Entering Link 1 = C:\G09W\l1.exe PID= 816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Dec-2012 ****************************************** %chk=H:\New folder\nh3bh3_opt.chk ----------------------------------------- # opt ub3lyp/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=-5,116=2/1,2,3; 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=15/3(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=-5,116=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- nh3bh3 optimise --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.22857 0.07725 1.04204 H -1.2288 0.86382 -0.58785 H -1.22885 -0.94102 -0.45409 H 1.06229 -0.0773 -1.04186 H 1.06181 0.94113 0.45416 H 1.06184 -0.86381 0.58806 B -0.83346 -0.00001 -0.00004 N 0.66679 0. -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.1909 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.736 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9865 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 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 -1.228567 0.077245 1.042038 2 1 0 -1.228798 0.863817 -0.587849 3 1 0 -1.228850 -0.941018 -0.454091 4 1 0 1.062290 -0.077299 -1.041858 5 1 0 1.061814 0.941132 0.454162 6 1 0 1.061839 -0.863808 0.588055 7 5 0 -0.833457 -0.000009 -0.000035 8 7 0 0.666793 -0.000004 -0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809768 1.809785 0.000000 4 H 3.100731 2.518116 2.518095 0.000000 5 H 2.517488 2.517671 3.100734 1.809773 0.000000 6 H 2.517467 3.100719 2.517794 1.809755 1.809899 7 B 1.117138 1.117146 1.117139 2.164538 2.164277 8 N 2.164321 2.164479 2.164516 1.117039 1.117175 6 7 8 6 H 0.000000 7 B 2.164289 0.000000 8 N 1.117173 1.500250 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.228567 0.078425 1.041950 2 1 0 -1.228798 0.863151 -0.588826 3 1 0 -1.228850 -0.941531 -0.453025 4 1 0 1.062290 -0.078478 -1.041769 5 1 0 1.061814 0.941646 0.453097 6 1 0 1.061839 -0.863142 0.589033 7 5 0 -0.833457 -0.000009 -0.000035 8 7 0 0.666793 -0.000004 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501007 20.0983623 20.0980544 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274010631 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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. Keep R1 and R2 ints in memory in canonical form, NReq=4326526. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -83.1836752324 A.U. after 11 cycles Convg = 0.6554D-08 -V/T = 2.0093 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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 -- -14.43760 -6.62437 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23256 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45128 0.45130 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73652 0.75662 Alpha virt. eigenvalues -- 0.75667 0.86744 0.97677 0.97679 1.13700 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43831 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45718 2.45721 2.57989 2.68577 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Beta occ. eigenvalues -- -14.43760 -6.62437 -0.92391 -0.52664 -0.52662 Beta occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Beta virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23256 0.24782 Beta virt. eigenvalues -- 0.24784 0.29801 0.45128 0.45130 0.49986 Beta virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73652 0.75662 Beta virt. eigenvalues -- 0.75667 0.86744 0.97677 0.97679 1.13700 Beta virt. eigenvalues -- 1.20112 1.20118 1.43831 1.58541 1.58546 Beta virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Beta virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Beta virt. eigenvalues -- 2.45718 2.45721 2.57989 2.68577 2.73388 Beta virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Beta virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Beta virt. eigenvalues -- 4.07178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748096 -0.017996 -0.017997 0.005360 -0.003240 -0.003242 2 H -0.017996 0.748030 -0.017981 -0.003235 -0.003238 0.005358 3 H -0.017997 -0.017981 0.748012 -0.003236 0.005357 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454182 -0.021390 -0.021391 5 H -0.003240 -0.003238 0.005357 -0.021390 0.454184 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454191 7 B 0.422629 0.422630 0.422636 -0.033096 -0.033125 -0.033125 8 N -0.028924 -0.028907 -0.028906 0.321677 0.321686 0.321682 7 8 1 H 0.422629 -0.028924 2 H 0.422630 -0.028907 3 H 0.422636 -0.028906 4 H -0.033096 0.321677 5 H -0.033125 0.321686 6 H -0.033125 0.321682 7 B 3.638190 0.250714 8 N 0.250714 6.402937 Mulliken atomic charges: 1 1 H -0.104687 2 H -0.104662 3 H -0.104651 4 H 0.301129 5 H 0.301144 6 H 0.301141 7 B -0.057455 8 N -0.531959 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371455 8 N 0.371455 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 H 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 B 0.000000 0.000000 8 N 0.000000 0.000000 Mulliken atomic spin densities: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B 0.000000 8 N 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 109.