Entering Link 1 = C:\G03W\l1.exe PID= 2136. 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 06-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\rks08\mod2\bh3 opt.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.19858 -1.12373 -0.01674 H -0.01858 -1.12373 -0.01674 H -1.78858 -0.10182 -0.01674 H -1.94858 -2.42277 -0.01674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 L(2,1,4,3,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.198579 -1.123731 -0.016738 2 1 0 -0.018579 -1.123731 -0.016738 3 1 0 -1.788579 -0.101821 -0.016738 4 1 0 -1.948579 -2.422769 -0.016738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.500000 2.326457 2.326457 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.040000 2 1 0 0.000000 1.021910 0.630000 3 1 0 0.000000 -1.021910 0.630000 4 1 0 0.000000 0.000000 -1.460000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0914968 170.6299529 99.7435143 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 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 6.9623136188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Harris functional with IExCor= 402 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= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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= 1712256. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4361003660 A.U. after 9 cycles Convg = 0.9396D-08 -V/T = 2.0191 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.75668 -0.51266 -0.36747 -0.32531 Alpha virt. eigenvalues -- -0.07919 0.09569 0.19033 0.19053 0.39215 Alpha virt. eigenvalues -- 0.41947 0.45475 0.65266 1.00256 1.12108 Alpha virt. eigenvalues -- 1.14309 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.878478 0.394029 0.394029 0.368552 2 H 0.394029 0.629149 -0.028424 -0.015675 3 H 0.394029 -0.028424 0.629149 -0.015675 4 H 0.368552 -0.015675 -0.015675 0.669549 Mulliken atomic charges: 1 1 B -0.035088 2 H 0.020920 3 H 0.020920 4 H -0.006752 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 Electronic spatial extent (au): = 37.8086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4037 Tot= 0.4037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5699 YY= -9.4796 ZZ= -9.6827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3408 YY= -0.5688 ZZ= -0.7720 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8416 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5327 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5590 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9603 YYYY= -23.2078 ZZZZ= -29.7513 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3815 XXZZ= -6.7235 YYZZ= -9.0735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.962313618833D+00 E-N=-7.386236334912D+01 KE= 2.594142615403D+01 Symmetry A1 KE= 2.446907589127D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.288527304247D-33 Symmetry B2 KE= 1.472350262754D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.034788844 -0.060256046 0.000000000 2 1 0.006340606 -0.003933240 0.000000000 3 1 -0.006576589 0.003524506 0.000000000 4 1 0.035024827 0.060664780 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.060664780 RMS 0.028663793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070049654 RMS 0.026829204 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 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.11333 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.11333 0.16000 0.16000 0.16000 0.26185 Eigenvalues --- 0.261851000.00000 RFO step: Lambda=-3.38718947D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.06910305 RMS(Int)= 0.03722906 Iteration 2 RMS(Cart)= 0.03227621 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00634 0.00000 0.01345 0.01345 2.24333 R2 2.22988 0.00634 0.00000 0.01345 0.01345 2.24333 R3 2.83459 -0.07005 0.00000 -0.29850 -0.29850 2.53609 A1 2.09440 0.00585 0.00000 0.01892 0.01892 2.11331 A2 2.09440 -0.00292 0.00000 -0.00946 -0.00946 2.08494 A3 2.09440 -0.00292 0.00000 -0.00946 -0.00946 2.08494 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.070050 0.000450 NO RMS Force 0.026829 0.000300 NO Maximum Displacement 0.198948 0.001800 NO RMS Displacement 0.101023 0.001200 NO Predicted change in Energy=-1.610708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.216776 -1.155249 -0.016738 2 1 0 -0.029712 -1.166477 -0.016738 3 1 0 -1.820032 -0.132836 -0.016738 4 1 0 -1.887796 -2.317491 -0.016738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.187117 0.000000 3 H 1.187117 2.067283 0.000000 4 H 1.342041 2.185706 2.185706 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.021803 2 1 0 0.000000 1.033642 0.605611 3 1 0 0.000000 -1.033642 0.605611 4 1 0 0.000000 0.000000 -1.320238 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6723850 202.1545807 108.6015775 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 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 7.1693988304 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) Harris functional with IExCor= 402 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= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 1712256. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4545586694 A.U. after 9 cycles Convg = 0.9807D-08 -V/T = 2.0168 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.024972118 -0.043252977 0.000000000 2 1 0.002945402 -0.000884432 0.000000000 3 1 -0.002238641 0.002108577 0.000000000 4 1 0.024265358 0.042028833 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043252977 RMS 0.020142352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048530716 RMS 0.018420252 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 D2CorX and points 1 2 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26237 R2 0.00052 0.26237 R3 0.00062 0.00062 0.07169 A1 0.00129 0.00129 -0.00483 0.16225 A2 -0.00065 -0.00065 0.00241 -0.00112 0.16056 A3 -0.00065 -0.00065 0.00241 -0.00112 0.00056 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16056 A4 0.00000 0.16000 Eigenvalues --- 0.07130 0.16000 0.16000 0.16370 0.26185 Eigenvalues --- 0.262941000.00000 RFO step: Lambda=-2.52989031D-04. Quartic linear search produced a step of 0.99855. Iteration 1 RMS(Cart)= 0.06235239 RMS(Int)= 0.04142840 Iteration 2 RMS(Cart)= 0.03587383 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24333 0.00295 0.01343 -0.00590 0.00753 2.25085 R2 2.24333 0.00295 0.01343 -0.00590 0.00753 2.25085 R3 2.53609 -0.04853 -0.29807 -0.01154 -0.30961 2.22648 A1 2.11331 0.00128 0.01889 -0.03052 -0.01163 2.10168 A2 2.08494 -0.00064 -0.00945 0.01526 0.00581 2.09075 A3 2.08494 -0.00064 -0.00945 0.01526 0.00581 2.09075 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.048531 0.000450 NO RMS Force 0.018420 0.000300 NO Maximum Displacement 0.194567 0.001800 NO RMS Displacement 0.098163 0.001200 NO Predicted change in Energy=-1.160960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.239250 -1.194176 -0.016738 2 1 0 -0.048158 -1.198516 -0.016738 3 1 0 -1.838556 -0.164830 -0.016738 4 1 0 -1.828352 -2.214530 -0.016738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191101 0.000000 3 H 1.191101 2.067374 0.000000 4 H 1.178203 2.049726 2.049726 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1B1),SGV(H2)] New FWG=C02V [C2(B1H1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000672 2 1 0 0.000000 1.033687 -0.591116 3 1 0 0.000000 -1.033687 -0.591116 4 1 0 0.000000 0.000000 1.178875 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0931137 234.6518832 118.6706582 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 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 7.4607586926 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) Harris functional with IExCor= 402 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= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 1712256. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4621272767 A.U. after 11 cycles Convg = 0.8801D-09 -V/T = 2.0121 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.002822326 0.004888413 0.000000000 2 1 0.001568996 0.000557337 0.000000000 3 1 -0.000301830 0.001637459 0.000000000 4 1 -0.004089493 -0.007083209 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007083209 RMS 0.002948201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008178986 RMS 0.003226614 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 D2CorX and points 2 3 Trust test= 6.52D-01 RLast= 3.10D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26202 R2 0.00018 0.26202 R3 0.00181 0.00181 0.18398 A1 0.00156 0.00156 -0.01294 0.16248 A2 -0.00078 -0.00078 0.00647 -0.00124 0.16062 A3 -0.00078 -0.00078 0.00647 -0.00124 0.00062 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16062 A4 0.00000 0.16000 Eigenvalues --- 0.15492 0.16000 0.16000 0.19265 0.26185 Eigenvalues --- 0.262331000.00000 RFO step: Lambda=-2.87774113D-05. Quartic linear search produced a step of -0.10002. Iteration 1 RMS(Cart)= 0.01182722 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25085 0.00157 -0.00075 0.00676 0.00601 2.25687 R2 2.25085 0.00157 -0.00075 0.00676 0.00601 2.25687 R3 2.22648 0.00818 0.03097 0.00008 0.03104 2.25752 A1 2.10168 -0.00084 0.00116 -0.00453 -0.00337 2.09832 A2 2.09075 0.00042 -0.00058 0.00226 0.00168 2.09243 A3 2.09075 0.00042 -0.00058 0.00226 0.00168 2.09243 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008179 0.000450 NO RMS Force 0.003227 0.000300 NO Maximum Displacement 0.022883 0.001800 NO RMS Displacement 0.011828 0.001200 NO Predicted change in Energy=-1.748813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.238028 -1.192059 -0.016738 2 1 0 -0.043748 -1.194401 -0.016738 3 1 0 -1.837196 -0.158953 -0.016738 4 1 0 -1.835343 -2.226639 -0.016738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194282 0.000000 3 H 1.194282 2.070895 0.000000 4 H 1.194631 2.067687 2.067687 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V Omega: Change in point group or standard orientation. Old FWG=C02V [C2(B1H1),SGV(H2)] New FWG=C02V [C2(H1B1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000551 2 1 0 0.000000 1.035448 0.595663 3 1 0 0.000000 -1.035448 0.595663 4 1 0 0.000000 0.000000 -1.194080 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8232527 233.8545625 117.1689533 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 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 7.4131227518 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 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= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 1712256. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4622634953 A.U. after 11 cycles Convg = 0.8849D-09 -V/T = 2.0129 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000227655 -0.000394310 0.000000000 2 1 -0.000000264 0.000214915 0.000000000 3 1 0.000186254 0.000107228 0.000000000 4 1 0.000041666 0.000072167 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394310 RMS 0.000159851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000323354 RMS 0.000152962 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 D2CorX and points 1 2 3 4 Trust test= 7.79D-01 RLast= 3.24D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25736 R2 -0.00449 0.25736 R3 0.00268 0.00268 0.26472 A1 0.00712 0.00712 -0.00242 0.15866 A2 -0.00356 -0.00356 0.00121 0.00067 0.15967 A3 -0.00356 -0.00356 0.00121 0.00067 -0.00033 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.15967 A4 0.00000 0.16000 Eigenvalues --- 0.15631 0.16000 0.16000 0.25345 0.26185 Eigenvalues --- 0.265841000.00000 RFO step: Lambda=-1.02406349D-06. Quartic linear search produced a step of -0.00360. Iteration 1 RMS(Cart)= 0.00092200 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25687 0.00000 -0.00002 0.00011 0.00009 2.25695 R2 2.25687 0.00000 -0.00002 0.00011 0.00009 2.25695 R3 2.25752 -0.00008 -0.00011 -0.00024 -0.00035 2.25718 A1 2.09832 -0.00032 0.00001 -0.00207 -0.00206 2.09626 A2 2.09243 0.00016 -0.00001 0.00104 0.00103 2.09346 A3 2.09243 0.00016 -0.00001 0.00104 0.00103 2.09346 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-5.138555D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1943 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1943 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1946 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.2247 -DE/DX = -0.0003 ! ! A2 A(2,1,4) 119.8877 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 119.8877 -DE/DX = 0.0002 ! ! A4 L(2,1,4,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.238028 -1.192059 -0.016738 2 1 0 -0.043748 -1.194401 -0.016738 3 1 0 -1.837196 -0.158953 -0.016738 4 1 0 -1.835343 -2.226639 -0.016738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194282 0.000000 3 H 1.194282 2.070895 0.000000 4 H 1.194631 2.067687 2.067687 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000551 2 1 0 0.000000 1.035448 0.595663 3 1 0 0.000000 -1.035448 0.595663 4 1 0 0.000000 0.000000 -1.194080 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8232527 233.8545625 117.1689533 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73050 -0.51764 -0.35710 -0.35651 Alpha virt. eigenvalues -- -0.07458 0.18813 0.18901 0.19192 0.40217 Alpha virt. eigenvalues -- 0.40245 0.46361 0.60783 1.09338 1.14206 Alpha virt. eigenvalues -- 1.14305 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849399 0.401117 0.401117 0.400994 2 H 0.401117 0.627945 -0.023165 -0.023438 3 H 0.401117 -0.023165 0.627945 -0.023438 4 H 0.400994 -0.023438 -0.023438 0.628336 Mulliken atomic charges: 1 1 B -0.052627 2 H 0.017541 3 H 0.017541 4 H 0.017545 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 Electronic spatial extent (au): = 34.5313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0020 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2606 YY= -9.3105 ZZ= -9.3182 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3692 YY= -0.6807 ZZ= -0.6885 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0771 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0013 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0784 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4128 YYYY= -23.5558 ZZZZ= -23.5345 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3504 XXZZ= -5.3445 YYZZ= -7.8506 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413122751790D+00 E-N=-7.496369939736D+01 KE= 2.612401046287D+01 Symmetry A1 KE= 2.468240160195D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.227252427431D-33 Symmetry B2 KE= 1.441608860925D+00 1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|B1H3|PCUSER|06-Feb-2011|0||# opt b3lyp/ 3-21g geom=connectivity||Title Card Required||0,1|B,-1.2380281744,-1.1 920590598,-0.01673752|H,-0.0437482151,-1.1944005932,-0.01673752|H,-1.8 371959817,-0.1589530426,-0.01673752|H,-1.8353434285,-2.2266394284,-0.0 1673752||Version=IA32W-G03RevE.01|State=1-A1|HF=-26.4622635|RMSD=8.849 e-010|RMSF=1.599e-004|Thermal=0.|Dipole=0.0003896,0.0006749,0.|PG=C02V [C2(H1B1),SGV(H2)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 06 13:22:36 2011.