.47705 -0.32687 -0.32687 -0.13552 1 1 B 1S 0.98433 -0.20590 0.00000 0.00000 0.00000 2 2S 0.10561 0.24036 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.04941 0.38600 0.00000 4 2PY 0.00000 0.00000 0.38600 0.04941 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49663 6 3S -0.05755 0.46469 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02618 0.20451 0.00000 8 3PY 0.00000 0.00000 0.20451 0.02618 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.63634 10 2 H 1S -0.00621 0.14493 0.24499 0.03136 0.00000 11 2S 0.01319 0.09613 0.29299 0.03751 0.00000 12 3 H 1S -0.00621 0.14493 -0.14966 0.19649 0.00000 13 2S 0.01319 0.09613 -0.17898 0.23499 0.00000 14 4 H 1S -0.00621 0.14493 -0.09534 -0.22785 0.00000 15 2S 0.01319 0.09613 -0.11402 -0.27249 0.00000 6 7 8 9 10 (A')--V (E')--V (E')--V (E')--V (E')--V EIGENVALUES -- 0.13673 0.13826 0.13826 0.34333 0.34333 1 1 B 1S -0.16391 0.00000 0.00000 0.00000 0.00000 2 2S 0.18597 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.22436 0.18589 -0.24731 -1.00194 4 2PY 0.00000 0.18589 0.22436 -1.00194 0.24731 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.54383 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -1.42799 1.18314 0.26826 1.08688 8 3PY 0.00000 1.18314 1.42799 1.08688 -0.26826 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.10049 -0.07849 -0.09473 -0.12306 0.03037 11 2S -1.23216 -1.13956 -1.37538 -0.02965 0.00731 12 3 H 1S -0.10049 0.12128 -0.02061 0.03523 -0.12176 13 2S -1.23216 1.76090 -0.29920 0.00849 -0.02933 14 4 H 1S -0.10049 -0.04280 0.11534 0.08784 0.09139 15 2S -1.23216 -0.62134 1.67458 0.02116 0.02202 11 12 13 14 15 (A")--V (A')--V (A')--V (E')--V (E')--V EIGENVALUES -- 0.39442 0.55893 1.02894 1.07806 1.07806 1 1 B 1S 0.00000 0.02585 0.08115 0.00000 0.00000 2 2S 0.00000 -1.42527 -0.90404 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.30661 -0.35124 4 2PY 0.00000 0.00000 0.00000 -0.35124 -0.30661 5 2PZ 1.09084 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.90404 2.48545 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.67987 0.77883 8 3PY 0.00000 0.00000 0.00000 0.77883 0.67987 9 3PZ -1.01570 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29468 0.70845 0.84935 0.74144 11 2S 0.00000 -0.15201 -1.26345 -1.26833 -1.10718 12 3 H 1S 0.00000 -0.29468 0.70845 -1.06678 0.36484 13 2S 0.00000 -0.15201 -1.26345 1.59301 -0.54482 14 4 H 1S 0.00000 -0.29468 0.70845 0.21743 -1.10628 15 2S 0.00000 -0.15201 -1.26345 -0.32468 1.65200 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.02259 2 2S 0.10894 0.13785 3 2PX 0.00000 0.00000 0.30288 4 2PY 0.00000 0.00000 0.00000 0.30288 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.30465 0.21123 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16047 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16047 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07192 0.06836 0.00000 0.19224 0.00000 11 2S -0.01362 0.04900 0.00000 0.22990 0.00000 12 3 H 1S -0.07192 0.06836 0.16648 -0.09612 0.00000 13 2S -0.01362 0.04900 0.19910 -0.11495 0.00000 14 4 H 1S -0.07192 0.06836 -0.16648 -0.09612 0.00000 15 2S -0.01362 0.04900 -0.19910 -0.11495 0.00000 6 7 8 9 10 6 3S 0.43850 7 3PX 0.00000 0.08502 8 3PY 0.00000 0.00000 0.08502 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13541 