Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Inorganic Com Lab/Gau-971.inp" -scrdir="/Users/lx1311/Desktop/Inorganic Com Lab/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 995. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 11-Nov-2013 ****************************************** %chk=BH3_D1_opt_6-31g dp.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=20,19=15,26=3/3(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=-5/1,2,3; 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=3/3(-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 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00009 0. H 0.62142 -1.02058 0. H 0.57257 1.04849 0. H -1.19399 -0.02837 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.195 estimate D2E/DX2 ! ! R2 R(1,3) 1.1946 estimate D2E/DX2 ! ! R3 R(1,4) 1.1943 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0249 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.969 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.006 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 0.000093 0.000000 2 1 0 0.621424 -1.020584 0.000000 3 1 0 0.572567 1.048489 0.000000 4 1 0 -1.193992 -0.028368 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194968 0.000000 3 H 1.194557 2.069650 0.000000 4 H 1.194331 2.068871 2.068901 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 0.000093 0.000000 2 1 0 -0.622799 -1.019746 0.000000 3 1 0 -0.571154 1.049259 0.000000 4 1 0 1.193953 -0.029977 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3666970 234.1359953 117.1256447 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 7.4117529219 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=991291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153165114 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.35061 -0.35052 Alpha virt. eigenvalues -- -0.06614 0.16739 0.17869 0.17880 0.38141 Alpha virt. eigenvalues -- 0.38149 0.44396 0.47444 0.90218 0.90239 Alpha virt. eigenvalues -- 0.91147 1.17084 1.17091 1.57419 1.61792 Alpha virt. eigenvalues -- 1.61856 2.00622 2.21074 2.38988 2.39026 Alpha virt. eigenvalues -- 2.54797 2.54850 2.99686 3.23938 3.24002 Alpha virt. eigenvalues -- 3.46463 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673778 0.410383 0.410430 0.410447 2 H 0.410383 0.672013 -0.025320 -0.025368 3 H 0.410430 -0.025320 0.671882 -0.025354 4 H 0.410447 -0.025368 -0.025354 0.671891 Mulliken charges: 1 1 B 0.094961 2 H -0.031708 3 H -0.031637 4 H -0.031615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0006 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0250 YY= -9.0244 ZZ= -6.9854 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6795 ZZ= 1.3595 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1170 YYY= 0.0100 ZZZ= 0.0000 XYY= -0.1146 XXY= -0.0082 XXZ= 0.0000 XZZ= 0.0007 YZZ= 0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6020 YYYY= -22.6134 ZZZZ= -6.6362 XXXY= -0.0017 XXXZ= 0.0000 YYYX= -0.0011 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5360 XXZZ= -5.1056 YYZZ= -5.1080 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 7.411752921856D+00 E-N=-7.539064408275D+01 KE= 2.631101289463D+01 Symmetry A' KE= 2.631101289463D+01 Symmetry A" KE= 4.445940870261D-66 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 0.000161206 -0.000184746 0.000000000 2 1 -0.000618205 0.001091129 0.000000000 3 1 -0.000495750 -0.000949366 0.000000000 4 1 0.000952749 0.000042984 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091129 RMS 0.000554489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253471 RMS 0.000720222 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 0.25036 R2 0.00000 0.25067 R3 0.00000 0.00000 0.25084 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 0.25036 0.25067 Eigenvalues --- 0.25084 RFO step: Lambda=-1.44996857D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287290 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.41D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25816 -0.00125 0.00000 -0.00501 -0.00501 2.25316 R2 2.25739 -0.00107 0.00000 -0.00427 -0.00427 2.25311 R3 2.25696 -0.00095 0.00000 -0.00380 -0.00380 2.25316 A1 2.09483 -0.00004 0.00000 -0.00028 -0.00028 2.09455 A2 2.09385 0.00004 0.00000 0.00028 0.00028 2.09414 A3 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.004258 0.001800 NO RMS Displacement 0.002873 0.001200 NO Predicted change in Energy=-7.249843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000042 -0.000032 0.000000 2 1 0 0.620278 -1.018331 0.000000 3 1 0 0.571622 1.046327 0.000000 4 1 0 -1.191942 -0.028333 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192319 0.000000 3 H 1.192297 2.065231 0.000000 4 H 1.192320 2.065003 2.065201 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 0.000037 0.000000 2 1 0 -1.090693 -0.481642 0.000000 3 1 0 0.128383 1.185401 0.000000 4 1 0 0.962310 -0.703943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1912744 235.1261261 117.5793479 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 7.4260937951 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: "BH3_D1_opt_6-31g dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954371 0.000000 0.000000 0.298625 Ang= 34.75 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=991291. 