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6587 Y= 0.0000 Z= 0.0004 Tot= 5.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1935 YY= -14.9498 ZZ= -14.9505 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8289 YY= 0.4148 ZZ= 0.4141 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6007 YYY= 0.4352 ZZZ= -1.8957 XYY= 7.5297 XXY= -0.0002 XXZ= -0.0011 XZZ= 7.5299 YZZ= -0.4351 YYZ= 1.8972 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6001 YYYY= -31.3543 ZZZZ= -31.3548 XXXY= -0.0004 XXXZ= -0.0035 YYYX= 0.2706 YYYZ= 0.0002 ZZZX= -1.1789 ZZZY= -0.0001 XXYY= -20.6875 XXZZ= -20.6859 YYZZ= -10.4509 XXYZ= 0.0002 YYXZ= 1.1789 ZZXY= -0.2706 N-N= 4.172740106312D+01 E-N=-4.135000483965D+02 KE= 1.236241808014D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 B(11) 0.00000 0.00000 0.00000 0.00000 8 N(14) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011212399 0.003869522 0.052161906 2 1 -0.011202317 0.043235680 -0.029424752 3 1 -0.011216384 -0.047105342 -0.022729310 4 1 -0.015278039 0.004285470 0.057847981 5 1 -0.015244070 -0.052307375 -0.025237566 6 1 -0.015252965 0.048007862 -0.032679890 7 5 -0.017058312 0.000006406 -0.000016289 8 7 0.096464487 0.000007777 0.000077919 ------------------------------------------------------------------- Cartesian Forces: Max 0.096464487 RMS 0.034754408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059718337 RMS 0.028229371 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.00984082D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059870 RMS(Int)= 0.00110059 Iteration 2 RMS(Cart)= 0.00155187 RMS(Int)= 0.00020303 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05289 0.00000 0.10341 0.10341 2.21449 R2 2.11110 0.05288 0.00000 0.10338 0.10338 2.21448 R3 2.11109 0.05289 0.00000 0.10340 0.10340 2.21449 R4 2.11090 -0.05966 0.00000 -0.11661 -0.11661 1.99429 R5 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R6 2.11115 -0.05972 0.00000 -0.11677 -0.11677 1.99438 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88829 0.00846 0.00000 0.02845 0.02807 1.91636 A2 1.88831 0.00845 0.00000 0.02844 0.02805 1.91636 A3 1.93230 -0.00808 0.00000 -0.02717 -0.02755 1.90476 A4 1.88832 0.00846 0.00000 0.02846 0.02807 1.91640 A5 1.93251 -0.00810 0.00000 -0.02726 -0.02764 1.90487 A6 1.93257 -0.00810 0.00000 -0.02724 -0.02763 1.90495 A7 1.88840 -0.00660 0.00000 -0.02220 -0.02241 1.86599 A8 1.88837 -0.00660 0.00000 -0.02221 -0.02242 1.86596 A9 1.93271 0.00629 0.00000 0.02117 0.02094 1.95365 A10 1.88842 -0.00662 0.00000 -0.02225 -0.02245 1.86597 A11 1.93220 0.00634 0.00000 0.02133 0.02110 1.95331 A12 1.93222 0.00634 0.00000 0.02131 0.02109 1.95331 D1 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D2 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D3 1.04706 0.00000 0.00000 0.00001 0.00001 1.04707 D4 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14136 0.00001 0.00000 0.00003 0.00003 3.14139 D7 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D8 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.059718 0.000450 NO RMS Force 0.028229 0.000300 NO Maximum Displacement 0.123990 0.001800 NO RMS Displacement 0.060118 0.001200 NO Predicted change in Energy=-3.072703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.247180 0.081839 1.104065 2 1 0 -1.247296 0.915238 -0.622852 3 1 0 -1.247367 -0.997045 -0.481130 4 1 0 1.083217 -0.072431 -0.976245 5 1 0 1.082880 0.881803 0.425560 6 1 0 1.082892 -0.809343 0.551005 7 5 0 -0.863049 -0.000008 -0.000017 8 7 0 0.688968 0.000004 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917498 0.000000 3 H 1.917507 1.917527 0.000000 4 H 3.127657 2.555712 2.555713 0.000000 5 H 2.555287 2.555388 3.127652 1.695765 0.000000 6 H 2.555253 3.127602 2.555512 1.695740 1.695792 7 B 1.171859 1.171855 1.171859 2.178581 2.178382 8 N 2.230322 2.230406 2.230466 1.055332 1.055387 6 7 8 6 H 0.000000 7 B 2.178379 0.000000 8 N 1.055381 1.552017 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.247982 0.240641 1.080623 2 1 0 -1.248112 0.815555 -0.748658 3 1 0 -1.248195 -1.056134 -0.331896 4 1 0 1.082390 -0.212857 -0.955536 5 1 0 1.082077 0.934058 0.293546 6 1 0 1.082077 -0.721172 0.662224 7 5 0 -0.863864 -0.000007 -0.000022 8 7 0 0.688153 -0.000008 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5291952 19.1468330 19.1467104 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3771677516 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=4326526. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -83.2156709620 A.U. after 11 cycles Convg = 0.3086D-08 -V/T = 2.0098 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000931066 0.001517848 0.020375430 2 1 -0.000948235 0.016888645 -0.011496836 3 1 -0.000939359 -0.018401482 -0.008876343 4 1 -0.008844791 0.001815307 0.024485869 5 1 -0.008824937 -0.022150346 -0.010703078 6 1 -0.008830195 0.020327493 -0.013841813 7 5 -0.025108847 -0.000003184 -0.000004823 8 7 0.054427431 0.000005720 0.000061594 ------------------------------------------------------------------- Cartesian Forces: Max 0.054427431 RMS 0.016949254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027927507 RMS 0.012297474 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05716 0.06207 0.06208 Eigenvalues --- 0.15281 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28462 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34154 RFO step: Lambda=-1.86488137D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70669. Iteration 1 RMS(Cart)= 0.04351152 RMS(Int)= 0.00174778 Iteration 2 RMS(Cart)= 0.00177279 RMS(Int)= 0.00085077 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00085077 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21449 0.01961 0.07308 -0.01246 0.06061 2.27511 R2 2.21448 0.01961 0.07306 -0.01240 0.06066 2.27515 R3 2.21449 0.01961 0.07307 -0.01244 0.06064 2.27513 R4 1.99429 -0.02608 -0.08241 -0.00707 -0.08947 1.90482 R5 1.99439 -0.02612 -0.08251 -0.00712 -0.08964 1.90475 R6 1.99438 -0.02611 -0.08252 -0.00709 -0.08960 1.90478 R7 2.93289 0.02793 0.06913 0.03622 0.10535 3.03824 A1 1.91636 0.00643 0.01983 0.03065 0.04854 1.96489 A2 1.91636 0.00644 0.01983 0.03076 0.04862 1.96499 A3 1.90476 -0.00652 -0.01947 -0.03118 -0.05235 1.85241 A4 1.91640 0.00643 0.01984 0.03064 0.04852 1.96492 A5 1.90487 -0.00650 -0.01953 -0.03090 -0.05213 1.85274 A6 1.90495 -0.00652 -0.01952 -0.03111 -0.05233 1.85261 A7 1.86599 -0.00098 -0.01583 0.02000 0.00402 1.87001 A8 1.86596 -0.00097 -0.01584 0.02008 0.00409 1.87005 A9 1.95365 0.00088 0.01480 -0.01861 -0.00397 1.94968 A10 1.86597 -0.00098 -0.01587 0.02016 0.00414 1.87011 A11 1.95331 0.00092 0.01491 -0.01838 -0.00362 1.94968 A12 1.95331 0.00090 0.01490 -0.01847 -0.00373 1.94958 D1 3.14153 0.00000 -0.00001 0.00002 0.00001 3.14154 D2 -1.04716 0.00000 -0.00001 -0.00010 -0.00010 -1.04727 D3 1.04707 0.00000 0.00001 0.00009 0.00010 1.04717 D4 -1.04734 0.00000 0.00001 0.00002 0.00002 -1.04731 D5 1.04716 0.00000 0.00001 -0.00010 -0.00009 1.04707 D6 3.14139 0.00001 0.00002 0.00009 0.00012 3.14151 D7 1.04715 0.00000 -0.00002 0.00002 0.00001 1.04715 D8 -3.14154 0.00000 -0.00001 -0.00009 -0.00011 3.14154 D9 -1.04731 0.00000 0.00000 0.00010 0.00010 -1.04721 Item Value Threshold Converged? Maximum Force 0.027928 0.000450 NO RMS Force 0.012297 0.000300 NO Maximum Displacement 0.093028 0.001800 NO RMS Displacement 0.043646 0.001200 NO Predicted change in Energy=-8.221549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.236172 0.085515 1.153293 2 1 0 -1.236422 0.956054 -0.650661 3 1 0 -1.236286 -1.041518 -0.502639 4 1 0 1.079170 -0.069276 -0.933810 5 1 0 1.079060 0.843440 0.407056 6 1 0 1.078957 -0.774184 0.527075 7 5 0 -0.901505 0.000013 -0.000026 8 7 0 0.706262 0.000012 0.000092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003020 0.000000 3 H 2.003076 2.003049 0.000000 4 H 3.121021 2.548223 2.548038 0.000000 5 H 2.547866 2.548117 3.121127 1.622027 0.000000 6 H 2.547755 3.121180 2.547965 1.622060 1.622071 7 B 1.203934 1.203956 1.203945 2.190851 2.190827 8 N 2.260583 2.260866 2.260755 1.007985 1.007953 6 7 8 6 H 0.000000 7 B 2.190764 0.000000 8 N 1.007965 1.607767 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.234115 0.463852 1.059414 2 1 0 -1.234519 0.685539 -0.931301 3 1 0 -1.234349 -1.149359 -0.127963 4 1 0 1.081061 -0.375656 -0.857864 5 1 0 1.081049 0.930729 0.103556 6 1 0 1.080974 -0.555113 0.754239 7 5 0 -0.899539 -0.000006 0.000003 8 7 0 0.708228 0.000005 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4833245 18.4357487 18.4356877 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2024631935 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=4326526. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -83.2234690763 A.U. after 11 cycles Convg = 0.6700D-08 -V/T = 2.0090 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000278627 0.000253840 0.003486109 2 1 0.000310147 0.002882604 -0.001964844 3 1 0.000310976 -0.003139544 -0.001518644 4 1 0.002648072 -0.000737982 -0.009855001 5 1 0.002642188 0.008922142 0.004315759 6 1 0.002657016 -0.008177655 0.005578010 7 5 -0.014324556 -0.000006282 0.000010856 8 7 0.005477531 0.000002876 -0.000052246 ------------------------------------------------------------------- Cartesian Forces: Max 0.014324556 RMS 0.004945358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013424805 RMS 0.004408537 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.48D-01 SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4435D-01 Trust test= 9.48D-01 RLast= 2.48D-01 DXMaxT set to 7.