0.00000 0.10185 0.00000 0.16410 11 2S 0.08782 0.00000 0.12180 0.00000 0.17362 12 3 H 1S 0.13541 0.08820 -0.05093 0.00000 -0.01892 13 2S 0.08782 0.10548 -0.06090 0.00000 -0.04526 14 4 H 1S 0.13541 -0.08820 -0.05092 0.00000 -0.01892 15 2S 0.08782 -0.10549 -0.06090 0.00000 -0.04526 11 12 13 14 15 11 2S 0.19334 12 3 H 1S -0.04526 0.16410 13 2S -0.06842 0.17362 0.19334 14 4 H 1S -0.04526 -0.01892 -0.04526 0.16410 15 2S -0.06842 -0.04526 -0.06842 0.17362 0.19334 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02259 2 2S 0.01992 0.13785 3 2PX 0.00000 0.00000 0.30288 4 2PY 0.00000 0.00000 0.00000 0.30288 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.05296 0.16377 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08846 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08846 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00105 0.01464 0.00000 0.06603 0.00000 11 2S -0.00125 0.02254 0.00000 0.07985 0.00000 12 3 H 1S -0.00105 0.01464 0.04952 0.01651 0.00000 13 2S -0.00125 0.02254 0.05989 0.01996 0.00000 14 4 H 1S -0.00105 0.01464 0.04952 0.01651 0.00000 15 2S -0.00125 0.02254 0.05989 0.01996 0.00000 6 7 8 9 10 6 3S 0.43850 7 3PX 0.00000 0.08502 8 3PY 0.00000 0.00000 0.08502 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04057 0.00000 0.04284 0.00000 0.16410 11 2S 0.05814 0.00000 0.07718 0.00000 0.11214 12 3 H 1S 0.04057 0.03213 0.01071 0.00000 -0.00003 13 2S 0.05814 0.05788 0.01930 0.00000 -0.00278 14 4 H 1S 0.04057 0.03213 0.01071 0.00000 -0.00003 15 2S 0.05814 0.05789 0.01929 0.00000 -0.00278 11 12 13 14 15 11 2S 0.19334 12 3 H 1S -0.00278 0.16410 13 2S -0.01643 0.11214 0.19334 14 4 H 1S -0.00278 -0.00003 -0.00278 0.16410 15 2S -0.01643 -0.00278 -0.01643 0.11214 0.19334 Gross orbital populations: 1 1 1 B 1S 1.98266 2 2S 0.43307 3 2PX 0.61015 4 2PY 0.61015 5 2PZ 0.00000 6 3S 0.84545 7 3PX 0.35351 8 3PY 0.35351 9 3PZ 0.00000 10 2 H 1S 0.43366 11 2S 0.50350 12 3 H 1S 0.43366 13 2S 0.50350 14 4 H 1S 0.43366 15 2S 0.50350 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.990008 0.399501 0.399501 0.399501 2 H 0.399501 0.581713 -0.022025 -0.022025 3 H 0.399501 -0.022025 0.581713 -0.022025 4 H 0.399501 -0.022025 -0.022025 0.581713 Mulliken atomic charges: 1 1 B -0.188510 2 H 0.062837 3 H 0.062837 4 H 0.062837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 0.385160 2 H -0.128389 3 H -0.128387 4 H -0.128387 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B -0.000003 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 34.9019 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= -9.2525 YY= -9.2525 ZZ= -7.4950 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5858 YY= -0.5858 ZZ= 1.1716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3442 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3442 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.8185 YYYY= -23.8185 ZZZZ= -7.8582 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.9395 XXZZ= -5.5536 YYZZ= -5.5536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.344187890971D+00 E-N=-7.471835942906D+01 KE= 2.599953015467D+01 Symmetry A' KE= 2.599953015467D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -6.41943 10.69708 2 (A')--O -0.47705 0.88589 3 (E')--O -0.32687 0.70840 4 (E')--O -0.32687 0.70840 5 (A")--V -0.13552 0.68244 6 (A')--V 0.13673 0.99719 7 (E')--V 0.13826 0.66104 8 (E')--V 0.13826 0.66104 9 (E')--V 0.34333 1.44352 10 (E')--V 0.34333 1.44352 11 (A")--V 0.39442 1.56633 12 (A')--V 0.55893 1.43963 13 (A')--V 1.02894 2.47887 14 (E')--V 1.07806 2.47369 15 (E')--V 1.07806 2.47369 Total kinetic energy from orbitals= 2.599953015467D+01 Exact polarizability: 15.664 0.000 15.664 0.000 0.000 8.770 Approx polarizability: 21.724 0.000 21.724 0.000 0.000 12.340 ******************************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 ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99894 -6.33318 2 B 1 S Val( 2S) 1.00357 -0.13734 3 B 1 S Ryd( 3S) 0.00000 0.63302 4 B 1 px Val( 2p) 0.88328 0.04763 5 B 1 px Ryd( 3p) 0.00000 0.32529 6 B 1 py Val( 2p) 0.88328 0.04763 7 B 1 py Ryd( 3p) 0.00000 0.32529 8 B 1 pz Val( 2p) 0.00000 -0.11860 9 B 1 pz Ryd( 3p) 0.00000 0.37749 10 H 2 S Val( 1S) 1.07662 -0.06515 11 H 2 S Ryd( 2S) 0.00036 0.86026 12 H 3 S Val( 1S) 1.07662 -0.06515 13 H 3 S Ryd( 2S) 0.00036 0.86026 14 H 4 S Val( 1S) 1.07662 -0.06515 15 H 4 S Ryd( 2S) 0.00036 0.86026 WARNING: 1 low occupancy (<1.9990e) core orbital found on B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.23094 1.99894 2.77012 0.00000 4.76906 H 2 -0.07698 0.00000 1.07662 0.00036 1.07698 H 3 -0.07698 0.00000 1.07662 0.00036 1.07698 H 4 -0.07698 0.00000 1.07662 0.00036 1.07698 ======================================================================= * Total * 0.00000 1.99894 5.99999 0.00107 8.00000 Natural Population -------------------------------------------------------- Core 1.99894 ( 99.9472% of 2) Valence 5.99999 ( 99.9998% of 6) Natural Minimal Basis 7.99893 ( 99.9867% of 8) Natural Rydberg Basis 0.00107 ( 0.0133% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 1.00)2p( 1.77) H 2 1S( 1.08) H 3 1S( 1.08) H 4 1S( 1.08) 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 7.99409 0.00591 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on B 1 -------------------------------------------------------- Core 1.99894 ( 99.947% of 2) Valence Lewis 5.99515 ( 99.919% of 6) ================== ============================ Total Lewis 7.99409 ( 99.926% of 8) ----------------------------------------------------- Valence non-Lewis 0.00484 ( 0.061% of 8) Rydberg non-Lewis 0.00107 ( 0.013% of 8) ================== ============================ Total non-Lewis 0.00591 ( 0.074% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99838) BD ( 1) B 1 - H 2 ( 46.16%) 0.6794* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 53.84%) 0.7337* H 2 s(100.00%) 1.0000 -0.0001 2. (1.99838) BD ( 1) B 1 - H 3 ( 46.16%) 0.6794* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 53.84%) 0.7337* H 3 s(100.00%) 1.0000 -0.0001 3. (1.99838) BD ( 1) B 1 - H 4 ( 46.16%) 0.6794* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 53.84%) 0.7337* H 4 s(100.00%) 1.0000 -0.0001 4. (1.99894) 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. (0.00036) RY*( 1) H 2 s(100.00%) 0.0001 1.0000 11. (0.00036) RY*( 1) H 3 s(100.00%) 0.0001 1.0000 12. (0.00036) RY*( 1) H 4 s(100.00%) 0.0001 1.0000 13. (0.00161) BD*( 1) B 1 - H 2 ( 53.84%) 0.7337* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 46.16%) -0.6794* H 2 s(100.00%) 1.0000 -0.0001 14. (0.00161) BD*( 