Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Day 3\jg2710_bh3_freq_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- BH3 Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19274 0. H -1.03294 -0.59637 0. H 1.03294 -0.59637 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1927 estimate D2E/DX2 ! ! R2 R(1,3) 1.1927 estimate D2E/DX2 ! ! R3 R(1,4) 1.1927 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 ! ! D1 D(2,1,4,3) 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 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192735 0.000000 3 1 0 -1.032939 -0.596368 0.000000 4 1 0 1.032939 -0.596368 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192735 0.000000 3 H 1.192735 2.065878 0.000000 4 H 1.192735 2.065878 2.065878 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 1 0 0.000000 1.192735 0.000000 3 1 0 1.032939 -0.596368 0.000000 4 1 0 -1.032939 -0.596368 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.9918367 234.9918367 117.4959184 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4234586999 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.20D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=994431. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153234148 A.U. after 8 cycles NFock= 8 Conv=0.89D-09 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77153 -0.51247 -0.35075 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16821 0.17919 0.17919 0.38120 Alpha virt. eigenvalues -- 0.38120 0.44410 0.47395 0.90311 0.90311 Alpha virt. eigenvalues -- 0.91273 1.17086 1.17086 1.57569 1.62019 Alpha virt. eigenvalues -- 1.62019 2.00619 2.21171 2.39193 2.39193 Alpha virt. eigenvalues -- 2.55144 2.55144 3.00093 3.24395 3.24395 Alpha virt. eigenvalues -- 3.46302 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673149 0.410743 0.410743 0.410743 2 H 0.410743 0.671614 -0.025409 -0.025409 3 H 0.410743 -0.025409 0.671614 -0.025409 4 H 0.410743 -0.025409 -0.025409 0.671614 Mulliken charges: 1 1 B 0.094621 2 H -0.031540 3 H -0.031540 4 H -0.031540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0184 YY= -9.0184 ZZ= -6.9789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1139 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1139 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5473 YYYY= -22.5473 ZZZZ= -6.6249 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5158 XXZZ= -5.0934 YYZZ= -5.0934 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.423458699882D+00 E-N=-7.541865864040D+01 KE= 2.631668594891D+01 Symmetry A1 KE= 2.486058611367D+01 Symmetry A2 KE= 5.906428872235D-34 Symmetry B1 KE= 1.456099835243D+00 Symmetry B2 KE= 3.771621536187D-33 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000196020 0.000000000 3 1 0.000169758 0.000098010 0.000000000 4 1 -0.000169758 0.000098010 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196020 RMS 0.000098010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196020 RMS 0.000128325 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25203 R2 0.00000 0.25203 R3 0.00000 0.00000 0.25203 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25203 0.25203 Eigenvalues --- 0.25203 RFO step: Lambda=-4.57365336D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25394 -0.00020 0.00000 -0.00078 -0.00078 2.25316 R2 2.25394 -0.00020 0.00000 -0.00078 -0.00078 2.25316 R3 2.25394 -0.00020 0.00000 -0.00078 -0.00078 2.25316 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000196 0.000015 NO RMS Force 0.000128 0.000010 NO Maximum Displacement 0.000778 0.000060 NO RMS Displacement 0.000509 0.000040 NO Predicted change in Energy=-2.286827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192323 0.000000 3 1 0 -1.032582 -0.596162 0.000000 4 1 0 1.032583 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192324 0.000000 3 H 1.192324 2.065165 0.000000 4 H 1.192324 2.065165 2.065165 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 1 0 0.000000 1.192324 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1540949 235.1540949 117.5770474 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260211482 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Day 3\jg2710_bh3_freq_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=994431. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153236416 A.U. after 6 cycles NFock= 6 Conv=0.53D-10 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000001624 0.000000000 3 1 -0.000001407 -0.000000812 0.000000000 4 1 0.000001407 -0.000000812 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001624 RMS 0.000001063 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.27D-07 DEPred=-2.29D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.35D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25273 R2 0.00070 0.25273 R3 0.00070 0.00070 0.25273 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25203 0.25203 Eigenvalues --- 0.25412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.56348619D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99178 0.00822 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25316 0.00000 0.00001 0.00000 0.00001 2.25317 R2 2.25316 0.00000 0.00001 0.00000 0.00001 2.25317 R3 2.25316 0.00000 0.00001 0.00000 0.00001 2.25317 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000006 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.557037D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192323 0.000000 3 1 0 -1.032582 -0.596162 0.000000 4 1 0 1.032583 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192324 0.000000 3 H 1.192324 2.065165 0.000000 4 H 1.192324 2.065165 2.065165 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 1 0 0.000000 1.192324 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1540949 235.1540949 117.5770474 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57602 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234 Alpha virt. eigenvalues -- 2.55214 2.55214 3.00182 3.24488 3.24488 Alpha virt. eigenvalues -- 3.46267 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673013 0.410814 0.410814 0.410814 2 H 0.410814 0.671545 -0.025422 -0.025422 3 H 0.410814 -0.025422 0.671545 -0.025422 4 H 0.410814 -0.025422 -0.025422 0.671545 Mulliken charges: 1 1 B 0.094546 2 H -0.031515 3 H -0.031515 4 H -0.031515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0171 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5341 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426021148228D+00 E-N=-7.542478964218D+01 KE= 2.631792871557D+01 Symmetry A1 KE= 2.486139649882D+01 Symmetry A2 KE= 5.914660623335D-34 Symmetry B1 KE= 1.456532216743D+00 Symmetry B2 KE= 3.774361638694D-33 1|1| IMPERIAL COLLEGE-CHWS-LAP70|FOpt|RB3LYP|6-31G(d,p)|B1H3|JG2710|14 -Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultraf ine scf=conver=9||BH3 Frequency||0,1|B,0.,-0.000000125,0.|H,-0.0000003 114,1.1923234307,0.|H,-1.0325823331,-0.5961621725,0.|H,1.0325826445,-0 .5961616332,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RM SD=5.342e-011|RMSF=8.121e-007|Dipole=0.,0.,0.|Quadrupole=-0.5054702,-0 .5054702,1.0109403,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 14:29:26 2013.