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05753 0.06734 0.06735 Eigenvalues --- 0.13992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25172 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32661 0.45654 RFO step: Lambda=-1.64318430D-03 EMin= 8.94965562D-03 Quartic linear search produced a step of -0.01408. Iteration 1 RMS(Cart)= 0.01458978 RMS(Int)= 0.00014548 Iteration 2 RMS(Cart)= 0.00018247 RMS(Int)= 0.00005442 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27511 0.00328 -0.00085 0.01927 0.01842 2.29352 R2 2.27515 0.00327 -0.00085 0.01922 0.01837 2.29351 R3 2.27513 0.00326 -0.00085 0.01921 0.01835 2.29348 R4 1.90482 0.01016 0.00126 0.01898 0.02024 1.92506 R5 1.90475 0.01018 0.00126 0.01904 0.02030 1.92505 R6 1.90478 0.01018 0.00126 0.01903 0.02029 1.92507 R7 3.03824 0.01342 -0.00148 0.05238 0.05090 3.08914 A1 1.96489 0.00142 -0.00068 0.01325 0.01244 1.97733 A2 1.96499 0.00141 -0.00068 0.01325 0.01244 1.97743 A3 1.85241 -0.00160 0.00074 -0.01504 -0.01441 1.83800 A4 1.96492 0.00143 -0.00068 0.01325 0.01244 1.97735 A5 1.85274 -0.00166 0.00073 -0.01542 -0.01479 1.83795 A6 1.85261 -0.00164 0.00074 -0.01534 -0.01471 1.83790 A7 1.87001 0.00115 -0.00006 0.00600 0.00593 1.87594 A8 1.87005 0.00113 -0.00006 0.00591 0.00584 1.87589 A9 1.94968 -0.00105 0.00006 -0.00547 -0.00543 1.94425 A10 1.87011 0.00114 -0.00006 0.00587 0.00580 1.87591 A11 1.94968 -0.00107 0.00005 -0.00555 -0.00552 1.94417 A12 1.94958 -0.00105 0.00005 -0.00546 -0.00542 1.94416 D1 3.14154 0.00000 0.00000 -0.00012 -0.00012 3.14141 D2 -1.04727 0.00000 0.00000 -0.00005 -0.00005 -1.04732 D3 1.04717 0.00000 0.00000 -0.00014 -0.00014 1.04703 D4 -1.04731 0.00000 0.00000 -0.00008 -0.00009 -1.04740 D5 1.04707 0.00001 0.00000 -0.00001 -0.00001 1.04706 D6 3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14140 D7 1.04715 -0.00001 0.00000 -0.00020 -0.00020 1.04695 D8 3.14154 0.00000 0.00000 -0.00013 -0.00013 3.14141 D9 -1.04721 -0.00001 0.00000 -0.00022 -0.00022 -1.04743 Item Value Threshold Converged? Maximum Force 0.013425 0.000450 NO RMS Force 0.004409 0.000300 NO Maximum Displacement 0.034800 0.001800 NO RMS Displacement 0.014529 0.001200 NO Predicted change in Energy=-8.264252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.240383 0.086511 1.167447 2 1 0 -1.240310 0.967785 -0.658566 3 1 0 -1.240249 -1.054228 -0.508826 4 1 0 1.086443 -0.070255 -0.945822 5 1 0 1.086354 0.854289 0.412207 6 1 0 1.086348 -0.784058 0.533848 7 5 0 -0.919921 0.000006 0.000041 8 7 0 0.714782 0.000005 0.000050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027552 0.000000 3 H 2.027604 2.027550 0.000000 4 H 3.147157 2.563947 2.563720 0.000000 5 H 2.563898 2.563748 3.147033 1.642871 0.000000 6 H 2.563789 3.147085 2.563828 1.642844 1.642856 7 B 1.213679 1.213676 1.213658 2.219254 2.219193 8 N 2.278808 2.278762 2.278707 1.018696 1.018695 6 7 8 6 H 0.000000 7 B 2.219194 0.000000 8 N 1.018704 1.634702 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.237161 0.986817 0.629687 2 1 0 -1.237109 0.051913 -1.169457 3 1 0 -1.237017 -1.038790 0.539731 4 1 0 1.089658 -0.799657 -0.510058 5 1 0 1.089561 0.841611 -0.437482 6 1 0 1.089580 -0.041886 0.947584 7 5 0 -0.916702 -0.000010 0.000009 8 7 0 0.718000 0.000006 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6349572 17.9778371 17.9777156 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7245637037 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=4326526. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -83.2244530011 A.U. after 12 cycles Convg = 0.6150D-08 -V/T = 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000724778 -0.000088357 -0.001123635 2 1 0.000724549 -0.000932173 0.000639107 3 1 0.000715796 0.001008110 0.000494645 4 1 -0.000239815 -0.000032462 -0.000476979 5 1 -0.000238700 0.000432568 0.000199097 6 1 -0.000252948 -0.000388732 0.000263822 7 5 -0.008772438 0.000015048 -0.000024131 8 7 0.007338778 -0.000014002 0.000028075 ------------------------------------------------------------------- Cartesian Forces: Max 0.008772438 RMS 0.002389569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006607315 RMS 0.001352769 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.84D-04 DEPred=-8.26D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2518D+00 2.3502D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06879 Eigenvalues --- 0.11247 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21347 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37493 0.45618 RFO step: Lambda=-2.01112154D-04 EMin= 8.94964683D-03 Quartic linear search produced a step of 0.27485. Iteration 1 RMS(Cart)= 0.00675123 RMS(Int)= 0.00005821 Iteration 2 RMS(Cart)= 0.00004370 RMS(Int)= 0.00004432 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29352 -0.00128 0.00506 -0.00397 0.00109 2.29462 R2 2.29351 -0.00128 0.00505 -0.00398 0.00107 2.29458 R3 2.29348 -0.00127 0.00504 -0.00393 0.00111 2.29459 R4 1.92506 0.00036 0.00556 -0.00536 0.00020 1.92526 R5 1.92505 0.00036 0.00558 -0.00538 0.00020 1.92526 R6 1.92507 0.00034 0.00558 -0.00543 0.00015 1.92522 R7 3.08914 0.00661 0.01399 0.02567 0.03966 3.12880 A1 1.97733 0.00045 0.00342 0.00406 0.00738 1.98471 A2 1.97743 0.00044 0.00342 0.00395 0.00726 1.98470 A3 1.83800 -0.00055 -0.00396 -0.00501 -0.00906 1.82895 A4 1.97735 0.00045 0.00342 0.00413 0.00744 1.98480 A5 1.83795 -0.00054 -0.00406 -0.00479 -0.00894 1.82901 A6 1.83790 -0.00053 -0.00404 -0.00480 -0.00893 1.82897 A7 1.87594 0.00038 0.00163 0.00225 0.00387 1.87981 A8 1.87589 0.00039 0.00160 0.00237 0.00397 1.87985 A9 1.94425 -0.00036 -0.00149 -0.00223 -0.00373 1.94052 A10 1.87591 0.00039 0.00159 0.00242 0.00400 1.87991 A11 