1) B 1 - H 3 ( 53.84%) 0.7337* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 46.16%) -0.6794* H 3 s(100.00%) 1.0000 -0.0001 15. (0.00161) BD*( 1) B 1 - H 4 ( 53.84%) 0.7337* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 46.16%) -0.6794* H 4 s(100.00%) 1.0000 -0.0001 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 1.59 7.19 0.095 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.59 7.19 0.095 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.59 7.19 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 1.99838 -0.40373 2. BD ( 1) B 1 - H 3 1.99838 -0.40373 3. BD ( 1) B 1 - H 4 1.99838 -0.40373 4. CR ( 1) B 1 1.99894 -6.33321 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.63302 6. RY*( 1) B 1 0.00000 0.32529 7. RY*( 2) B 1 0.00000 0.32529 8. RY*( 3) B 1 0.00000 -0.11860 9. RY*( 4) B 1 0.00000 0.37749 10. RY*( 1) H 2 0.00036 0.86030 11. RY*( 1) H 3 0.00036 0.86030 12. RY*( 1) H 4 0.00036 0.86030 13. BD*( 1) B 1 - H 2 0.00161 0.32453 14. BD*( 1) B 1 - H 3 0.00161 0.32453 15. BD*( 1) B 1 - H 4 0.00161 0.32453 ------------------------------- Total Lewis 7.99409 ( 99.9261%) Valence non-Lewis 0.00484 ( 0.0605%) Rydberg non-Lewis 0.00107 ( 0.0133%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFCou, ICntrl= 10527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0. Full mass-weighted force constant matrix: Low frequencies --- -0.0384 -0.0052 -0.0019 12.4525 12.4525 13.7586 Low frequencies --- 1088.3526 1138.9763 1138.9778 Diagonal vibrational polarizability: 0.3693730 0.3693577 1.4752286 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" E' E' Frequencies -- 1088.3526 1138.9763 1138.9778 Red. masses -- 1.2531 1.1082 1.1082 Frc consts -- 0.8745 0.8470 0.8471 IR Inten -- 64.9330 5.0423 5.0433 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 -0.38 -0.59 0.00 0.14 0.38 0.00 4 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.14 -0.38 0.00 4 5 6 A' E' E' Frequencies -- 2519.1159 2677.7798 2677.7813 Red. masses -- 1.0078 1.1262 1.1262 Frc consts -- 3.7682 4.7580 4.7581 IR Inten -- 0.0000 70.5447 70.5433 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.11 0.00 0.11 0.00 0.00 2 1 0.00 0.58 0.00 0.00 -0.81 0.00 0.02 0.00 0.00 3 1 0.50 -0.29 0.00 0.36 -0.19 0.00 -0.60 0.36 0.00 4 1 -0.50 -0.29 0.00 -0.36 -0.19 0.00 -0.60 -0.36 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 -- 7.84670 7.84670 15.69341 X -0.38268 0.92388 0.00000 Y 0.92388 0.38268 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 11.03824 11.03824 5.51912 Rotational constants (GHZ): 229.99995 229.99995 114.99998 Zero-point vibrational energy 67236.0 (Joules/Mol) 16.06979 (Kcal/Mol) Vibrational temperatures: 1565.89 1638.73 1638.73 3624.44 3852.72 (Kelvin) 3852.73 Zero-point correction= 0.025609 (Hartree/Particle) Thermal correction to Energy= 0.028510 Thermal correction to Enthalpy= 0.029455 Thermal correction to Gibbs Free Energy= 0.007368 Sum of electronic and zero-point Energies= -26.237969 Sum of electronic and thermal Energies= -26.235068 Sum of electronic and thermal Enthalpies= -26.234123 Sum of electronic and thermal Free Energies= -26.256210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.891 6.751 46.486 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 12.449 Vibrational 