Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3968. 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 11-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 11th NOV\MS_ BH3_OPT_321G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,40=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=1,70=2,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=1,70=5,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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 Optimisation 631g --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H 0.61277 -1.02566 0. H 0.58154 1.0436 0. H -1.19431 -0.0181 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1948 estimate D2E/DX2 ! ! R2 R(1,3) 1.1947 estimate D2E/DX2 ! ! R3 R(1,4) 1.1944 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0156 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9855 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9988 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 0.000030 0.000000 2 1 0 0.612768 -1.025655 0.000000 3 1 0 0.581543 1.043601 0.000000 4 1 0 -1.194310 -0.018097 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194786 0.000000 3 H 1.194668 2.069492 0.000000 4 H 1.194448 2.068986 2.069023 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000030 0.000000 2 1 0 -0.608507 -1.028189 0.000000 3 1 0 -0.585868 1.041179 0.000000 4 1 0 1.194375 -0.013141 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3190274 234.1717094 117.1226726 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4116585329 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 3.62D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 11th NOV\MS_BH3_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002081 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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. SCF Done: E(RB3LYP) = -26.6153163764 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77212 -0.51218 -0.35058 -0.35055 Alpha virt. eigenvalues -- -0.06615 0.16738 0.17872 0.17876 0.38143 Alpha virt. eigenvalues -- 0.38147 0.44395 0.47444 0.90225 0.90232 Alpha virt. eigenvalues -- 0.91145 1.17087 1.17089 1.57417 1.61802 Alpha virt. eigenvalues -- 1.61843 2.00622 2.21073 2.38999 2.39012 Alpha virt. eigenvalues -- 2.54804 2.54837 2.99683 3.23946 3.23986 Alpha virt. eigenvalues -- 3.46464 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673782 0.410402 0.410415 0.410435 2 H 0.410402 0.671965 -0.025330 -0.025359 3 H 0.410415 -0.025330 0.671924 -0.025353 4 H 0.410435 -0.025359 -0.025353 0.671909 Mulliken charges: 1 1 B 0.094967 2 H -0.031678 3 H -0.031657 4 H -0.031632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0249 YY= -9.0246 ZZ= -6.9855 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6796 ZZ= 1.3595 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1166 YYY= 0.0042 ZZZ= 0.0000 XYY= -0.1151 XXY= -0.0037 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6045 YYYY= -22.6119 ZZZZ= -6.6363 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5361 XXZZ= -5.1061 YYZZ= -5.1077 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.411658532922D+00 E-N=-7.539041820652D+01 KE= 2.631096781473D+01 Symmetry A' KE= 2.631096781473D+01 Symmetry A" KE= 0.000000000000D+00 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 0.000104285 -0.000054687 0.000000000 2 1 -0.000583089 0.001019027 0.000000000 3 1 -0.000533453 -0.000987236 0.000000000 4 1 0.001012257 0.000022896 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019027 RMS 0.000553524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173849 RMS 0.000723418 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 0.25050 R2 0.00000 0.25059 R3 0.00000 0.00000 0.25075 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 0.25050 0.25059 Eigenvalues --- 0.25075 RFO step: Lambda=-1.46212222D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288737 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.48D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25782 -0.00117 0.00000 -0.00469 -0.00469 2.25313 R2 2.25760 -0.00112 0.00000 -0.00448 -0.00448 2.25312 R3 2.25718 -0.00101 0.00000 -0.00404 -0.00404 2.25314 A1 2.09467 -0.00003 0.00000 -0.00017 -0.00017 2.09450 A2 2.09414 0.00002 0.00000 0.00014 0.00014 2.09428 A3 2.09437 0.00001 0.00000 0.00003 0.00003 2.09441 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.004089 0.001800 NO RMS Displacement 0.002887 0.001200 NO Predicted change in Energy=-7.310611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000028 -0.000009 0.000000 2 1 0 0.611630 -1.023502 0.000000 3 1 0 0.580489 1.041452 0.000000 4 1 0 -1.192146 -0.018062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192307 0.000000 3 H 1.192299 2.065189 0.000000 4 H 1.192311 2.065072 2.065141 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000017 0.000000 2 1 0 -1.185244 -0.129563 0.000000 3 1 0 0.480509 1.091204 0.000000 4 1 0 0.704735 -0.961728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1767042 235.1456691 117.5805928 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4261331079 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 11th NOV\MS_BH3_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894398 0.000000 0.000000 0.447271 Ang= 53.