Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5036. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 20-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\jun_new_bh3nh3_opt_sym.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafi ne ---------------------------------------------------------------------- 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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 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=2,38=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=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17113 -1.24159 H -1.01423 -0.58557 -1.24159 H 1.01423 -0.58557 -1.24159 H 0. -0.95077 1.096 H 0.82339 0.47538 1.096 H -0.82339 0.47538 1.096 B 0. 0. -0.93604 N 0. 0. 0.731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2103 estimate D2E/DX2 ! ! R2 R(2,7) 1.2103 estimate D2E/DX2 ! ! R3 R(3,7) 1.2103 estimate D2E/DX2 ! ! R4 R(4,8) 1.0184 estimate D2E/DX2 ! ! R5 R(5,8) 1.0184 estimate D2E/DX2 ! ! R6 R(6,8) 1.0184 estimate D2E/DX2 ! ! R7 R(7,8) 1.667 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.854 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.854 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.6223 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.854 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.6223 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.6223 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8983 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8983 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0017 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8983 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0017 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0017 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 180.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -60.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) -60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 60.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.171131 -1.241587 2 1 0 -1.014229 -0.585565 -1.241587 3 1 0 1.014229 -0.585565 -1.241587 4 1 0 0.000000 -0.950767 1.095997 5 1 0 0.823388 0.475383 1.095997 6 1 0 -0.823388 0.475383 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028458 0.000000 3 H 2.028458 2.028458 0.000000 4 H 3.157015 2.574166 2.574166 0.000000 5 H 2.574166 3.157015 2.574166 1.646776 0.000000 6 H 2.574166 2.574166 3.157015 1.646776 1.646776 7 B 1.210332 1.210332 1.210332 2.243468 2.243468 8 N 2.294045 2.294045 2.294045 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243468 0.000000 8 N 1.018421 1.667043 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.171131 -1.241587 2 1 0 1.014229 0.585565 -1.241587 3 1 0 -1.014229 0.585565 -1.241587 4 1 0 0.000000 0.950767 1.095997 5 1 0 -0.823388 -0.475383 1.095997 6 1 0 0.823388 -0.475383 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4569977 17.5156249 17.5156249 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4454069735 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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) = -83.2246885655 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99938 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40167 3.63740 Alpha virt. eigenvalues -- 4.11372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766817 -0.020019 -0.020019 0.003408 -0.001445 -0.001445 2 H -0.020019 0.766817 -0.020019 -0.001445 0.003408 -0.001445 3 H -0.020019 -0.020019 0.766817 -0.001445 -0.001445 0.003408 4 H 0.003408 -0.001445 -0.001445 0.418830 -0.021342 -0.021342 5 H -0.001445 0.003408 -0.001445 -0.021342 0.418830 -0.021342 6 H -0.001445 -0.001445 0.003408 -0.021342 -0.021342 0.418830 7 B 0.417309 0.417309 0.417309 -0.017585 -0.017585 -0.017585 8 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 7 8 1 