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) = -26.6153235967 A.U. after 6 cycles NFock= 6 Conv=0.48D-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 -0.000017711 -0.000025553 0.000000000 2 1 0.000017837 0.000000982 0.000000000 3 1 0.000008224 0.000011219 0.000000000 4 1 -0.000008349 0.000013352 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025553 RMS 0.000011997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021999 RMS 0.000012314 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= -7.09D-06 DEPred=-7.25D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-03 DXNew= 5.0454D-01 2.2831D-02 Trust test= 9.77D-01 RLast= 7.61D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25092 R2 0.00104 0.25205 R3 0.00056 0.00091 0.25137 A1 -0.00115 -0.00096 -0.00087 0.15993 A2 0.00190 0.00162 0.00145 0.00009 0.15990 A3 -0.00076 -0.00065 -0.00058 -0.00002 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16001 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.15969 0.16001 0.25031 0.25077 Eigenvalues --- 0.25340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.45762914D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99167 0.00833 Iteration 1 RMS(Cart)= 0.00006722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25316 0.00001 0.00004 -0.00001 0.00003 2.25319 R2 2.25311 0.00001 0.00004 0.00002 0.00005 2.25317 R3 2.25316 0.00001 0.00003 0.00000 0.00003 2.25319 A1 2.09455 -0.00001 0.00000 -0.00008 -0.00008 2.09447 A2 2.09414 0.00002 0.00000 0.00014 0.00014 2.09427 A3 2.09450 -0.00001 0.00000 -0.00005 -0.00005 2.09444 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.904188D-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) 120.0089 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9851 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.006 -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 0.000042 -0.000032 0.000000 2 1 0 0.620278 -1.018331 0.000000 3 1 0 0.571622 1.046327 0.000000 4 1 0 -1.191942 -0.028333 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192319 0.000000 3 H 1.192297 2.065231 0.000000 4 H 1.192320 2.065003 2.065201 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 0.000037 0.000000 2 1 0 -1.090693 -0.481642 0.000000 3 1 0 0.128383 1.185401 0.000000 4 1 0 0.962310 -0.703943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1912744 235.1261261 117.5793479 ********************************************************************** 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 -0.35081 -0.35078 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17927 0.17932 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90325 0.90333 Alpha virt. eigenvalues -- 0.91302 1.17084 1.17087 1.57604 1.62055 Alpha virt. eigenvalues -- 1.62071 2.00618 2.21193 2.39229 2.39242 Alpha virt. eigenvalues -- 2.55207 2.55225 3.00185 3.24484 3.24497 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673009 0.410814 0.410819 0.410815 2 H 0.410814 0.671551 -0.025415 -0.025433 3 H 0.410819 -0.025415 0.671522 -0.025418 4 H 0.410815 -0.025433 -0.025418 0.671553 Mulliken charges: 1 1 B 0.094543 2 H -0.031518 3 H -0.031508 4 H -0.031517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8254 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= -9.0173 YY= -9.0168 ZZ= -6.9774 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6801 YY= -0.6796 ZZ= 1.3598 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0361 YYY= 0.1077 ZZZ= 0.0000 XYY= 0.0361 XXY= -0.1076 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5333 YYYY= -22.5344 ZZZZ= -6.6224 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5111 XXZZ= -5.0902 YYZZ= -5.0906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.426093795070D+00 E-N=-7.542496358833D+01 KE= 2.631796334340D+01 Symmetry A' KE= 2.631796334340D+01 Symmetry A" KE= 0.000000000000D+00 1\1\GINC-DYN1209-168\FOpt\RB3LYP\6-31G(d,p)\B1H3\LX1311\11-Nov-2013\0\ \# opt b3lyp/6-31g(d,p) geom=connectivity\\BH3 optimisation\\0,1\B,0.0 000415351,-0.0000324402,0.\H,0.6202777876,-1.0183309338,0.\H,0.5716219 471,1.0463267782,0.\H,-1.1919422698,-0.0283334042,0.\\Version=EM64M-G0 9RevD.01\State=1-A'\HF=-26.6153236\RMSD=4.782e-09\RMSF=1.200e-05\Dipol e=0.0000328,0.0000486,0.\Quadrupole=-0.5056052,-0.5053372,1.0109423,0. 0001662,0.,0.\PG=CS [SG(B1H3)]\\@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 13.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 11 14:38:38 2013.