1.94417 -0.00035 -0.00152 -0.00214 -0.00367 1.94050 A12 1.94416 -0.00036 -0.00149 -0.00222 -0.00372 1.94044 D1 3.14141 0.00000 -0.00003 -0.00014 -0.00017 3.14124 D2 -1.04732 -0.00001 -0.00001 -0.00025 -0.00026 -1.04758 D3 1.04703 0.00000 -0.00004 -0.00013 -0.00017 1.04686 D4 -1.04740 0.00000 -0.00002 -0.00015 -0.00018 -1.04758 D5 1.04706 -0.00001 0.00000 -0.00026 -0.00026 1.04679 D6 3.14140 0.00000 -0.00003 -0.00015 -0.00018 3.14123 D7 1.04695 0.00001 -0.00006 0.00001 -0.00005 1.04690 D8 3.14141 0.00000 -0.00004 -0.00010 -0.00013 3.14127 D9 -1.04743 0.00001 -0.00006 0.00001 -0.00005 -1.04748 Item Value Threshold Converged? Maximum Force 0.006607 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024712 0.001800 NO RMS Displacement 0.006731 0.001200 NO Predicted change in Energy=-1.414738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.243040 0.086649 1.170806 2 1 0 -1.243023 0.970645 -0.660409 3 1 0 -1.242998 -1.057274 -0.510329 4 1 0 1.090891 -0.070430 -0.947257 5 1 0 1.090807 0.855664 0.412745 6 1 0 1.090731 -0.785218 0.534755 7 5 0 -0.932997 0.000013 -0.000002 8 7 0 0.722694 0.000007 0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033419 0.000000 3 H 2.033414 2.033465 0.000000 4 H 3.155645 2.571628 2.571342 0.000000 5 H 2.571553 2.571311 3.155637 1.645374 0.000000 6 H 2.571225 3.155610 2.571479 1.645382 1.645413 7 B 1.214258 1.214240 1.214245 2.235705 2.235684 8 N 2.289592 2.289632 2.289606 1.018805 1.018801 6 7 8 6 H 0.000000 7 B 2.235627 0.000000 8 N 1.018781 1.655691 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.239516 -0.077115 1.171466 2 1 0 -1.239557 1.053087 -0.518930 3 1 0 -1.239527 -0.975987 -0.652486 4 1 0 1.094347 0.062065 -0.947922 5 1 0 1.094307 0.789912 0.527711 6 1 0 1.094235 -0.851985 0.420213 7 5 0 -0.929511 0.000007 -0.000017 8 7 0 0.726181 -0.000002 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2890521 17.6694699 17.6693397 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5185722910 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=4326526. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -83.2246403666 A.U. after 12 cycles Convg = 0.6440D-08 -V/T = 2.0105 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000481217 -0.000130838 -0.001715957 2 1 0.000476180 -0.001421620 0.000957809 3 1 0.000471318 0.001542653 0.000741382 4 1 -0.000210534 -0.000000981 -0.000009863 5 1 -0.000191325 0.000009190 0.000008664 6 1 -0.000189906 -0.000013824 0.000021221 7 5 -0.003657120 0.000013245 0.000023205 8 7 0.002820169 0.000002174 -0.000026461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657120 RMS 0.001135729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002228405 RMS 0.000724003 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.2518D+00 1.3647D-01 Trust test= 1.32D+00 RLast= 4.55D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05846 0.05846 0.06966 0.06966 Eigenvalues --- 0.09135 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19504 0.31852 0.31855 0.31856 Eigenvalues --- 0.31862 0.35058 0.46967 RFO step: Lambda=-3.48150610D-05 EMin= 8.94953966D-03 Quartic linear search produced a step of 0.47787. Iteration 1 RMS(Cart)= 0.00362112 RMS(Int)= 0.00001728 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00001656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29462 -0.00179 0.00052 -0.00549 -0.00497 2.28965 R2 2.29458 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R3 2.29459 -0.00177 0.00053 -0.00544 -0.00491 2.28968 R4 1.92526 -0.00007 0.00010 -0.00007 0.00002 1.92529 R5 1.92526 -0.00006 0.00010 -0.00002 0.00008 1.92533 R6 1.92522 -0.00005 0.00007 0.00004 0.00011 1.92533 R7 3.12880 0.00223 0.01895 0.00226 0.02121 3.15001 A1 1.98471 0.00003 0.00353 -0.00061 0.00288 1.98759 A2 1.98470 0.00002 0.00347 -0.00068 0.00275 1.98745 A3 1.82895 -0.00003 -0.00433 0.00094 -0.00342 1.82553 A4 1.98480 0.00002 0.00356 -0.00082 0.00269 1.98749 A5 1.82901 -0.00003 -0.00427 0.00083 -0.00347 1.82553 A6 1.82897 -0.00003 -0.00427 0.00084 -0.00346 1.82551 A7 1.87981 0.00018 0.00185 0.00059 0.00244 1.88225 A8 1.87985 0.00019 0.00190 0.00061 0.00250 1.88235 A9 1.94052 -0.00018 -0.00178 -0.00057 -0.00236 1.93816 A10 1.87991 0.00017 0.00191 0.00040 0.00231 1.88222 A11 1.94050 -0.00017 -0.00175 -0.00048 -0.00224 1.93825 A12 1.94044 -0.00017 -0.00178 -0.00046 -0.00224 1.93820 D1 3.14124 0.00000 -0.00008 -0.00016 -0.00024 3.14099 D2 -1.04758 0.00000 -0.00012 -0.00012 -0.00024 -1.04782 D3 1.04686 0.00000 -0.00008 -0.00024 -0.00032 1.04654 D4 -1.04758 0.00000 -0.00008 -0.00004 -0.00012 -1.04770 D5 1.04679 0.00000 -0.00013 0.00001 -0.00012 1.04667 D6 3.14123 0.00000 -0.00008 -0.00012 -0.00020 3.14103 D7 1.04690 0.00000 -0.00002 -0.00021 -0.00023 1.04667 D8 3.14127 0.00000 -0.00006 -0.00017 -0.00023 3.14104 D9 -1.04748 -0.00001 -0.00002 -0.00029 -0.00031 -1.04779 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012418 0.001800 NO RMS Displacement 0.003621 0.001200 NO Predicted change in Energy=-3.606245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.244919 0.086402 1.169356 2 1 0 -1.244854 