Entering Link 1 = D:\G94W\l1.exe PID= 337. 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=THREE ----------------------- #RHF/6-311G** OPT B3LYP ----------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=4,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1/3(-5); 2/9=110/2; 3/5=4,6=6,7=101,11=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --- 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-06 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 2 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 and R2 integrals in memory in canonical form, NReq= 943885. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.5180191298 A.U. after 10 cycles Convg = .5341E-08 -V/T = 1.9937 S**2 = .0000 ********************************************************************** 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 -- -6.74795 -.55413 -.33086 -.33086 Alpha virt. eigenvalues -- -.13606 .08887 .13575 .13575 .20924 Alpha virt. eigenvalues -- .20924 .27560 .47478 .50653 .50653 Alpha virt. eigenvalues -- .65914 .74621 .74621 .83170 1.11909 Alpha virt. eigenvalues -- 1.11909 1.55193 1.57506 1.57506 1.66829 Alpha virt. eigenvalues -- 1.77671 1.77671 2.03276 2.03276 2.15513 Alpha virt. eigenvalues -- 2.33145 2.60112 2.60112 2.86254 2.86254 Alpha virt. eigenvalues -- 2.86385 14.72992 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.773940 .419128 .419128 .419128 2 H .419128 .672901 -.051235 -.051235 3 H .419128 -.051235 .672901 -.051235 4 H .419128 -.051235 -.051235 .672901 Total atomic charges: 1 1 B -.031324 2 H .010441 3 H .010441 4 H .010441 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): = 30.5330 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= 1.2947 Tot= 1.2947 Quadrupole moment (Debye-Ang): XX= -9.6779 YY= -9.6779 ZZ= -5.9499 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= -.2426 ZZZ= 1.5288 XYY= .0000 XXY= .2426 XXZ= -.1162 XZZ= .0000 YZZ= .0000 YYZ= -.1162 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -21.8941 YYYY= -21.8941 ZZZZ= -8.8122 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= -.2362 ZZZX= .0000 ZZZY= .0000 XXYY= -7.2980 XXZZ= -4.9889 YYZZ= -4.9889 XXYZ= .2362 YYXZ= .0000 ZZXY= .0000 N-N= 8.181996497994E+00 E-N=-7.711593698725E+01 KE= 2.668530796973E+01 Symmetry A' KE= 2.510579171476E+01 Symmetry A" KE= 1.579516254967E+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000000 .000000000 .053987641 2 1 .079360410 .000000000 -.017995880 3 1 -.039680205 .068728131 -.017995880 4 1 -.039680205 -.068728131 -.017995880 ------------------------------------------------------------------- Cartesian Forces: Max .079360410 RMS .043570292 Internal Forces: Max .080526552 RMS .062746410 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=-9.94666605E-02. Linear search not attempted -- first point. Maximum step size ( .300) exceeded in Quadratic search. -- Step size scaled by .475 Iteration 1 RMS(Cart)= .11984800 RMS(Int)= .01210551 Iteration 2 RMS(Cart)= .00708184 RMS(Int)= .00947168 Iteration 3 RMS(Cart)= .00095872 RMS(Int)= .00937013 Iteration 4 RMS(Cart)= .00008251 RMS(Int)= .00935134 Iteration 5 RMS(Cart)= .00001493 RMS(Int)= .00935106 Iteration 6 RMS(Cart)= .00000124 RMS(Int)= .00935131 TrRot= .000000 .000000 -.003249 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07870 .05935 .00000 .06456 .05378 2.13248 R2 2.07870 .05935 .00000 .06456 .05378 2.13248 R3 2.07870 .05935 .00000 .06456 .05378 2.13248 A1 1.68722 .03247 .00000 .10115 .12306 1.81028 A2 1.68722 .08053 .00000 .15276 .12306 1.81028 A3 1.68722 .08053 .00000 .15276 .12306 1.81028 D1 -1.70260 -.05448 .00000 -.14351 -.18440 -1.88700 Item Value Threshold Converged? Maximum Force .080527 .000450 NO RMS Force .062746 .000300 NO Maximum Displacement .143571 .001800 NO RMS Displacement .107428 .001200 NO Predicted change in Energy=-5.203511E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 -.145585 2 1 1.024852 .000000 .326751 3 1 -.512426 .887548 .326751 4 1 -.512426 -.887548 .326751 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.128460 .000000 3 H 1.128460 1.775096 .000000 4 H 1.128460 1.775096 1.775096 .