Entering Link 1 = C:\G09W\l1.exe PID= 2448. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 08-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\Desktop\mini project\ab_opt_1.chk -------------------------------------- # opt b3lyp/6-31g(d) 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=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; -------- ab opt 1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -3.03169 0.04944 0. H -3.03168 1.56265 -0.87365 H -4.45835 1.05827 0. H -3.23006 2.79358 1.25643 H -3.23328 1.28094 2.13105 H -1.80501 1.7825 1.25838 B -2.87501 1.78421 1.2574 N -3.38835 1.05825 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.07 estimate D2E/DX2 ! ! R2 R(2,8) 1.07 estimate D2E/DX2 ! ! R3 R(3,8) 1.07 estimate D2E/DX2 ! ! R4 R(4,7) 1.07 estimate D2E/DX2 ! ! R5 R(5,7) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(4,7,5) 109.4713 estimate D2E/DX2 ! ! A2 A(4,7,6) 109.4712 estimate D2E/DX2 ! ! A3 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(5,7,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,8,2) 109.4712 estimate D2E/DX2 ! ! A8 A(1,8,3) 109.4712 estimate D2E/DX2 ! ! A9 A(1,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(2,8,3) 109.4712 estimate D2E/DX2 ! ! A11 A(2,8,7) 109.4713 estimate D2E/DX2 ! ! A12 A(3,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.8889 estimate D2E/DX2 ! ! D2 D(4,7,8,2) 59.8889 estimate D2E/DX2 ! ! D3 D(4,7,8,3) -60.1111 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.1111 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 179.8889 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 59.8889 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.8889 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -60.1111 estimate D2E/DX2 ! ! D9 D(6,7,8,3) 179.8889 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 -3.031695 0.049442 0.000000 2 1 0 -3.031677 1.562651 -0.873652 3 1 0 -4.458349 1.058266 0.000000 4 1 0 -3.230064 2.793582 1.256427 5 1 0 -3.233276 1.280940 2.131055 6 1 0 -1.805009 1.782502 1.258384 7 5 0 -2.875007 1.784209 1.257405 8 7 0 -3.388349 1.058252 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747303 1.747303 0.000000 4 H 3.024609 2.468154 2.469538 0.000000 5 H 2.469538 3.024610 2.468154 1.747303 0.000000 6 H 2.468154 2.469539 3.024610 1.747303 1.747303 7 B 2.148263 2.148263 2.148263 1.070000 1.070000 8 N 1.070000 1.070000 1.070000 2.148263 2.148263 6 7 8 6 H 0.000000 7 B 1.070000 0.000000 8 N 2.148263 1.540000 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.092573 -1.004549 1.041111 2 1 0 -0.823679 0.582445 1.041111 3 1 0 0.916252 0.422104 1.041111 4 1 0 0.090625 1.004727 -1.212222 5 1 0 0.824807 -0.580847 -1.212222 6 1 0 -0.915431 -0.423880 -1.212222 7 5 0 0.000000 0.000000 -0.855556 8 7 0 0.000000 0.000000 0.684444 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231571 19.8877547 19.8877547 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.3267007328 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 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: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state of the initial guess is 1-A. 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 ints in memory in canonical form, NReq=1352923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1693022123 A.U. after 11 cycles Convg = 0.9363D-08 -V/T = 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42440 -6.61238 -0.93412 -0.54011 -0.54011 Alpha occ. eigenvalues -- -0.51687 -0.36351 -0.26237 -0.26237 Alpha virt. eigenvalues -- 0.01502 0.08681 0.08681 0.22799 0.25943 Alpha virt. eigenvalues -- 0.25943 0.31053 0.44682 0.44682 0.50037 Alpha virt. eigenvalues -- 0.66432 0.69784 0.69784 0.78518 0.80694 Alpha virt. eigenvalues -- 0.80694 0.87979 1.04049 1.04049 1.21863 Alpha virt. eigenvalues -- 1.31414 1.31414 1.45983 1.83010 1.83010 Alpha virt. eigenvalues -- 1.83170 2.15465 2.15465 2.26970 2.26970 Alpha virt. eigenvalues -- 2.46684 3.61072 3.74924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.397279 -0.019789 -0.019789 0.005079 -0.002665 -0.002691 2 H -0.019789 0.397279 -0.019789 -0.002691 0.005079 -0.002665 3 H -0.019789 -0.019789 0.397279 -0.002665 -0.002691 0.005079 4 H 0.005079 -0.002691 -0.002665 0.687138 -0.017053 -0.017053 5 H -0.002665 0.005079 -0.002691 -0.017053 0.687138 -0.017053 6 H -0.002691 -0.002665 0.005079 -0.017053 -0.017053 0.687138 7 B -0.026825 -0.026825 -0.026825 0.431981 0.431981 0.431981 8 N 0.306588 0.306588 0.306588 -0.030127 -0.030127 -0.030127 7 8 1 H -0.026825 0.306588 2 H -0.026825 0.306588 3 H -0.026825 0.306588 4 H 0.431981 -0.030127 5 H 0.431981 -0.030127 6 H 0.431981 -0.030127 7 B 3.742163 0.236486 8 N 0.236486 6.664624 Mulliken atomic charges: 1 1 H 0.362813 2 H 0.362813 3 H 0.362813 4 H -0.054610 5 H -0.054610 6 H -0.054610 7 B -0.194118 8 N -0.730492 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.357947 8 N 0.357947 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 107.7803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5151 Tot= 5.5151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7186 YY= -14.7186 ZZ= -16.0785 