0.969468 -0.659550 3 1 0 -1.244868 -1.055888 -0.509801 4 1 0 1.093293 -0.070603 -0.948129 5 1 0 1.093357 0.856483 0.413021 6 1 0 1.093276 -0.785846 0.535392 7 5 0 -0.939569 0.000031 0.000021 8 7 0 0.727347 0.000008 0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030936 0.000000 3 H 2.030860 2.030884 0.000000 4 H 3.158422 2.575259 2.574862 0.000000 5 H 2.575384 2.574958 3.158490 1.646881 0.000000 6 H 2.574856 3.158460 2.575319 1.646939 1.646881 7 B 1.211628 1.211628 1.211647 2.244216 2.244297 8 N 2.294454 2.294457 2.294453 1.018817 1.018842 6 7 8 6 H 0.000000 7 B 2.244256 0.000000 8 N 1.018841 1.666916 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241475 -0.956376 0.678382 2 1 0 -1.241483 1.065711 0.488996 3 1 0 -1.241495 -0.109363 -1.167414 4 1 0 1.096650 0.775229 -0.550577 5 1 0 1.096772 0.089210 0.946618 6 1 0 1.096692 -0.864445 -0.396051 7 5 0 -0.936173 0.000003 0.000022 8 7 0 0.730743 0.000003 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3463667 17.5118106 17.5116237 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4309864821 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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. Keep R1 and R2 ints in memory in canonical form, NReq=4326526. SCF Done: E(UB3LYP) = -83.2246848011 A.U. after 9 cycles Convg = 0.8606D-08 -V/T = 2.0105 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000168799 -0.000051634 -0.000770623 2 1 0.000172352 -0.000638607 0.000441439 3 1 0.000183439 0.000702785 0.000343637 4 1 -0.000122061 0.000017523 0.000235640 5 1 -0.000151612 -0.000225909 -0.000109832 6 1 -0.000139157 0.000203895 -0.000158291 7 5 -0.000624104 -0.000014081 -0.000017748 8 7 0.000512344 0.000006029 0.000035778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770623 RMS 0.000341547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000805039 RMS 0.000278007 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.44D-05 DEPred=-3.61D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2518D+00 7.4431D-02 Trust test= 1.23D+00 RLast= 2.48D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05869 0.05869 0.06999 0.06999 Eigenvalues --- 0.08351 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16109 0.18833 0.27819 0.31852 0.31855 Eigenvalues --- 0.31856 0.31864 0.47976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05584746D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21791 -0.21791 Iteration 1 RMS(Cart)= 0.00101643 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28965 -0.00079 -0.00108 -0.00189 -0.00297 2.28667 R2 2.28964 -0.00079 -0.00108 -0.00192 -0.00299 2.28665 R3 2.28968 -0.00081 -0.00107 -0.00196 -0.00303 2.28665 R4 1.92529 -0.00026 0.00001 -0.00039 -0.00038 1.92490 R5 1.92533 -0.00029 0.00002 -0.00050 -0.00048 1.92485 R6 1.92533 -0.00029 0.00002 -0.00050 -0.00048 1.92485 R7 3.15001 0.00010 0.00462 -0.00236 0.00227 3.15228 A1 1.98759 -0.00004 0.00063 -0.00071 -0.00008 1.98751 A2 1.98745 -0.00003 0.00060 -0.00059 0.00001 1.98746 A3 1.82553 0.00004 -0.00074 0.00076 0.00001 1.82554 A4 1.98749 -0.00002 0.00059 -0.00051 0.00007 1.98756 A5 1.82553 0.00004 -0.00076 0.00078 0.00002 1.82555 A6 1.82551 0.00003 -0.00075 0.00073 -0.00003 1.82548 A7 1.88225 0.00004 0.00053 -0.00010 0.00043 1.88269 A8 1.88235 0.00003 0.00054 -0.00021 0.00033 1.88268 A9 1.93816 -0.00003 -0.00051 0.00016 -0.00036 1.93781 A10 1.88222 0.00005 0.00050 0.00003 0.00053 1.88275 A11 1.93825 -0.00005 -0.00049 0.00001 -0.00048 1.93777 A12 1.93820 -0.00003 -0.00049 0.00010 -0.00039 1.93781 D1 3.14099 0.00000 -0.00005 0.00031 0.00025 3.14125 D2 -1.04782 0.00000 -0.00005 0.00030 0.00024 -1.04757 D3 1.04654 0.00001 -0.00007 0.00040 0.00033 1.04687 D4 -1.04770 0.00000 -0.00003 0.00020 0.00018 -1.04752 D5 1.04667 0.00000 -0.00003 0.00019 0.00017 1.04684 D6 3.14103 0.00000 -0.00004 0.00030 0.00026 3.14128 D7 1.04667 0.00000 -0.00005 0.00030 0.00025 1.04692 D8 3.14104 0.00000 -0.00005 0.00029 0.00024 3.14128 D9 -1.04779 0.00001 -0.00007 0.00040 0.00033 -1.04746 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002913 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-3.935858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.245118 0.086437 1.167814 2 1 0 -1.245038 0.968164 -0.658740 3 1 0 -1.245001 -1.054561 -0.509008 4 1 0 1.093516 -0.070489 -0.948070 5 1 0 1.093438 0.856368 0.413105 6 1 0 1.093436 -0.785890 0.535186 7 5 0 -0.940141 0.000029 0.000015 8 7 0 0.727974 -0.000002 0.000079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028236 0.000000 3 H 2.028203 2.028259 0.000000 4 H 3.157657 2.575140 2.574847 0.000000 5 H 2.575117 2.574844 3.157569 1.646772 0.000000 6 H 2.574880 3.157630 2.575037 1.646769 1.646789 7 B 1.210054 1.210043 1.210043 2.244905 2.244861 8 N 2.294378 2.294376 2.294318 1.018614 1.018588 6 7 8 6 H 0.000000 7 B 2.244886 0.000000 8 N 1.018589 1.668115 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241778 -0.258008 1.142207 2 1 0 -1.241759 1.118189 -0.347700 3 1 0 -1.241678 -0.860240 -0.794524 4 1 0 1.096809 0.209170 -0.927468 5 1 0 1.096745 0.698651 0.644877 6 