Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3648. 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 03-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\acc212_bh3_dft_1.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 1/14=-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; 1/14=-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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.6885 0.6393 0. H -0.6885 -0.3961 0.5952 H -0.6885 0.6393 -1.195 H -0.6885 1.6748 0.5952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1943 estimate D2E/DX2 ! ! R2 R(1,3) 1.195 estimate D2E/DX2 ! ! R3 R(1,4) 1.1944 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8925 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2175 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8901 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 -0.688500 0.639300 0.000000 2 1 0 -0.688500 -0.396100 0.595200 3 1 0 -0.688500 0.639300 -1.195000 4 1 0 -0.688500 1.674800 0.595200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194285 0.000000 3 H 1.195000 2.068059 0.000000 4 H 1.194372 2.070900 2.068109 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 0.000575 0.000000 2 1 0 -1.022219 0.618138 0.000000 3 1 0 -0.025972 -1.194143 0.000000 4 1 0 1.048191 0.573129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7032883 233.8534056 117.1387881 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 7.4121687672 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 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 (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6153159242 A.U. after 9 cycles NFock= 9 Conv=0.21D-09 -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 -- -6.77210 -0.51219 -0.35087 -0.35026 Alpha virt. eigenvalues -- -0.06614 0.16742 0.17841 0.17912 0.38133 Alpha virt. eigenvalues -- 0.38155 0.44396 0.47442 0.90166 0.90297 Alpha virt. eigenvalues -- 0.91151 1.17063 1.17113 1.57423 1.61722 Alpha virt. eigenvalues -- 1.61940 2.00623 2.21077 2.38911 2.39116 Alpha virt. eigenvalues -- 2.54712 2.54956 2.99700 3.23905 3.24065 Alpha virt. eigenvalues -- 3.46458 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673755 0.410471 0.410361 0.410462 2 H 0.410471 0.671738 -0.025424 -0.025204 3 H 0.410361 -0.025424 0.672261 -0.025423 4 H 0.410462 -0.025204 -0.025423 0.671759 Mulliken charges: 1 1 B 0.094951 2 H -0.031581 3 H -0.031775 4 H -0.031595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0025 Z= 0.0000 Tot= 0.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0201 YY= -9.0288 ZZ= -6.9852 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6754 YY= -0.6841 ZZ= 1.3595 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0073 YYY= -0.1124 ZZZ= 0.0000 XYY= -0.0076 XXY= 0.1162 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0018 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6089 YYYY= -22.5983 ZZZZ= -6.6358 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5372 XXZZ= -5.1085 YYZZ= -5.1042 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412168767180D+00 E-N=-7.539163770591D+01 KE= 2.631121447784D+01 Symmetry A' KE= 2.631121447784D+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 0.000000000 0.000035425 -0.000600811 2 1 0.000000000 0.000938318 -0.000301647 3 1 0.000000000 -0.000000553 0.001223363 4 1 0.000000000 -0.000973190 -0.000320905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223363 RMS 0.000568650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001223363 RMS 0.000714904 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 0.25087 R2 0.00000 0.25034 R3 0.00000 0.00000 0.25081 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 0.25034 0.25081 Eigenvalues --- 0.25087 RFO step: Lambda=-1.46020944D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289172 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.89D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25687 -0.00096 0.00000 -0.00384 -0.00384 2.25303 R2 2.25822 -0.00122 0.00000 -0.00489 -0.00489 2.25334 R3 2.25704 -0.00100 0.00000 -0.00400 -0.00400 2.25303 A1 2.09252 0.00015 0.00000 0.00097 0.00097 2.09348 A2 2.09819 -0.00031 0.00000 -0.00194 -0.00194 2.09625 A3 2.09248 0.00016 0.00000 0.00097 0.00097 2.09345 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001223 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.004524 0.001800 NO RMS Displacement 0.002892 0.001200 NO Predicted change in Energy=-7.301047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.688500 0.639320 -0.000631 2 1 0 -0.688500 -0.393742 0.594558 3 1 0 -0.688500 0.639316 -1.193045 4 1 0 -0.688500 1.672406 0.594518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192252 0.000000 3 H 1.192414 2.064638 0.000000 4 H 1.192254 2.066147 2.064620 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 0.000260 0.000000 2 1 0 -1.026776 0.606226 0.000000 3 1 0 -0.012482 -1.192089 0.000000 4 