Entering Link 1 = D:\G94W\l1.exe PID= 336. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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. --------------------------------------------------------------- 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 94, Revision E.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ********************************************* Gaussian 94: x86-Win32-G94RevD.5 23-Nov-1996 23-Dec-1997 ********************************************* %chk=two --------------------- #RHF/6-311G** OPT MP2 --------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=4,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=4,6=6,7=101,11=1,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; --- BH3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 X B 1 1. H 2 R3 1 120.3884 H 2 R3 1 120.3884 3 120. 0 H 2 R3 1 120.3884 3 -120. 0 Variables: R3 1.1 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.1 estimate D2E/DX2 ! ! R2 R(3,1) 1.1 estimate D2E/DX2 ! ! R3 R(4,1) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,3) 96.6705 estimate D2E/DX2 ! ! A2 A(2,1,4) 96.6705 estimate D2E/DX2 ! ! A3 A(3,1,4) 96.6705 estimate D2E/DX2 ! ! D1 D(2,4,1,3) -97.552 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 1.000000 2 1 .948878 .000000 1.556445 3 1 -.474439 .821752 1.556445 4 1 -.474439 -.821752 1.556445 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.100000 .000000 3 H 1.100000 1.643504 .000000 4 H 1.100000 1.643504 1.643504 .000000 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .208667 2 1 .000000 .948878 -.347778 3 1 .821752 -.474439 -.347778 4 1 -.821752 -.474439 -.347778 ---------------------------------------------------------- Rotational constants (GHZ): 241.1643179 241.1643179 185.6480381 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.203. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 8.1819964980 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.158E-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 integrals in memory in canonical form, NReq= 696429. SCF Done: E(RHF) = -26.2838892181 A.U. after 10 cycles Convg = .3028E-08 -V/T = 1.9863 S**2 = .0000 Range of M.O.s used for correlation: 2 36 NBasis= 36 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 35 NOA= 3 NOB= 3 NVA= 32 NVB= 32 Fully direct method. JobTyp=1 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = .2545546658E-02 E2= -.6478769368E-02 alpha-beta T2 = .3291121692E-01 E2= -.9032456001E-01 beta-beta T2 = .2545546658E-02 E2= -.6478769368E-02 ANorm= .1018823984E+01 E2 = -.1032820987E+00 EUMP2 = -.26387171316888E+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 678887. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.91E-16 Conv= 1.00E-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000000 .000000000 .056176807 2 1 .082993033 .000000000 -.018725602 3 1 -.041496516 .071874075 -.018725602 4 1 -.041496516 -.071874075 -.018725602 ------------------------------------------------------------------- Cartesian Forces: Max .082993033 RMS .045525916 Internal Forces: Max .084095239 RMS .065581508 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -7.59329 -.75083 -.46738 -.46738 Alpha virt. eigenvalues -- .01578 .18933 .24865 .24865 .32736 Alpha virt. eigenvalues -- .32736 .43007 .62763 .70019 .70019 Alpha virt. eigenvalues -- .87822 .95923 .95923 1.03630 1.33517 Alpha virt. eigenvalues -- 1.33517 1.82946 1.86053 1.86053 1.97097 Alpha virt. eigenvalues -- 2.06270 2.06270 2.34373 2.34373 2.46318 Alpha virt. eigenvalues -- 2.66482 2.94105 2.94105 3.18178 3.18178 Alpha virt. eigenvalues -- 3.18655 15.64689 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.661044 .425043 .425043 .425043 2 H .425043 .700963 -.052365 -.052365 