1 0 1.096778 -0.907793 0.282590 7 5 0 -0.936827 0.000006 -0.000012 8 7 0 0.731288 0.000000 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4668036 17.4987971 17.4986974 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4346313888 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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. Keep R1 and R2 ints in memory in canonical form, NReq=4326526. SCF Done: E(UB3LYP) = -83.2246898767 A.U. after 9 cycles Convg = 0.6280D-08 -V/T = 2.0104 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040959 -0.000004791 -0.000113675 2 1 0.000031358 -0.000093159 0.000068501 3 1 0.000034913 0.000105357 0.000047584 4 1 -0.000054225 0.000008629 0.000108447 5 1 -0.000045789 -0.000087372 -0.000038037 6 1 -0.000042397 0.000077419 -0.000059042 7 5 0.000004025 -0.000007022 -0.000002376 8 7 0.000031156 0.000000938 -0.000011401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113675 RMS 0.000058439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121913 RMS 0.000057812 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.08D-06 DEPred=-3.94D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 5.87D-03 DXNew= 1.2518D+00 1.7603D-02 Trust test= 1.29D+00 RLast= 5.87D-03 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06998 0.07000 Eigenvalues --- 0.08222 0.15979 0.16000 0.16000 0.16006 Eigenvalues --- 0.16088 0.19736 0.23571 0.31852 0.31855 Eigenvalues --- 0.31856 0.31880 0.45639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.75165566D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27855 -0.34528 0.06673 Iteration 1 RMS(Cart)= 0.00030769 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28667 -0.00012 -0.00050 0.00000 -0.00050 2.28617 R2 2.28665 -0.00012 -0.00050 0.00002 -0.00049 2.28616 R3 2.28665 -0.00012 -0.00052 0.00002 -0.00049 2.28616 R4 1.92490 -0.00012 -0.00011 -0.00018 -0.00029 1.92461 R5 1.92485 -0.00010 -0.00014 -0.00008 -0.00022 1.92463 R6 1.92485 -0.00011 -0.00014 -0.00008 -0.00022 1.92463 R7 3.15228 -0.00011 -0.00078 0.00000 -0.00079 3.15149 A1 1.98751 0.00000 -0.00021 0.00013 -0.00008 1.98742 A2 1.98746 0.00001 -0.00018 0.00019 0.00001 1.98747 A3 1.82554 -0.00002 0.00023 -0.00024 -0.00001 1.82554 A4 1.98756 0.00000 -0.00016 0.00011 -0.00005 1.98750 A5 1.82555 0.00000 0.00024 -0.00014 0.00009 1.82564 A6 1.82548 -0.00001 0.00022 -0.00014 0.00008 1.82556 A7 1.88269 0.00001 -0.00004 0.00010 0.00006 1.88275 A8 1.88268 0.00001 -0.00007 0.00009 0.00002 1.88270 A9 1.93781 -0.00001 0.00006 -0.00012 -0.00006 1.93775 A10 1.88275 0.00001 -0.00001 0.00003 0.00003 1.88278 A11 1.93777 -0.00001 0.00002 -0.00005 -0.00003 1.93774 A12 1.93781 0.00000 0.00004 -0.00005 -0.00001 1.93780 D1 3.14125 0.00000 0.00009 0.00004 0.00013 3.14138 D2 -1.04757 0.00000 0.00008 0.00006 0.00015 -1.04743 D3 1.04687 0.00000 0.00011 0.00004 0.00015 1.04702 D4 -1.04752 0.00000 0.00006 0.00001 0.00007 -1.04745 D5 1.04684 0.00000 0.00005 0.00004 0.00009 1.04693 D6 3.14128 0.00000 0.00008 0.00001 0.00009 3.14138 D7 1.04692 0.00000 0.00009 0.00000 0.00009 1.04701 D8 3.14128 0.00000 0.00008 0.00002 0.00011 3.14139 D9 -1.04746 0.00000 0.00011 0.00000 0.00011 -1.04735 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-1.704689D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2101 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.8759 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8731 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5959 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8787 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5963 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5924 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.87 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8697 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0282 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8736 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0262 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0281 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9802 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0216 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9811 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0187 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9795 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9823 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.984 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9822 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.245118 0.086437 1.167814 2 1 0 -1.245038 0.968164 -0.658740 3 1 0 -1.245001 -1.054561 -0.509008 4 1 0 1.093516 -0.070489 -0.948070 5 1 0 1.093438 0.856368 0.413105 6 1 0 1.093436 -0.785890 0.535186 7 5 0 -0.940141 0.000029 0.000015 8 7 0 0.727974 -0.000002 0.000079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028236 0.000000 3 H 2.028203 2.028259 0.000000 4 H 3.157657 2.575140 2.574847 0.000000 5 H 2.575117 2.574844 3.157569 1.646772 0.000000 6 H 2.574880 3.157630 2.575037 1.646769 1.646789 7 B 1.210054 1.210043 1.210043 2.244905 2.244861 8 N 