H 0.417309 -0.027581 2 H 0.417309 -0.027581 3 H 0.417309 -0.027581 4 H -0.017585 0.338568 5 H -0.017585 0.338568 6 H -0.017585 0.338568 7 B 3.582429 0.183206 8 N 0.183206 6.475016 Mulliken charges: 1 1 H -0.117024 2 H -0.117024 3 H -0.117024 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 B 0.035193 8 N -0.591184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315880 8 N 0.315880 Electronic spatial extent (au): = 117.9050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5932 ZZZ= 18.3894 XYY= 0.0000 XXY= -1.5932 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6651 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7834 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= -0.7834 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044540697351D+01 E-N=-2.729767949388D+02 KE= 8.236710077967D+01 Symmetry A' KE= 7.822464740720D+01 Symmetry A" KE= 4.142453372469D+00 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05824 0.04379 2 H 1 S Ryd( 2S) 0.00014 0.80220 3 H 1 px Ryd( 2p) 0.00001 2.33147 4 H 1 py Ryd( 2p) 0.00029 2.90324 5 H 1 pz Ryd( 2p) 0.00008 2.33626 6 H 2 S Val( 1S) 1.05824 0.04379 7 H 2 S Ryd( 2S) 0.00014 0.80220 8 H 2 px Ryd( 2p) 0.00022 2.76030 9 H 2 py Ryd( 2p) 0.00008 2.47441 10 H 2 pz Ryd( 2p) 0.00008 2.33626 11 H 3 S Val( 1S) 1.05824 0.04379 12 H 3 S Ryd( 2S) 0.00014 0.80220 13 H 3 px Ryd( 2p) 0.00022 2.76030 14 H 3 py Ryd( 2p) 0.00008 2.47441 15 H 3 pz Ryd( 2p) 0.00008 2.33626 16 H 4 S Val( 1S) 0.56146 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55191 18 H 4 px Ryd( 2p) 0.00022 2.29817 19 H 4 py Ryd( 2p) 0.00056 2.91514 20 H 4 pz Ryd( 2p) 0.00031 2.37492 21 H 5 S Val( 1S) 0.56146 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55191 23 H 5 px Ryd( 2p) 0.00048 2.76090 24 H 5 py Ryd( 2p) 0.00031 2.45241 25 H 5 pz Ryd( 2p) 0.00031 2.37492 26 H 6 S Val( 1S) 0.56146 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55191 28 H 6 px Ryd( 2p) 0.00048 2.76090 29 H 6 py Ryd( 2p) 0.00031 2.45241 30 H 6 pz Ryd( 2p) 0.00031 2.37492 31 B 7 S Cor( 1S) 1.99948 -6.58904 32 B 7 S Val( 2S) 0.85085 0.04277 33 B 7 S Ryd( 3S) 0.00019 0.80448 34 B 7 S Ryd( 4S) 0.00001 3.57385 35 B 7 px Val( 2p) 0.95394 0.11534 36 B 7 px Ryd( 3p) 0.00098 0.44958 37 B 7 py Val( 2p) 0.95394 0.11534 38 B 7 py Ryd( 3p) 0.00098 0.44958 39 B 7 pz Val( 2p) 0.40575 0.09586 40 B 7 pz Ryd( 3p) 0.00134 0.48333 41 B 7 dxy Ryd( 3d) 0.00093 1.98361 42 B 7 dxz Ryd( 3d) 0.00008 1.70387 43 B 7 dyz Ryd( 3d) 0.00008 1.70387 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98361 45 B 7 dz2 Ryd( 3d) 0.00143 1.93879 46 N 8 S Cor( 1S) 1.99973 -14.26080 47 N 8 S Val( 2S) 1.43812 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39024 49 N 8 S Ryd( 4S) 0.00000 3.83707 50 N 8 px Val( 2p) 1.44436 -0.28004 51 N 8 px Ryd( 3p) 0.00046 0.76242 52 N 8 py Val( 2p) 1.44436 -0.28004 53 N 8 py Ryd( 3p) 0.00046 0.76242 54 N 8 pz Val( 2p) 1.62714 -0.30131 55 N 8 pz Ryd( 3p) 0.00337 0.79969 56 N 8 dxy Ryd( 3d) 0.00029 2.38808 57 N 8 dxz Ryd( 3d) 0.00111 2.16213 58 N 8 dyz Ryd( 3d) 0.00111 2.16213 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38808 60 N 8 dz2 Ryd( 3d) 0.00004 2.30166 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05876 0.00000 1.05824 0.00052 1.05876 H 2 -0.05876 0.00000 1.05824 0.00052 1.05876 H 3 -0.05876 0.00000 1.05824 0.00052 1.05876 H 4 0.43635 0.00000 0.56146 0.00219 0.56365 H 5 0.43635 0.00000 0.56146 0.00219 0.56365 H 6 0.43635 0.00000 0.56146 0.00219 0.56365 B 7 -0.17089 1.99948 3.16448 0.00694 5.17089 N 8 -0.96189 1.99973 5.95399 0.00817 7.96189 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95488 0.04512 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95567 ( 99.683% of 14) ================== ============================ Total Lewis 17.95488 ( 99.749% of 18) ----------------------------------------------------- Valence non-Lewis 