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 .177126 2 1 .000000 1.024852 -.295210 3 1 .887548 -.512426 -.295210 4 1 -.887548 -.512426 -.295210 ---------------------------------------------------------- Rotational constants (GHZ): 238.7224267 238.7224267 159.1433692 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 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.9283974670 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.060E-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 and R2 integrals in memory in canonical form, NReq= 943885. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.5565284915 A.U. after 9 cycles Convg = .3778E-08 -V/T = 1.9983 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000000 .000000000 .069679050 2 1 .052773003 .000000000 -.023226350 3 1 -.026386501 .045702761 -.023226350 4 1 -.026386501 -.045702761 -.023226350 ------------------------------------------------------------------- Cartesian Forces: Max .069679050 RMS .035152678 Internal Forces: Max .059105570 RMS .046178509 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= 7.40E+00 RLast= 2.97E-01 DXMaxT set to 4.24E-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 .34941 R2 .01259 .34941 R3 .01259 .01259 .34941 A1 -.00044 -.00044 -.00044 .14869 A2 .01041 .01041 .01041 -.00299 .16801 A3 .01041 .01041 .01041 -.00299 .00801 D1 .00817 .00817 .00817 .00691 .00842 A3 D1 A3 .16801 D1 .00842 .00704 Maximum step size ( .424) exceeded in linear search. -- Step size scaled by .572 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 1.42926. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= .14815164 RMS(Int)= .02409504 Iteration 2 RMS(Cart)= .01395473 RMS(Int)= .02078273 Iteration 3 RMS(Cart)= .00238938 RMS(Int)= .02025750 Iteration 4 RMS(Cart)= .00035324 RMS(Int)= .02015115 Iteration 5 RMS(Cart)= .00008172 RMS(Int)= .02015706 Iteration 6 RMS(Cart)= .00000934 RMS(Int)= .02016046 TrRot= .000000 .000000 -.001542 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13248 .03821 .07687 -.00975 .06048 2.19296 R2 2.13248 .03821 .07687 -.00975 .06048 2.19296 R3 2.13248 .03821 .07687 -.00975 .06048 2.19296 A1 1.81028 .01626 .17589 -.01770 .14634 1.95662 A2 1.81028 .05911 .17589 -.00277 .14634 1.95662 A3 1.81028 .05911 .17589 -.00277 .14634 1.95662 D1 -1.88700 -.05742 -.26356 -.02404 -.33155 -2.21856 Item Value Threshold Converged? Maximum Force .059106 .000450 NO RMS Force .046179 .000300 NO Maximum Displacement .197175 .001800 NO RMS Displacement .137554 .001200 NO Predicted change in Energy=-6.573034E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 -.072785 2 1 1.111595 .000000 .260430 3 1 -.555798 .962670 .260430 4 1 -.555798 -.962670 .260430 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.160464 .000000 3 H 1.160464 1.925339 .000000 4 H 1.160464 1.925339 1.925339 .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 .124956 2 1 .000000 1.111595 -.208259 3 1 .962670 -.555798 -.208259 4 1 -.962670 -.555798 -.208259 ---------------------------------------------------------- Rotational constants (GHZ): 237.1177514 237.1177514 135.2750075 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 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.6646215969 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.238E-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 and R2 integrals in memory in canonical form, NReq= 943885. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.5936109313 A.U. after 9 cycles Convg = .4762E-08 -V/T = 2.0032 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000000 .000000000 .064594757 2 1 .024251142 .000000000 -.021531586 3 1 -.012125571 .021002105 -.021531586 4 1 -.012125571 -.021002105 -.021531586 ------------------------------------------------------------------- Cartesian Forces: Max .064594757 RMS .024711104 Internal Forces: Max .048704374 RMS .026276448 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 .33447 R2 -.00236 .33447 R3 -.00236 -.00236 .33447 A1 -.01587 -.01587 -.01587 .13397 A2 .00447 .00447 .00447 -.01270 .17626 A3 .00447 .00447 .00447 -.01270 .01626 D1 -.00673 -.00673 -.00673 -.00373 -.01154 A3 D1 A3 .17626 D1 -.01154 .01077 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 .98600. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= .12589242 RMS(Int)= .03429112 Iteration 2 RMS(Cart)= .01284740 RMS(Int)= .03271697 Iteration 3 RMS(Cart)= .00156823 RMS(Int)= .03215980 Iteration 4 RMS(Cart)= .00032580 RMS(Int)= .03212596 Iteration 5 RMS(Cart)= .00004201 RMS(Int)= .03213866 Iteration 6 RMS(Cart)= .00000837 RMS(Int)= .03213953 TrRot= .000000 .000000 -.000624 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19296 .01705 .05963 -.00521 .05023 2.24318 R2 2.19296 .01705 .05963 -.00521 .05023 2.24318 R3 2.19296 .01705 .05963 -.00521 .05023 2.24318 A1 1.95662 .00201 .14429 -.01004 .09444 2.05107 A2 1.95662 .02815 .14429 -.00701 .09444 2.05107 A3 1.95662 .02815 .14429 -.00701 .09444 2.05107 D1 -2.21856 -.04870 -.32691 -.01347 -.38516 -2.60372 Item Value Threshold Converged? Maximum Force .048704 .000450 NO RMS Force .026276 .000300 NO Maximum Displacement .204553 .001800 NO RMS Displacement .116357 .001200 NO Predicted change in Energy=-5.401669E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 -.016711 2 1 1.171917 .000000 .172178 3 1 -.585959 1.014910 .172178 4 1 -.585959 -1.014910 .172178 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.187042 .000000 3 H 1.187042 2.029820 .000000 4 H 1.187042 2.029820 2.029820 .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 .070833 2 1 .000000 1.171917 -.118055 3 1 1.014910 -.585959 -.118055 4 1 -1.014910 -.585959 -.118055 ---------------------------------------------------------- Rotational constants (GHZ): 233.8811695 233.8811695 121.7073916 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 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4690275175 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.412E-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 and R2 integrals in memory in canonical form, NReq= 943885. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.6133143879 A.U. after 8 cycles Convg = .2110E-08 -V/T = 2.0068 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000000 .000000000 .042037156 2 1 .004238660 .000000000 -.014012385 3 1 -.002119330 .003670787 -.014012385 4 1 -.002119330 -.003670787 -.014012385 ------------------------------------------------------------------- Cartesian Forces: Max .042037156 RMS .014171750 Internal Forces: Max .028200021 RMS .011547776 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 .31877 R2 -.01805 .31877 R3 -.01805 -.01805 .31877 A1 -.02879 -.02879 -.02879 .12653 A2 -.01198 -.01198 -.01198 -.02771 .15970 A3 -.01198 -.01198 -.01198 -.02771 -.00030 D1 -.01526 -.01526 -.01526 -.00118 -.02487 A3 D1 A3 .15970 D1 -.02487 .03478 Eigenvalues --- .04938 .16000 .17952 .28731 .33682 Eigenvalues --- .336821000.00000 RFO step: Lambda=-2.57771622E-03. Quartic linear search produced a step of .88439. Iteration 1 RMS(Cart)= .11640433 RMS(Int)= .04413921 Iteration 2 RMS(Cart)= .01627593 RMS(Int)= .04234751 Iteration 3 RMS(Cart)= .00176515 RMS(Int)= .04167509 Iteration 4 RMS(Cart)= .00040993 RMS(Int)= .04159893 Iteration 5 RMS(Cart)= .00005955 RMS(Int)= .04161145 Iteration 6 RMS(Cart)= .00000958 RMS(Int)= .04161409 TrRot= .000000 .000000 .000702 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24318 .00195 .04442 -.04091 .01186 2.25505 R2 2.24318 .00195 .04442 -.04091 .01186 2.25505 R3 2.24318 .00195 .04442 -.04091 .01186 2.25505 A1 2.05107 -.00082 .08352 .06256 .04320 2.09427 A2 2.05107 .00794 .08352 -.00043 .04320 2.09427 A3 2.05107 .00794 .08352 -.00043 .04320 2.09427 D1 -2.60372 -.02820 -.34063 -.13615 -.50822 -3.11194 Item Value Threshold Converged? Maximum Force .028200 .000450 NO RMS Force .011548 .000300 NO Maximum Displacement .253233 .001800 NO RMS Displacement .113635 .001200 NO Predicted change in Energy=-6.176410E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .063172 2 1 1.193277 .000000 .073387 3 1 -.596638 1.033408 .073387 4 1 -.596638 -1.033408 .073387 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.193321 .000000 3 H 1.193321 2.066816 .000000 4 H 1.193321 2.066816 2.066816 .