1 0 1.039258 0.584565 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.3914652 234.9305173 117.5803827 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 7.4261265118 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\acc212\3rd Year Inorganic Gaussian\acc212_bh3_dft_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 -0.005635 Ang= -0.65 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-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) = -26.6153234155 A.U. after 7 cycles NFock= 7 Conv=0.10D-09 -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 0.000002296 -0.000218664 2 1 0.000000000 0.000030752 0.000100432 3 1 0.000000000 -0.000001187 0.000017011 4 1 0.000000000 -0.000031861 0.000101220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218664 RMS 0.000076596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154697 RMS 0.000072965 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= -7.49D-06 DEPred=-7.30D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-03 DXNew= 5.0454D-01 2.3296D-02 Trust test= 1.03D+00 RLast= 7.77D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25566 R2 0.00284 0.24997 R3 0.00488 0.00282 0.25578 A1 0.00476 0.00630 0.00496 0.15880 A2 -0.00970 -0.01282 -0.01012 0.00243 0.15510 A3 0.00494 0.00653 0.00515 -0.00123 0.00247 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15875 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.14780 0.16000 0.24931 0.25084 Eigenvalues --- 0.26611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.40153872D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02468 -0.02468 Iteration 1 RMS(Cart)= 0.00046155 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25303 0.00002 -0.00009 0.00013 0.00003 2.25306 R2 2.25334 -0.00002 -0.00012 -0.00003 -0.00015 2.25319 R3 2.25303 0.00002 -0.00010 0.00013 0.00003 2.25306 A1 2.09348 0.00008 0.00002 0.00048 0.00050 2.09399 A2 2.09625 -0.00015 -0.00005 -0.00097 -0.00102 2.09523 A3 2.09345 0.00008 0.00002 0.00050 0.00052 2.09397 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-1.205479D-07 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) 1.1924 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9478 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 120.1063 -DE/DX = -0.0002 ! ! A3 A(3,1,4) 119.9459 -DE/DX = 0.0001 ! ! 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 -0.688500 0.639320 -0.000631 2 1 0 -0.688500 -0.393742 0.594558 3 1 0 -0.688500 0.639316 -1.193045 4 1 0 -0.688500 1.672406 0.594518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192252 0.000000 3 H 1.192414 2.064638 0.000000 4 H 1.192254 2.066147 2.064620 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 0.000260 0.000000 2 1 0 -1.026776 0.606226 0.000000 3 1 0 -0.012482 -1.192089 0.000000 4 1 0 1.039258 0.584565 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.3914652 234.9305173 117.5803827 ********************************************************************** 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 -0.35093 -0.35066 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17913 0.17946 0.38110 Alpha virt. eigenvalues -- 0.38119 0.44413 0.47384 0.90299 0.90359 Alpha virt. eigenvalues -- 0.91302 1.17074 1.17097 1.57604 1.62004 Alpha virt. eigenvalues -- 1.62123 2.00618 2.21193 2.39190 2.39281 Alpha virt. eigenvalues -- 2.55153 2.55280 3.00186 3.24446 3.24538 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673007 0.410829 0.410793 0.410828 2 H 0.410829 0.671470 -0.025459 -0.025347 3 H 0.410793 -0.025459 0.671685 -0.025461 4 H 0.410828 -0.025347 -0.025461 0.671472 Mulliken charges: 1 1 B 0.094542 2 H -0.031492 3 H -0.031558 4 H -0.031493 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= 0.0010 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0150 YY= -9.0191 ZZ= -6.9774 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6778 YY= -0.6819 ZZ= 1.3598 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= -0.1127 ZZZ= 0.0000 XYY= -0.0036 XXY= 0.1137 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5369 YYYY= -22.5284 ZZZZ= -6.6223 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5121 XXZZ= -5.0917 YYZZ= -5.0890 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426126511757D+00 E-N=-7.542504145877D+01 KE= 2.631797981779D+01 Symmetry A' KE= 2.631797981779D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|B1H3|ACC212|03-M ar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine scf=conver=9||Title Card Required||0,1|B,-0.6885,0.6393195669,-0 .0006308456|H,-0.6885,-0.3937415878,0.5945575491|H,-0.6885,0.639316236 3,-1.1930449978|H,-0.6885,1.6724057846,0.5945182943||Version=EM64W-G09 RevD.01|State=1-A'|HF=-26.6153234|RMSD=1.012e-010|RMSF=7.660e-005|Dipo le=0.,-0.0000043,0.000399|Quadrupole=1.0109418,-0.5039567,-0.5069851,0 .,0.,-0.0000159|PG=CS [SG(B1H3)]||@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 03 15:24:22 2015.