0.03590 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04512 ( 0.251% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 7 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2262 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 2. (1.99084) BD ( 1) H 2 - B 7 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.7067 -0.0061 0.4080 -0.0035 -0.2262 -0.0155 0.0219 -0.0034 -0.0020 0.0127 -0.0157 3. (1.99084) BD ( 1) H 3 - B 7 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.7067 0.0061 0.4080 -0.0035 -0.2262 -0.0155 -0.0219 0.0034 -0.0020 0.0127 -0.0157 4. (1.99646) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 5. (1.99646) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 6. (1.99646) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 7. (1.99378) BD ( 1) B 7 - N 8 ( 18.13%) 0.4258* B 7 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9174 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.87%) 0.9048* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0000 -0.0343 0.1378 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.14%)p99.99( 99.86%) 13. (0.00001) RY*( 4) H 1 s( 1.91%)p51.41( 98.09%) 14. (0.00014) RY*( 1) H 2 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0297 0.0171 0.1378 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.91%)p51.41( 98.09%) 18. (0.00014) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0297 0.0171 0.1378 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 1.91%)p51.41( 98.09%) 22. (0.00119) RY*( 1) H 4 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0000 -0.0417 0.2944 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.84%)p10.31( 91.16%) 0.0002 0.2973 0.0000 0.1386 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0361 0.0209 0.2944 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.84%)p10.31( 91.16%) 0.0002 0.2973 -0.1200 -0.0693 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0361 0.0209 0.2944 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.84%)p10.31( 91.16%) 0.0002 0.2973 0.1200 -0.0693 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 -0.1271 0.2443 0.0000 0.0000 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 0.2443 -0.1271 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.86%)p50.38( 93.53%)d 2.48( 4.61%) 0.0000 0.0147 -0.0584 0.1222 0.0000 0.0000 0.0000 0.0000 -0.0473 0.9660 0.0000 0.0000 0.0000 0.0000 0.2147 37. (0.00002) RY*( 4) B 7 s( 98.98%)p 0.00( 0.15%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.12( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d60.99( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.85( 5.07%)d99.99( 94.19%) 44. (0.00047) RY*( 1) N 8 s( 60.01%)p 0.63( 37.65%)d 0.04( 2.35%) 0.0000 -0.0191 0.7738 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0349 0.6126 0.0000 0.0000 0.0000 0.0000 -0.1532 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.0000 0.0000 -0.2208 0.9734 0.0000 0.0000 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2208 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.84%)p 0.31( 0.57%)d53.07( 97.59%) 54. (0.00207) BD*( 1) H 1 - B 7 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2262 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 55. (0.00207) BD*( 1) H 2 - B 7 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.7067 0.0061 -0.4080 0.0035 0.2262 0.0155 -0.0219 0.0034 0.0020 -0.0127 0.0157 56. (0.00207) BD*( 1) H 3 - B 7 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.7067 -0.0061 -0.4080 0.0035 0.2262 0.0155 0.0219 -0.0034 0.0020 -0.0127 0.0157 57. (0.00815) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 58. (0.00815) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 59. (0.00815) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.87%) 0.9048* B 7 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9174 