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 .003831 2 1 .000000 1.193277 -.006384 3 1 1.033408 -.596638 -.006384 4 1 -1.033408 -.596638 -.006384 ---------------------------------------------------------- Rotational constants (GHZ): 234.7515696 234.7515696 117.3892805 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 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4198455816 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.403E-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 and R2 integrals in memory in canonical form, NReq= 943885. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.6210732809 A.U. after 8 cycles Convg = .3728E-08 -V/T = 2.0077 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000000 .000000000 .002348369 2 1 -.001705764 .000000000 -.000782790 3 1 .000852882 -.001477235 -.000782790 4 1 .000852882 .001477235 -.000782790 ------------------------------------------------------------------- Cartesian Forces: Max .002348369 RMS .001157656 Internal Forces: Max .001712402 RMS .001256330 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= 1.26E+00 RLast= 5.14E-01 DXMaxT set to 6.00E-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 .31339 R2 -.02343 .31339 R3 -.02343 -.02343 .31339 A1 -.03089 -.03089 -.03089 .12601 A2 -.02275 -.02275 -.02275 -.03200 .13812 A3 -.02275 -.02275 -.02275 -.03200 -.02188 D1 -.00749 -.00749 -.00749 .00472 -.01001 A3 D1 A3 .13812 D1 -.01001 .05071 Eigenvalues --- .04918 .16000 .16514 .26863 .33682 Eigenvalues --- .336821000.00000 RFO step: Lambda=-4.33471520E-05. Quartic linear search produced a step of .05168. Iteration 1 RMS(Cart)= .00830890 RMS(Int)= .00142129 Iteration 2 RMS(Cart)= .00007064 RMS(Int)= .00141892 Iteration 3 RMS(Cart)= .00000043 RMS(Int)= .00141891 TrRot= .000000 .000000 .000001 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25505 -.00171 .00061 -.00726 -.00631 2.24874 R2 2.25505 -.00171 .00061 -.00726 -.00631 2.24874 R3 2.25505 -.00171 .00061 -.00726 -.00631 2.24874 A1 2.09427 .00000 .00223 .00148 .00012 2.09439 A2 2.09427 .00002 .00223 -.00065 .00012 2.09439 A3 2.09427 .00002 .00223 -.00065 .00012 2.09439 D1 -3.11194 -.00150 -.02626 -.00702 -.03334 -3.14529 Item Value Threshold Converged? Maximum Force .001712 .000450 NO RMS Force .001256 .000300 NO Maximum Displacement .016275 .001800 NO RMS Displacement .008189 .001200 NO Predicted change in Energy=-3.960734E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .004782 2 1 1.189983 .000000 .003513 3 1 -.594992 1.030556 .003513 4 1 -.594992 -1.030556 .003513 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.189984 .000000 3 H 1.189984 2.061112 .000000 4 H 1.189984 2.061112 2.061112 .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 .000476 2 1 .000000 1.189983 -.000793 3 1 -1.030556 -.594992 -.000793 4 1 1.030556 -.594992 -.000793 ---------------------------------------------------------- Rotational constants (GHZ): 236.0795383 236.0795383 118.0399796 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 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4406221825 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.386E-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) (E) (E) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?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 and R2 integrals in memory in canonical form, NReq= 943885. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. SCF Done: E(RB+HF-LYP) = -26.6211128808 A.U. after 10 cycles Convg = .3557E-08 -V/T = 2.0073 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000001 .000000000 -.000288820 2 1 -.000160113 .000000000 .000096273 3 1 .000080056 -.000138661 .000096273 4 1 .000080056 .000138661 .000096273 ------------------------------------------------------------------- Cartesian Forces: Max .000288820 RMS .000125210 Internal Forces: Max .000187157 RMS .000126511 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= 1.00E+00 RLast= 3.51E-02 DXMaxT set to 6.00E-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 .31536 R2 -.02146 .31536 R3 -.02146 -.02146 .31536 A1 -.02347 -.02347 -.02347 .12395 A2 -.00999 -.00999 -.00999 -.03597 .13057 