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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. SCF Done: E(RB3LYP) = -26.6153235992 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -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 -0.000011365 -0.000008749 0.000000000 2 1 0.000011909 -0.000004516 0.000000000 3 1 0.000008606 0.000008833 0.000000000 4 1 -0.000009150 0.000004433 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011909 RMS 0.000007208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011905 RMS 0.000008303 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= -7.22D-06 DEPred=-7.31D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-03 DXNew= 5.0454D-01 2.2917D-02 Trust test= 9.88D-01 RLast= 7.64D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25124 R2 0.00090 0.25163 R3 0.00068 0.00081 0.25137 A1 -0.00067 -0.00064 -0.00058 0.15997 A2 0.00075 0.00072 0.00065 0.00003 0.15998 A3 -0.00008 -0.00008 -0.00007 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= 1 0 Eigenvalues --- 0.00230 0.15992 0.16000 0.25051 0.25070 Eigenvalues --- 0.25306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.03203699D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99091 0.00909 Iteration 1 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.98D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25313 0.00001 0.00004 0.00000 0.00004 2.25317 R2 2.25312 0.00001 0.00004 0.00001 0.00005 2.25317 R3 2.25314 0.00001 0.00004 0.00000 0.00004 2.25318 A1 2.09450 -0.00001 0.00000 -0.00005 -0.00005 2.09444 A2 2.09428 0.00001 0.00000 0.00006 0.00006 2.09434 A3 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.126960D-09 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) 120.0058 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9935 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0007 -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 0.000028 -0.000009 0.000000 2 1 0 0.611630 -1.023502 0.000000 3 1 0 0.580489 1.041452 0.000000 4 1 0 -1.192146 -0.018062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192307 0.000000 3 H 1.192299 2.065189 0.000000 4 H 1.192311 2.065072 2.065141 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000017 0.000000 2 1 0 -1.185244 -0.129563 0.000000 3 1 0 0.480509 1.091204 0.000000 4 1 0 0.704735 -0.961728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1767042 235.1456691 117.5805928 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17928 0.17931 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90327 0.90331 Alpha virt. eigenvalues -- 0.91302 1.17085 1.17086 1.57604 1.62060 Alpha virt. eigenvalues -- 1.62068 2.00618 2.21193 2.39233 2.39239 Alpha virt. eigenvalues -- 2.55213 2.55221 3.00186 3.24489 3.24495 Alpha virt. eigenvalues -- 3.46265 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673007 0.410817 0.410818 0.410816 2 H 0.410817 0.671543 -0.025418 -0.025427 3 H 0.410818 -0.025418 0.671533 -0.025422 4 H 0.410816 -0.025427 -0.025422 0.671549 Mulliken charges: 1 1 B 0.094542 2 H -0.031514 3 H -0.031511 4 H -0.031516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0170 ZZ= -6.9774 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6798 ZZ= 1.3598 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1075 YYY= 0.0364 ZZZ= 0.0000 XYY= 0.1075 XXY= -0.0364 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5335 YYYY= -22.5337 ZZZZ= -6.6223 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0903 YYZZ= -5.0904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.426133107901D+00 E-N=-7.542505823425D+01 KE= 2.631798359393D+01 Symmetry A' KE= 2.631798359393D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d,p)|B1H3|MS3412|11-N ov-2014|0||# opt rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=connec tivity integral=grid=ultrafine||BH3 Optimisation 631g||0,1|B,0.0000279 278,-0.0000093172,0.|H,0.6116304974,-1.0235021457,0.|H,0.5804889287,1. 0414522196,0.|H,-1.1921463539,-0.0180617567,0.||Version=EM64W-G09RevD. 01|State=1-A'|HF=-26.6153236|RMSD=3.887e-009|RMSF=7.208e-006|Dipole=0. 000021,0.0000161,0.|Quadrupole=-0.5055546,-0.505387,1.0109416,0.000057 2,0.,0.|PG=CS [SG(B1H3)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 11 16:01:05 2014.