16.113 0.790 0.172 Q Log10(Q) Ln(Q) Total Bot 0.408385D-03 -3.388930 -7.803300 Total V=0 0.245639D+09 8.390296 19.319372 Vib (Bot) 0.168511D-11 -11.773372 -27.109190 Vib (V=0) 0.101357D+01 0.005855 0.013481 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.117293D+03 2.069271 4.764672 ***** 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 -0.000000210 0.000000000 -0.000003302 3 1 -0.000002755 0.000000000 0.000001833 4 1 0.000002965 0.000000000 0.000001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001654 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 H 1 -0.000003( 1) 3 H 1 -0.000003( 2) 2 0.000000( 4) 4 H 1 -0.000003( 3) 2 0.000000( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000003302 RMS 0.000002351 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: B1 B2 B3 A1 A2 B1 0.24209 B2 -0.00003 0.24209 B3 -0.00003 -0.00003 0.24209 A1 0.01311 0.00006 -0.01312 0.15315 A2 0.01312 -0.01311 -0.00006 0.07656 0.15315 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.04600 Eigenvalues --- 0.04600 0.07556 0.21236 0.24203 0.24315 Eigenvalues --- 0.25946 Angle between quadratic step and forces= 13.92 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.27827 0.00000 0.00000 -0.00001 -0.00001 2.27826 B2 2.27827 0.00000 0.00000 -0.00001 -0.00001 2.27826 B3 2.27827 0.00000 0.00000 -0.00001 -0.00001 2.27826 A1 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A2 2.09440 0.00000 0.00000 0.00001 0.00001 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.057999D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.2056 -DE/DX = 0.0 ! ! B2 1.2056 -DE/DX = 0.0 ! ! B3 1.2056 -DE/DX = 0.0 ! ! A1 120.0 -DE/DX = 0.0 ! ! A2 120.0 -DE/DX = 0.0 ! ! D1 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RSVWN|3-21G|B1H3|PCUSER|08-Mar-2010|1||# freq lsda/3 -21g geom=connectivity pop=(full,nbo)||Title Card Required||0,1|B|H,1, B1|H,1,B2,2,A1|H,1,B3,2,A2,3,D1,0||B1=1.205609|B2=1.20560923|B3=1.2056 0923|A1=120.00002108|A2=120.00002108|D1=180.||Version=IA32W-G03RevE.01 |State=1-A'|HF=-26.263578|RMSD=1.669e-010|RMSF=1.654e-006|ZeroPoint=0. 0256088|Thermal=0.0285104|Dipole=0.,0.,0.|DipoleDeriv=0.3790024,0.,-0. 0000025,0.,0.3974829,0.,0.0000025,0.,0.3789945,-0.0508141,0.,-0.000001 9,0.,-0.1324943,0.,-0.0000035,0.,-0.2018584,-0.1640934,0.,0.0654076,0. ,-0.1324943,0.,0.0654014,0.,-0.088574,-0.1640981,0.,-0.0654032,0.,-0.1 324943,0.,-0.0654004,0.,-0.0885693|Polar=15.6635669,0.,8.770325,0.,0., 15.6644788|PG=C03H [O(B1),SGH(H3)]|NImag=0||0.39964785,0.,0.10632942,0 .,0.,0.39964311,-0.03428468,0.,-0.00002590,0.02950642,0.,-0.03544312,0 .,0.,0.01181832,-0.00002590,0.,-0.23214508,0.00002446,0.,0.24208882,-0 .18265835,0.,0.08568923,0.00238769,0.,-0.00290245,0.18892204,0.,-0.035 44314,0.,0.,0.01181240,0.,0.,0.01181832,0.08568955,0.,-0.08377183,0.01 565283,0.,-0.00497043,-0.09206311,0.,0.08267320,-0.18270321,0.,-0.0856 6334,0.00239018,0.,0.00290389,-0.00865198,0.,-0.00927908,0.18896441,0. ,-0.03544314,0.,0.,0.01181240,0.,0.,0.01181240,0.,0.,0.01181832,-0.085 66365,0.,-0.08372697,-0.01565140,0.,-0.00497291,0.00927621,0.,0.006069 24,0.09203865,0.,0.08263083||0.,0.,0.,0.00000021,0.,0.00000330,0.00000 275,0.,-0.00000183,-0.00000296,0.,-0.00000147|||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 08 13:42:57 2010.