3 H .425043 -.052365 .700963 -.052365 4 H .425043 -.052365 -.052365 .700963 Total atomic charges: 1 1 B .063826 2 H -.021275 3 H -.021275 4 H -.021275 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B .000000 2 H .000000 3 H .000000 4 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 30.5117 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= 1.4490 Tot= 1.4490 Quadrupole moment (Debye-Ang): XX= -9.7196 YY= -9.7196 ZZ= -5.8379 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= -.3351 ZZZ= 1.6731 XYY= .0000 XXY= .3351 XXZ= -.0333 XZZ= .0000 YZZ= .0000 YYZ= -.0333 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -21.5987 YYYY= -21.5987 ZZZZ= -8.4945 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= -.2355 ZZZX= .0000 ZZZY= .0000 XXYY= -7.1996 XXZZ= -4.8705 YYZZ= -4.8705 XXYZ= .2355 YYXZ= .0000 ZZXY= .0000 N-N= 8.181996497994E+00 E-N=-7.702381829328E+01 KE= 2.664981177637E+01 Symmetry A' KE= 2.510453088192E+01 Symmetry A" KE= 1.545280894447E+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 .33682 R2 .00000 .33682 R3 .00000 .00000 .33682 A1 .00000 .00000 .00000 .16000 A2 .00000 .00000 .00000 .00000 .16000 A3 .00000 .00000 .00000 .00000 .00000 D1 .00000 .00000 .00000 .00000 .00000 A3 D1 A3 .16000 D1 .00000 .00632 Eigenvalues --- .08066 .16000 .16000 .33682 .33682 Eigenvalues --- .336821000.00000 RFO step: Lambda=-1.05874119E-01. Linear search not attempted -- first point. Maximum step size ( .300) exceeded in Quadratic search. -- Step size scaled by .467 Iteration 1 RMS(Cart)= .12022946 RMS(Int)= .01210338 Iteration 2 RMS(Cart)= .00707153 RMS(Int)= .00947759 Iteration 3 RMS(Cart)= .00095868 RMS(Int)= .00937676 Iteration 4 RMS(Cart)= .00008215 RMS(Int)= .00935801 Iteration 5 RMS(Cart)= .00001487 RMS(Int)= .00935773 Iteration 6 RMS(Cart)= .00000123 RMS(Int)= .00935797 TrRot= .000000 .000000 -.003319 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07870 .06212 .00000 .06553 .05451 2.13321 R2 2.07870 .06212 .00000 .06553 .05451 2.13321 R3 2.07870 .06212 .00000 .06553 .05451 2.13321 A1 1.68722 .03391 .00000 .10001 .12274 1.80996 A2 1.68722 .08410 .00000 .15302 .12274 1.80996 A3 1.68722 .08410 .00000 .15302 .12274 1.80996 D1 -1.70260 -.05689 .00000 -.14242 -.18384 -1.88644 Item Value Threshold Converged? Maximum Force .084095 .000450 NO RMS Force .065582 .000300 NO Maximum Displacement .143986 .001800 NO RMS Displacement .107534 .001200 NO Predicted change in Energy=-5.223646E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 -.145915 2 1 1.025072 .000000 .326861 3 1 -.512536 .887738 .326861 4 1 -.512536 -.887738 .326861 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.128844 .000000 3 H 1.128844 1.775476 .000000 4 H 1.128844 1.775476 1.775476 .000000 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .177291 2 1 .000000 1.025072 -.295485 3 1 .887738 -.512536 -.295485 4 1 -.887738 -.512536 -.295485 ---------------------------------------------------------- Rotational constants (GHZ): 238.5343036 238.5343036 159.0751442 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.203. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.9258117371 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.066E-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 integrals in memory in canonical form, NReq= 696429. SCF Done: E(RHF) = -26.3260513312 A.U. after 8 cycles Convg = .2544E-08 -V/T = 1.9912 S**2 = .0000 Range of M.O.s used for correlation: 2 36 NBasis= 36 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 35 NOA= 3 NOB= 3 NVA= 32 NVB= 32 Fully direct method. JobTyp=1 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = .2366131478E-02 E2= -.5956405095E-02 alpha-beta T2 = .3262436162E-01 E2= -.8945305226E-01 beta-beta T2 = .2366131478E-02 E2= -.5956405095E-02 ANorm= .1018507057E+01 E2 = -.1013658624E+00 EUMP2 = -.26427417193676E+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 678887. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.62E-16 Conv= 1.00E-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000000 .000000000 .072659624 2 1 .055066397 .000000000 -.024219875 3 1 -.027533199 .047688899 -.024219875 4 1 -.027533199 -.047688899 -.024219875 ------------------------------------------------------------------- Cartesian Forces: Max .072659624 RMS .036669870 Internal Forces: Max .061712328 RMS .048194532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 7.70E+00 RLast= 2.96E-01 DXMaxT set to 4.24E-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 .35104 R2 .01421 .35104 R3 .01421 .01421 .35104 A1 .00081 .00081 .00081 .14992 A2 .01223 .01223 .01223 -.00140 .17008 A3 .01223 .01223 .01223 -.00140 .01008 D1 .00830 .00830 .00830 .00694 .00848 A3 D1 A3 .17008 D1 .00848 .00703 Maximum step size ( .424) exceeded in linear search. -- Step size scaled by .581 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 1.43095. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= .14848997 RMS(Int)= .02380156 Iteration 2 RMS(Cart)= .01393863 RMS(Int)= .02040194 Iteration 3 RMS(Cart)= .00239161 RMS(Int)= .01987740 Iteration 4 RMS(Cart)= .00035178 RMS(Int)= .01977092 Iteration 5 RMS(Cart)= .00008168 RMS(Int)= .01977665 Iteration 6 RMS(Cart)= .00000929 RMS(Int)= .01978004 TrRot= .000000 .000000 -.001553 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13321 .03986 .07800 -.01013 .06118 2.19439 R2 2.13321 .03986 .07800 -.01013 .06118 2.19439 R3 2.13321 .03986 .07800 -.01013 .06118 2.19439 A1 1.80996 .01700 .17564 -.01828 .14636 1.95632 A2 1.80996 .06171 .17564 -.00266 .14636 1.95632 A3 1.80996 .06171 .17564 -.00266 .14636 1.95632 D1 -1.88644 -.05989 -.26306 -.02476 -.33120 -2.21764 Item Value Threshold Converged? Maximum Force .061712 .000450 NO RMS Force .048195 .000300 NO Maximum Displacement .196951 .001800 NO RMS Displacement .137870 .001200 NO Predicted change in Energy=-6.936408E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 -.073069 2 1 1.112205 .000000 .260745 3 1 -.556103 .963198 .260745 4 1 -.556103 -.963198 .260745 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.161220 .000000 3 H 1.161220 1.926396 .000000 4 H 1.161220 1.926396 1.926396 .000000 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .125180 2 1 .000000 1.112205 -.208634 3 1 .963198 -.556103 -.208634 4 1 -.963198 -.556103 -.208634 ---------------------------------------------------------- Rotational constants (GHZ): 236.7846359 236.7846359 135.1266675 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.203. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.6597140628 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.241E-02 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 integrals in memory in canonical form, NReq= 696429. SCF Done: E(RHF) = -26.3667270100 A.U. after 8 cycles Convg = .4251E-08 -V/T = 1.9964 S**2 = .0000 Range of M.O.s used for correlation: 2 36 NBasis= 36 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 35 NOA= 3 NOB= 3 NVA= 32 NVB= 32 Fully direct method. JobTyp=1 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = .2197543559E-02 E2= -.5452545742E-02 alpha-beta T2 = .3229801710E-01 E2= -.8844702766E-01 beta-beta T2 = .2197543559E-02 E2= -.5452545742E-02 ANorm= .1018181273E+01 E2 = -.9935211915E-01 EUMP2 = -.26466079129134E+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 678887. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.55E-16 Conv= 1.00E-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000000 .000000000 .067129402 2 1 .025123206 .000000000 -.022376467 3 1 -.012561603 .021757335 -.022376467 4 1 -.012561603 -.021757335 -.022376467 ------------------------------------------------------------------- Cartesian Forces: Max .067129402 RMS .025661258 Internal Forces: Max .050599509 RMS .027290778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 .33520 R2 -.00162 .33520 R3 -.00162 -.00162 .33520 A1 -.01537 -.01537 -.01537 .13462 A2 .00592 .00592 .00592 -.01152 .17867 A3 .00592 .00592 .00592 -.01152 .01867 D1 -.00736 -.00736 -.00736 -.00417 -.01249 A3 D1 A3 .17867 D1 -.01249 .01109 Maximum step size ( .424) exceeded in linear search. -- Step size scaled by .821 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of .98590. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= .12612462 RMS(Int)= .03399467 Iteration 2 RMS(Cart)= .01285006 RMS(Int)= .03240024 Iteration 3 RMS(Cart)= .00157242 RMS(Int)= .03184307 Iteration 4 RMS(Cart)= .00032570 RMS(Int)= .03180881 Iteration 5 RMS(Cart)= .00004219 RMS(Int)= .03182149 Iteration 6 RMS(Cart)= .00000837 RMS(Int)= .03182237 TrRot= .000000 .000000 -.000621 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19439 .01763 .06032 -.00556 .05058 2.24497 R2 2.19439 .01763 .06032 -.00556 .05058 2.24497 R3 2.19439 .01763 .06032 -.00556 .05058 2.24497 A1 1.95632 .00210 .14429 -.01037 .09457 2.05089 A2 1.95632 .02929 .14429 -.00729 .09457 2.05089 A3 1.95632 .02929 .14429 -.00729 .09457 2.05089 D1 -2.21764 -.05060 -.32653 -.01411 -.38504 -2.60269 Item Value Threshold Converged? Maximum Force .050600 .000450 NO RMS Force .027291 .000300 NO Maximum Displacement .204647 .001800 NO RMS Displacement .116596 .001200 NO Predicted change in Energy=-5.697986E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 -.016885 2 1 1.172789 .000000 .172535 3 1 -.586395 1.015665 .172535 4 1 -.586395 -1.015665 .172535 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.187988 .000000 3 H 1.187988 2.031331 .000000 4 H 1.187988 2.031331 2.031331 .000000 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .071033 2 1 .000000 1.172789 -.118388 3 1 1.015665 -.586395 -.118388 4 1 -1.015665 -.586395 -.118388 ---------------------------------------------------------- Rotational constants (GHZ): 233.4954952 233.4954952 121.5264558 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.203. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4631222884 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.417E-02 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 integrals in memory in canonical form, NReq= 696429. SCF Done: E(RHF) = -26.3883427662 A.U. after 8 cycles Convg = .4430E-08 -V/T = 2.0002 S**2 = .0000 Range of M.O.s used for correlation: 2 36 NBasis= 36 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 35 NOA= 3 NOB= 3 NVA= 32 NVB= 32 Fully direct method. JobTyp=1 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = .2116569085E-02 E2= -.5176707803E-02 alpha-beta T2 = .3227054273E-01 E2= -.8784694642E-01 beta-beta T2 = .2116569085E-02 E2= -.5176707803E-02 ANorm= .1018088248E+01 E2 = -.9820036202E-01 EUMP2 = -.26486543128271E+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 678887. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.74E-16 Conv= 1.00E-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000000 .000000000 .043660634 2 1 .004340555 .000000000 -.014553545 3 1 -.002170277 .003759031 -.014553545 4 1 -.002170277 -.003759031 -.014553545 ------------------------------------------------------------------- Cartesian Forces: Max .043660634 RMS .014714475 Internal Forces: Max .029293251 RMS .011994377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 .31908 R2 -.01774 .31908 R3 -.01774 -.01774 .31908 A1 -.02888 -.02888 -.02888 .12674 A2 -.01129 -.01129 -.01129 -.02740 .16091 A3 -.01129 -.01129 -.01129 -.02740 .00091 D1 -.01606 -.01606 -.01606 -.00140 -.02604 A3 D1 A3 .16091 D1 -.02604 .03587 Eigenvalues --- .05074 .16000 .18009 .28897 .33682 Eigenvalues --- .336821000.00000 RFO step: Lambda=-2.83385481E-03. Quartic linear search produced a step of .89035. Iteration 1 RMS(Cart)= .11798902 RMS(Int)= .04503517 Iteration 2 RMS(Cart)= .01675850 RMS(Int)= .04320587 Iteration 3 RMS(Cart)= .00185182 RMS(Int)= .04249742 Iteration 4 RMS(Cart)= .00043354 RMS(Int)= .04241346 Iteration 5 RMS(Cart)= .00006481 RMS(Int)= .04242676 Iteration 6 RMS(Cart)= .00001035 RMS(Int)= .04242975 Iteration 7 RMS(Cart)= .00000211 RMS(Int)= .04242954 TrRot= .000000 .000000 .000741 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24497 .00196 .04504 -.04306 .01076 2.25573 R2 2.24497 .00196 .04504 -.04306 .01076 2.25573 R3 2.24497 .00196 .04504 -.04306 .01076 2.25573 A1 2.05089 -.00086 .08420 .06533 .04343 2.09432 A2 2.05089 .00827 .08420 -.00072 .04343 2.09432 A3 2.05089 .00827 .08420 -.00072 .04343 2.09432 D1 -2.60269 -.02929 -.34282 -.14087 -.51596 -3.11865 Item Value Threshold Converged? Maximum Force .029293 .000450 NO RMS Force .011994 .000300 NO Maximum Displacement .257260 .001800 NO RMS Displacement .115207 .001200 NO Predicted change in Energy=-6.538675E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .065103 2 1 1.193656 .000000 .073009 3 1 -.596828 1.033736 .073009 4 1 -.596828 -1.033736 .073009 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.193682 .000000 3 H 1.193682 2.067472 .000000 4 H 1.193682 2.067472 2.067472 .000000 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .002965 2 1 .000000 1.193656 -.004941 3 1 1.033736 -.596828 -.004941 4 1 -1.033736 -.596828 -.004941 ---------------------------------------------------------- Rotational constants (GHZ): 234.6133718 234.6133718 117.3147605 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.203. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4175878824 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.405E-02 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 integrals in memory in canonical form, NReq= 696429. SCF Done: E(RHF) = -26.3969441745 A.U. after 7 cycles Convg = .2921E-08 -V/T = 2.0011 S**2 = .0000 Range of M.O.s used for correlation: 2 36 NBasis= 36 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 35 NOA= 3 NOB= 3 NVA= 32 NVB= 32 Fully direct method. JobTyp=1 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = .2082434909E-02 E2= -.5078253443E-02 alpha-beta T2 = .3211250649E-01 E2= -.8753691953E-01 beta-beta T2 = .2082434909E-02 E2= -.5078253443E-02 ANorm= .1017977100E+01 E2 = -.9769342641E-01 EUMP2 = -.26494637600880E+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 678887. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.88E-16 Conv= 1.00E-12. Inverted reduced A of dimension 7 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000000 .000000000 .001880859 2 1 -.001488531 .000000000 -.000626953 3 1 .000744266 -.001289106 -.000626953 4 1 .000744266 .001289106 -.000626953 ------------------------------------------------------------------- Cartesian Forces: Max .001880859 RMS .000973140 Internal Forces: Max .001492651 RMS .001078201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 Trust test= 1.24E+00 RLast= 5.22E-01 DXMaxT set to 6.00E-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 .31352 R2 -.02330 .31352 R3 -.02330 -.02330 .31352 A1 -.03110 -.03110 -.03110 .12614 A2 -.02259 -.02259 -.02259 -.03207 .13802 A3 -.02259 -.02259 -.02259 -.03207 -.02198 D1 -.00755 -.00755 -.00755 .00492 -.01034 A3 D1 A3 .13802 D1 -.01034 .05264 Eigenvalues --- .05092 .16000 .16521 .26919 .33682 Eigenvalues --- .336821000.00000 RFO step: Lambda=-3.15445900E-05. Quartic linear search produced a step of .03957. Iteration 1 RMS(Cart)= .00670512 RMS(Int)= .00110136 Iteration 2 RMS(Cart)= .00004341 RMS(Int)= .00110015 Iteration 3 RMS(Cart)= .00000022 RMS(Int)= .00110014 TrRot= .000000 .000000 .000001 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25573 -.00149 .00043 -.00621 -.00552 2.25021 R2 2.25573 -.00149 .00043 -.00621 -.00552 2.25021 R3 2.25573 -.00149 .00043 -.00621 -.00552 2.25021 A1 2.09432 .00000 .00172 .00113 .00007 2.09439 A2 2.09432 .00001 .00172 -.00051 .00007 2.09439 A3 2.09432 .00001 .00172 -.00051 .00007 2.09439 D1 -3.11865 -.00121 -.02042 -.00558 -.02603 -3.14468 Item Value Threshold Converged? Maximum Force .001493 .000450 NO RMS Force .001078 .000300 NO Maximum Displacement .012711 .001800 NO RMS Displacement .006603 .001200 NO Predicted change in Energy=-2.690532E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .003762 2 1 1.190761 .000000 .002699 3 1 -.595380 1.031229 .002699 4 1 -.595380 -1.031229 .002699 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.190761 .000000 3 H 1.190761 2.062458 .000000 4 H 1.190761 2.062458 2.062458 .000000 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .000398 2 1 .000000 1.190761 -.000664 3 1 -1.031229 -.595380 -.000664 4 1 1.031229 -.595380 -.000664 ---------------------------------------------------------- Rotational constants (GHZ): 235.7715334 235.7715334 117.8859140 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.203. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4357659844 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.390E-02 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (?A) (?A) (?A) Virtual (A1) (?A) (?A) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (A1) (?B) (?B) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 integrals in memory in canonical form, NReq= 696429. Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -26.3969861099 A.U. after 10 cycles Convg = .8583E-08 -V/T = 2.0008 S**2 = .0000 Range of M.O.s used for correlation: 2 36 NBasis= 36 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 35 NOA= 3 NOB= 3 NVA= 32 NVB= 32 Fully direct method. JobTyp=1 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = .2080572129E-02 E2= -.5082274035E-02 alpha-beta T2 = .3204054787E-01 E2= -.8751360517E-01 beta-beta T2 = .2080572129E-02 E2= -.5082274035E-02 ANorm= .1017939926E+01 E2 = -.9767815324E-01 EUMP2 = -.26494664263126E+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 678887. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.88E-16 Conv= 1.00E-12. Inverted reduced A of dimension 7 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000012 .000000000 -.000250579 2 1 -.000083243 .000000000 .000083526 3 1 .000041616 -.000072080 .000083526 4 1 .000041616 .000072080 .000083526 ------------------------------------------------------------------- Cartesian Forces: Max .000250579 RMS .000093320 Internal Forces: Max .000162627 RMS .000082175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 Trust test= 9.91E-01 RLast= 2.77E-02 DXMaxT set to 6.00E-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 .31665 R2 -.02017 .31665 R3 -.02017 -.02017 .31665 A1 -.02221 -.02221 -.02221 .12360 A2 -.00824 -.00824 -.00824 -.03655 .13019 A3 -.00824 -.00824 -.00824 -.03655 -.02981 D1 -.00456 -.00456 -.00456 .01437 .00492 A3 D1 A3 .13019 D1 .00492 .05552 Eigenvalues --- .05483 .16000 .16157 .28009 .33682 Eigenvalues --- .336821000.00000 RFO step: Lambda=-3.96953209E-07. Quartic linear search produced a step of -.04823. Iteration 1 RMS(Cart)= .00064092 RMS(Int)= .00000237 Iteration 2 RMS(Cart)= .00000053 RMS(Int)= .00000230 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25021 -.00008 .00027 -.00053 -.00030 2.24991 R2 2.25021 -.00008 .00027 -.00053 -.00030 2.24991 R3 2.25021 -.00008 .00027 -.00053 -.00030 2.24991 A1 2.09439 .00000 .00000 -.00015 .00000 2.09440 A2 2.09439 .00000 .00000 .00008 .00000 2.09440 A3 2.09439 .00000 .00000 .00008 .00000 2.09440 D1 -3.14468 .00016 .00126 .00163 .00288 -3.14180 Item Value Threshold Converged? Maximum Force .000163 .000450 YES RMS Force .000082 .000300 YES Maximum Displacement .001405 .001800 YES RMS Displacement .000644 .001200 YES Predicted change in Energy=-2.802785E-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.1908 -DE/DX = -0.0001 ! ! R2 R(3,1) 1.1908 -DE/DX = -0.0001 ! ! R3 R(4,1) 1.1908 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 119.9999 -DE/DX = 0. ! ! A2 A(2,1,4) 119.9999 -DE/DX = 0. ! ! A3 A(3,1,4) 119.9999 -DE/DX = 0. ! ! D1 D(2,4,1,3) -180.1771 -DE/DX = 0.0002 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .000398 2 1 1.190761 .000000 -.000664 3 1 -.595380 1.031229 -.000664 4 1 -.595380 -1.031229 -.000664 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.190761 .000000 3 H 1.190761 2.062458 .000000 4 H 1.190761 2.062458 2.062458 .000000 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .000398 2 1 .000000 1.190761 -.000664 3 1 -1.031229 -.595380 -.000664 4 1 1.031229 -.595380 -.000664 ---------------------------------------------------------- Rotational constants (GHZ): 235.7715334 235.7715334 117.8859140 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.203. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4357659844 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -7.61331 -.70470 -.49829 -.49829 Alpha virt. eigenvalues -- .06896 .19918 .24070 .24070 .33153 Alpha virt. eigenvalues -- .33153 .41234 .47561 .70519 .70519 Alpha virt. eigenvalues -- .73294 .97721 .97721 1.24664 1.27415 Alpha virt. eigenvalues -- 1.27415 1.61181 1.80899 2.00072 2.00072 Alpha virt. eigenvalues -- 2.10446 2.10446 2.12058 2.27415 2.27415 Alpha virt. eigenvalues -- 2.44269 2.79334 2.79334 2.99705 3.01925 Alpha virt. eigenvalues -- 3.01925 15.36986 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.611289 .422051 .422051 .422051 2 H .422051 .677344 -.029272 -.029272 3 H .422051 -.029272 .677344 -.029272 4 H .422051 -.029272 -.029272 .677344 Total atomic charges: 1 1 B .122557 2 H -.040852 3 H -.040852 4 H -.040852 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B .000000 2 H .000000 3 H .000000 4 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 34.6280 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= .0027 Tot= .0027 Quadrupole moment (Debye-Ang): XX= -9.5110 YY= -9.5110 ZZ= -7.1225 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= -.0147 ZZZ= .0036 XYY= .0000 XXY= .0147 XXZ= -.0006 XZZ= .0000 YZZ= .0000 YYZ= -.0006 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -24.9485 YYYY= -24.9485 ZZZZ= -7.3319 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= -.0010 ZZZX= .0000 ZZZY= .0000 XXYY= -8.3162 XXZZ= -5.6127 YYZZ= -5.6127 XXYZ= .0010 YYXZ= .0000 ZZXY= .0000 N-N= 7.435765984418E+00 E-N=-7.541294921158E+01 KE= 2.637661702364E+01 Symmetry A' KE= 2.494289737822E+01 Symmetry A" KE= 1.433719645415E+00 Determination of dummy atom variables in z-matrix conversion failed. NNew= 2.14035092E+00 NOld= 2.10293565E+00 Diff= 3.74E-02 1|1|GINC-UNK|FOpt|RMP2-FC|6-311G(d,p)|B1H3|PCUSER|23-Dec-1997|0||#RHF/ 6-311G** OPT MP2||BH3||0,1|B,0.,0.,0.0003984297|H,1.1907606392,0.,-0.0 006640496|H,-0.5953803196,1.0312289634,-0.0006640496|H,-0.5953803196,- 1.0312289634,-0.0006640496||Version=x86-Win32-G94RevD.5|State=1-A1|HF= -26.3969861|MP2=-26.4946643|RMSD=8.583e-009|RMSF=9.332e-005|Dipole=0., 0.,0.0009942|PG=C03V [C3(B1),3SGV(H1)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94