2.294378 2.294376 2.294318 1.018614 1.018588 6 7 8 6 H 0.000000 7 B 2.244886 0.000000 8 N 1.018589 1.668115 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241778 -0.258008 1.142207 2 1 0 -1.241759 1.118189 -0.347700 3 1 0 -1.241678 -0.860240 -0.794524 4 1 0 1.096809 0.209170 -0.927468 5 1 0 1.096745 0.698651 0.644877 6 1 0 1.096778 -0.907793 0.282590 7 5 0 -0.936827 0.000006 -0.000012 8 7 0 0.731288 0.000000 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4668036 17.4987971 17.4986974 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (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) (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 -- -14.41342 -6.67466 -0.94738 -0.54785 -0.54783 Alpha occ. eigenvalues -- -0.50376 -0.34681 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65294 0.66862 0.78870 0.80133 Alpha virt. eigenvalues -- 0.80135 0.88738 0.95654 0.95655 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18498 1.44147 1.54900 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76066 1.76069 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27030 2.27032 2.29435 Alpha virt. eigenvalues -- 2.44308 2.44312 2.44794 2.69148 2.69151 Alpha virt. eigenvalues -- 2.72442 2.90644 2.90645 3.04018 3.16342 Alpha virt. eigenvalues -- 3.21875 3.21876 3.40165 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Beta occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54785 -0.54783 Beta occ. eigenvalues -- -0.50376 -0.34681 -0.26700 -0.26699 Beta virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22062 Beta virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Beta virt. eigenvalues -- 0.65293 0.65294 0.66862 0.78870 0.80133 Beta virt. eigenvalues -- 0.80135 0.88738 0.95654 0.95655 0.99940 Beta virt. eigenvalues -- 1.18497 1.18498 1.44147 1.54900 1.54902 Beta virt. eigenvalues -- 1.66067 1.76066 1.76069 2.00514 2.08657 Beta virt. eigenvalues -- 2.18091 2.18093 2.27030 2.27032 2.29435 Beta virt. eigenvalues -- 2.44308 2.44312 2.44794 2.69148 2.69151 Beta virt. eigenvalues -- 2.72442 2.90644 2.90645 3.04018 3.16342 Beta virt. eigenvalues -- 3.21875 3.21876 3.40165 3.40167 3.63707 Beta virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766704 -0.020037 -0.020041 0.003399 -0.001437 -0.001440 2 H -0.020037 0.766697 -0.020035 -0.001437 -0.001440 0.003399 3 H -0.020041 -0.020035 0.766720 -0.001440 0.003400 -0.001437 4 H 0.003399 -0.001437 -0.001440 0.418966 -0.021357 -0.021357 5 H -0.001437 -0.001440 0.003400 -0.021357 0.418959 -0.021354 6 H -0.001440 0.003399 -0.001437 -0.021357 -0.021354 0.418954 7 B 0.417345 0.417345 0.417342 -0.017533 -0.017534 -0.017532 8 N -0.027544 -0.027545 -0.027550 0.338484 0.338486 0.338489 7 8 1 H 0.417345 -0.027544 2 H 0.417345 -0.027545 3 H 0.417342 -0.027550 4 H -0.017533 0.338484 5 H -0.017534 0.338486 6 H -0.017532 0.338489 7 B 3.582106 0.182833 8 N 0.182833 6.475951 Mulliken atomic charges: 1 1 H -0.116948 2 H -0.116947 3 H -0.116958 4 H 0.302275 5 H 0.302277 6 H 0.302278 7 B 0.035628 8 N -0.591604 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315225 8 N 0.315225 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 H 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 B 0.000000 0.000000 8 N 0.000000 0.000000 Mulliken atomic spin densities: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B 0.000000 8 N 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 117.9550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5649 Y= 0.0001 Z= 0.0000 Tot= 5.5649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5749 ZZ= -15.5751 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3556 YY= 0.1779 ZZ= 0.1777 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3929 YYY= -0.9829 ZZZ= -1.2516 XYY= 8.1088 XXY= 0.0000 XXZ= -0.0002 XZZ= 8.1088 YZZ= 0.9832 YYZ= 1.2520 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7254 YYYY= -34.2966 ZZZZ= -34.2963 XXXY= -0.0002 XXXZ= -0.0003 YYYX= -0.4841 YYYZ= 0.0001 ZZZX= -0.6175 ZZZY= 0.0000 XXYY= -23.5238 XXZZ= -23.5238 YYZZ= -11.4322 XXYZ= -0.0001 YYXZ= 0.6172 ZZXY= 0.4839 N-N= 4.043463138879D+01 E-N=-4.094337597458D+02 KE= 1.235495500180D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 B(11) 0.00000 0.00000 0.00000 0.00000 8 N(14) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP64|FOpt|UB3LYP|6-31G(d,p)|B1H6N1|MS408|05-Dec-2012|0| |# opt ub3lyp/6-31g(d,p) geom=connectivity||nh3bh3 optimise||0,1|H,-1. 2451184304,0.0864368247,1.1678140515|H,-1.2450382403,0.9681635648,-0.6 587398092|H,-1.2450014648,-1.054560708,-0.5090083855|H,1.0935156002,-0 .070488629,-0.9480696312|H,1.0934380374,0.8563676835,0.4131045837|H,1. 0934356037,-0.7858904238,0.5351860485|B,-0.9401411054,0.0000292413,0.0 000152442|N,0.7279739996,-0.0000015535,0.000078898||Version=EM64W-G09R evC.01|State=1-A|HF=-83.2246899|S2=0.|S2-1=0.|S2A=0.|RMSD=6.280e-009|R MSF=5.844e-005|Dipole=2.1893957,-0.0000001,0.0000572|Quadrupole=-0.264 4145,0.1322719,0.1321426,-0.0000808,-0.0000838,-0.0000274|PG=C01 [X(B1 H6N1)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 17:20:16 2012.