A3 -.00999 -.00999 -.00999 -.03597 -.02943 D1 -.00513 -.00513 -.00513 .01363 .00528 A3 D1 A3 .13057 D1 .00528 .05361 Eigenvalues --- .05296 .16000 .16130 .27616 .33682 Eigenvalues --- .336821000.00000 RFO step: Lambda=-7.68178252E-07. Quartic linear search produced a step of -.03750. Iteration 1 RMS(Cart)= .00080218 RMS(Int)= .00000299 Iteration 2 RMS(Cart)= .00000075 RMS(Int)= .00000287 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24874 -.00016 .00024 -.00077 -.00058 2.24816 R2 2.24874 -.00016 .00024 -.00077 -.00058 2.24816 R3 2.24874 -.00016 .00024 -.00077 -.00058 2.24816 A1 2.09439 .00000 .00000 -.00020 .00000 2.09440 A2 2.09439 .00000 .00000 .00010 .00000 2.09440 A3 2.09439 .00000 .00000 .00010 .00000 2.09440 D1 -3.14529 .00019 .00125 .00212 .00337 -3.14192 Item Value Threshold Converged? Maximum Force .000187 .000450 YES RMS Force .000127 .000300 YES Maximum Displacement .001640 .001800 YES RMS Displacement .000811 .001200 YES Predicted change in Energy=-4.743144E-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.19 -DE/DX = -0.0002 ! ! R2 R(3,1) 1.19 -DE/DX = -0.0002 ! ! R3 R(4,1) 1.19 -DE/DX = -0.0002 ! ! 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) -180.2116 -DE/DX = 0.0002 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000000 .000476 2 1 1.189983 .000000 -.000793 3 1 -.594992 1.030556 -.000793 4 1 -.594992 -1.030556 -.000793 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.189984 .000000 3 H 1.189984 2.061112 .000000 4 H 1.189984 2.061112 2.061112 .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 .000476 2 1 .000000 1.189983 -.000793 3 1 -1.030556 -.594992 -.000793 4 1 1.030556 -.594992 -.000793 ---------------------------------------------------------- Rotational constants (GHZ): 236.0795383 236.0795383 118.0399796 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 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions 55 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4406221825 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 -- -6.76442 -.51905 -.35828 -.35828 Alpha virt. eigenvalues -- -.07936 .08912 .12600 .12600 .21247 Alpha virt. eigenvalues -- .21247 .27105 .30318 .50540 .50540 Alpha virt. eigenvalues -- .54045 .76166 .76166 1.03759 1.04562 Alpha virt. eigenvalues -- 1.04562 1.34782 1.52334 1.73432 1.73432 Alpha virt. eigenvalues -- 1.79839 1.79839 1.81563 1.96852 1.96852 Alpha virt. eigenvalues -- 2.11013 2.47013 2.47013 2.67661 2.70295 Alpha virt. eigenvalues -- 2.70295 14.46011 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.703813 .415086 .415086 .415086 2 H .415086 .659770 -.028940 -.028940 3 H .415086 -.028940 .659770 -.028940 4 H .415086 -.028940 -.028940 .659770 Total atomic charges: 1 1 B .050929 2 H -.016976 3 H -.016976 4 H -.016976 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): = 34.5091 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= .0028 Tot= .0028 Quadrupole moment (Debye-Ang): XX= -9.4052 YY= -9.4052 ZZ= -7.2009 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .1153 ZZZ= .0039 XYY= .0000 XXY= -.1153 XXZ= -.0009 XZZ= .0000 YZZ= .0000 YYZ= -.0009 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -24.9749 YYYY= -24.9749 ZZZZ= -7.6314 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= -.0012 ZZZX= .0000 ZZZY= .0000 XXYY= -8.3250 XXZZ= -5.6817 YYZZ= -5.6817 XXYZ= .0012 YYXZ= .0000 ZZXY= .0000 N-N= 7.440622182453E+00 E-N=-7.554452130877E+01 KE= 2.642699795572E+01 Symmetry A' KE= 2.495468164211E+01 Symmetry A" KE= 1.472316313609E+00 Determination of dummy atom variables in z-matrix conversion failed. NNew= 2.14155581E+00 NOld= 2.10430914E+00 Diff= 3.72E-02 1|1|GINC-UNK|FOpt|RB3LYP|6-311G(d,p)|B1H3|PCUSER|23-Dec-1997|0||#RHF/6 -311G** OPT B3LYP||BH3||0,1|B,0.,0.,0.0004757095|H,1.1899832956,0.,-0. 0007928491|H,-0.5949916478,1.0305557641,-0.0007928491|H,-0.5949916478, -1.0305557641,-0.0007928491||Version=x86-Win32-G94RevD.5|State=1-A1|HF =-26.6211129|RMSD=3.557e-009|RMSF=1.252e-004|Dipole=0.,0.,0.0011113|PG =C03V [C3(B1),3SGV(H1)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 4 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94