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.13%) -0.4258* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 2. BD ( 1) H 2 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 3. BD ( 1) H 3 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 4. BD ( 1) H 4 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.48 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.48 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.48 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.01 6.86 0.074 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.105 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.52 14.53 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99084 -0.33971 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99084 -0.33971 58(v),60(g) 3. BD ( 1) H 3 - B 7 1.99084 -0.33971 59(v),60(g) 4. BD ( 1) H 4 - N 8 1.99646 -0.67493 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99646 -0.67493 60(g) 6. BD ( 1) H 6 - N 8 1.99646 -0.67493 60(g) 7. BD ( 1) B 7 - N 8 1.99378 -0.59841 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58910 60(g) 9. CR ( 1) N 8 1.99973 -14.26068 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83220 11. RY*( 2) H 1 0.00001 2.33147 12. RY*( 3) H 1 0.00001 2.90560 13. RY*( 4) H 1 0.00001 2.30171 14. RY*( 1) H 2 0.00014 0.83220 15. RY*( 2) H 2 0.00001 2.76217 16. RY*( 3) H 2 0.00001 2.47490 17. RY*( 4) H 2 0.00001 2.30171 18. RY*( 1) H 3 0.00014 0.83220 19. RY*( 2) H 3 0.00001 2.76217 20. RY*( 3) H 3 0.00001 2.47490 21. RY*( 4) H 3 0.00001 2.30171 22. RY*( 1) H 4 0.00119 0.72012 23. RY*( 2) H 4 0.00022 2.29817 24. RY*( 3) H 4 0.00021 2.15107 25. RY*( 4) H 4 0.00001 2.96065 26. RY*( 1) H 5 0.00119 0.72012 27. RY*( 2) H 5 0.00022 2.29817 28. RY*( 3) H 5 0.00021 2.15107 29. RY*( 4) H 5 0.00001 2.96065 30. RY*( 1) H 6 0.00119 0.72012 31. RY*( 2) H 6 0.00022 2.29817 32. RY*( 3) H 6 0.00021 2.15107 33. RY*( 4) H 6 0.00001 2.96065 34. RY*( 1) B 7 0.00100 0.54888 35. RY*( 2) B 7 0.00100 0.54888 36. RY*( 3) B 7 0.00067 0.60717 37. RY*( 4) B 7 0.00002 0.82437 38. RY*( 5) B 7 0.00000 3.51475 39. RY*( 6) B 7 0.00000 1.95118 40. RY*( 7) B 7 0.00000 1.63078 41. RY*( 8) B 7 0.00000 1.63812 42. RY*( 9) B 7 0.00000 1.94384 43. RY*( 10) B 7 0.00000 1.83583 44. RY*( 1) N 8 0.00047 1.25830 45. RY*( 2) N 8 0.00032 2.28870 46. RY*( 3) N 8 0.00032 2.28870 47. RY*( 4) N 8 0.00003 0.95385 48. RY*( 5) N 8 0.00000 3.82361 49. RY*( 6) N 8 0.00000 2.25349 50. RY*( 7) N 8 0.00000 0.76428 51. RY*( 8) N 8 0.00000 0.76588 52. RY*( 9) N 8 0.00000 2.25189 53. RY*( 10) N 8 0.00000 2.29990 54. BD*( 1) H 1 - B 7 0.00207 0.48655 55. BD*( 1) H 2 - B 7 0.00207 0.48655 56. BD*( 1) H 3 - B 7 0.00207 0.48655 57. BD*( 1) H 4 - N 8 0.00815 0.41823 58. BD*( 1) H 5 - N 8 0.00815 0.41823 59. BD*( 1) H 6 - N 8 0.00815 0.41823 60. BD*( 1) B 7 - N 8 0.00526 0.26809 ------------------------------- Total Lewis 17.95488 ( 99.7493%) Valence non-Lewis 0.03590 ( 0.1995%) Rydberg non-Lewis 0.00922 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 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 1 0.000000000 -0.000219515 0.000082391 2 1 0.000190105 0.000109757 0.000082391 3 1 -0.000190105 0.000109757 0.000082391 4 1 0.000000000 -0.000013673 0.000052229 5 1 0.000011841 0.000006836 0.000052229 6 1 -0.000011841 0.000006836 0.000052229 7 5 0.000000000 0.000000000 -0.000349111 8 7 0.000000000 0.000000000 -0.000054750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349111 RMS 0.000111532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233204 RMS 0.000082869 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05432 0.05432 0.06598 0.06598 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19685 0.23926 0.23926 0.23926 Eigenvalues --- 0.44591 0.44591 0.44591 RFO step: Lambda=-8.39884333D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031819 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.82D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28720 -0.00023 0.00000 -0.00097 -0.00097 2.28622 R2 2.28720 -0.00023 0.00000 -0.00097 -0.00097 2.28622 R3 2.28720 -0.00023 0.00000 -0.00097 -0.00097 2.28622 R4 1.92454 0.00003 0.00000 0.00007 0.00007 1.92461 R5 1.92454 0.00003 0.00000 0.00007 0.00007 1.92461 R6 1.92454 0.00003 0.00000 0.00007 0.00007 1.92461 R7 3.15025 0.00010 0.00000 0.00052 0.00052 3.15077 A1 1.98713 0.00003 0.00000 0.00017 0.00017 1.98730 A2 1.98713 0.00003 0.00000 0.00017 0.00017 1.98730 A3 1.82600 -0.00003 0.00000 -0.00021 -0.00021 1.82579 A4 1.98713 0.00003 0.00000 0.00017 0.00017 1.98730 A5 1.82600 -0.00003 0.00000 -0.00021 -0.00021 1.82579 A6 1.82600 -0.00003 0.00000 -0.00021 -0.00021 1.82579 A7 1.88318 -0.00004 0.00000 -0.00026 -0.00026 1.88292 A8 1.88318 -0.00004 0.00000 -0.00026 -0.00026 1.88292 A9 1.93735 0.00004 0.00000 0.00025 0.00025 1.93760 A10 1.88318 -0.00004 0.00000 -0.00026 -0.00026 1.88292 A11 1.93735 0.00004 0.00000 0.00025 0.00025 1.93760 A12 1.93735 0.00004 0.00000 0.00025 0.00025 1.93760 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-4.199422D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2103 -DE/DX = -0.0002 ! ! R2 R(2,7) 1.2103 -DE/DX = -0.0002 ! ! R3 R(3,7) 1.2103 -DE/DX = -0.0002 ! ! R4 R(4,8) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.667 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.854 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.854 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.6223 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.854 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.6223 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.6223 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8983 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8983 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0017 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8983 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0017 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0017 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -60.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 60.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.171131 -1.241587 2 1 0 -1.014229 -0.585565 -1.241587 3 1 0 1.014229 -0.585565 -1.241587 4 1 0 0.000000 -0.950767 1.095997 5 1 0 0.823388 0.475383 1.095997 6 1 0 -0.823388 0.475383 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028458 0.000000 3 H 2.028458 2.028458 0.000000 4 H 3.157015 2.574166 2.574166 0.000000 5 H 2.574166 3.157015 2.574166 1.646776 0.000000 6 H 2.574166 2.574166 3.157015 1.646776 1.646776 7 B 1.210332 1.210332 1.210332 2.243468 2.243468 8 N 2.294045 2.294045 2.294045 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243468 0.000000 8 N 1.018421 1.667043 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.171131 -1.241587 2 1 0 1.014229 0.585565 -1.241587 3 1 0 -1.014229 0.585565 -1.241587 4 1 0 0.000000 0.950767 1.095997 5 1 0 -0.823388 -0.475383 1.095997 6 1 0 0.823388 -0.475383 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4569977 17.5156249 17.5156249 1|1| IMPERIAL COLLEGE-SKCH-232A-009|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|HW47 17|20-May-2019|0||# opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|H,-0.0000000002,1.17113 052,-1.24158712|H,-1.0142287809,-0.5855652594,-1.24158712|H,1.01422878 11,-0.585565259,-1.24158712|H,0.0000000002,-0.95076675,1.0959968|H,0.8 23388159,0.475383376,1.0959968|H,-0.8233881591,0.4753833757,1.0959968| B,0.,0.0000000006,-0.93604417|N,0.,0.0000000006,0.73099883||Version=EM 64W-G09RevD.01|State=1-A1|HF=-83.2246886|RMSD=4.080e-009|RMSF=1.115e-0 04|Dipole=0.,0.,2.1900962|Quadrupole=0.1338819,0.1338819,-0.2677637,0. ,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 17:02:43 2019.