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4533 YY= 0.4533 ZZ= -0.9066 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4678 YYY= -1.6615 ZZZ= 14.8907 XYY= -0.4678 XXY= 1.6615 XXZ= 7.1671 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1671 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.1017 YYYY= -29.1017 ZZZZ= -94.2952 XXXY= 0.0000 XXXZ= 0.2896 YYYX= 0.0000 YYYZ= -1.0165 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7006 XXZZ= -20.1684 YYZZ= -20.1684 XXYZ= 1.0165 YYXZ= -0.2896 ZZXY= 0.0000 N-N= 4.232670073284D+01 E-N=-2.770386924109D+02 KE= 8.270627637060D+01 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 -0.015270736 0.032522048 -0.006144793 2 1 -0.015258049 -0.021591747 0.025092346 3 1 0.035752237 -0.003543421 -0.006152981 4 1 -0.033034691 0.083432476 -0.006097370 5 1 -0.033297429 -0.046811498 0.069205576 6 1 0.089672370 -0.003613760 -0.005937485 7 5 -0.010507968 -0.014860114 -0.025738717 8 7 -0.018055734 -0.025533984 -0.044226576 ------------------------------------------------------------------- Cartesian Forces: Max 0.089672370 RMS 0.036618506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089672555 RMS 0.032757434 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. Eigenvalues --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.372301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.00125149D-02 EMin= 3.69149203D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.06262215 RMS(Int)= 0.00098754 Iteration 2 RMS(Cart)= 0.00139544 RMS(Int)= 0.00017945 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00017944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017944 ClnCor: largest displacement from symmetrization is 1.66D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03575 0.00000 -0.05950 -0.05950 1.96251 R2 2.02201 -0.03575 0.00000 -0.05950 -0.05950 1.96251 R3 2.02201 -0.03575 0.00000 -0.05950 -0.05950 1.96251 R4 2.02201 0.08967 0.00000 0.14924 0.14924 2.17124 R5 2.02201 0.08967 0.00000 0.14924 0.14924 2.17124 R6 2.02201 0.08967 0.00000 0.14924 0.14924 2.17124 R7 2.91018 0.03850 0.00000 0.07978 0.07978 2.98996 A1 1.91063 0.00702 0.00000 0.02248 0.02219 1.93283 A2 1.91063 0.00702 0.00000 0.02248 0.02219 1.93283 A3 1.91063 -0.00702 0.00000 -0.02248 -0.02275 1.88788 A4 1.91063 0.00702 0.00000 0.02248 0.02219 1.93283 A5 1.91063 -0.00702 0.00000 -0.02248 -0.02275 1.88788 A6 1.91063 -0.00702 0.00000 -0.02248 -0.02275 1.88788 A7 1.91063 -0.00718 0.00000 -0.02297 -0.02323 1.88740 A8 1.91063 -0.00718 0.00000 -0.02297 -0.02323 1.88740 A9 1.91063 0.00718 0.00000 0.02297 0.02270 1.93333 A10 1.91063 -0.00718 0.00000 -0.02297 -0.02323 1.88740 A11 1.91063 0.00718 0.00000 0.02297 0.02270 1.93333 A12 1.91063 0.00718 0.00000 0.02297 0.02270 1.93333 D1 3.13965 0.00001 0.00000 0.00005 0.00005 3.13971 D2 1.04526 0.00001 0.00000 0.00005 0.00005 1.04531 D3 -1.04914 0.00001 0.00000 0.00005 0.00005 -1.04908 D4 -1.04914 0.00001 0.00000 0.00005 0.00005 -1.04908 D5 3.13965 0.00001 0.00000 0.00005 0.00005 3.13971 D6 1.04526 0.00001 0.00000 0.00005 0.00005 1.04531 D7 1.04526 0.00001 0.00000 0.00005 0.00005 1.04531 D8 -1.04914 0.00001 0.00000 0.00005 0.00005 -1.04908 D9 3.13965 0.00001 0.00000 0.00005 0.00005 3.13971 Item Value Threshold Converged? Maximum Force 0.089673 0.000450 NO RMS Force 0.032757 0.000300 NO Maximum Displacement 0.164348 0.001800 NO RMS Displacement 0.062304 0.001200 NO Predicted change in Energy=-3.571886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.059192 0.067272 -0.034554 2 1 0 -3.059129 1.523781 -0.875488 3 1 0 -4.432375 1.038331 -0.034581 4 1 0 -3.260208 2.875169 1.254036 5 1 0 -3.263641 1.238231 2.200515 6 1 0 -1.718040 1.781043 1.256126 7 5 0 -2.866713 1.795938 1.277720 8 7 0 -3.394128 1.050080 -0.014155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.681840 0.000000 3 H 1.681840 1.681840 0.000000 4 H 3.095991 2.530129 2.531498 0.000000 5 H 2.531498 3.095991 2.530129 1.890873 0.000000 6 H 2.530129 2.531498 3.095991 1.890873 1.890873 7 B 2.178852 2.178852 2.178852 1.148973 1.148973 8 N 1.038514 1.038514 1.038514 2.226475 2.226475 6 7 8 6 H 0.000000 7 B 1.148973 0.000000 8 N 2.226475 1.582217 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.089077 -0.966917 1.069835 2 1 0 -0.792836 0.560601 1.069835 3 1 0 0.881913 0.406315 1.069835 4 1 0 0.098098 1.087279 -1.238931 5 1 0 0.892563 -0.628595 -1.238931 6 1 0 -0.990661 -0.458684 -1.238931 7 5 0 0.000000 0.000000 -0.880686 8 7 0 0.000000 0.000000 0.701531 --------------------------------------------------------------------- Rotational constants (GHZ): 78.3035833 18.8897256 18.8897256 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4999868764 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 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: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) 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 ints in memory in canonical form, NReq=1352923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2043389952 A.U. after 10 cycles Convg = 0.5061D-08 -V/T = 2.0084 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 -0.005789236 0.012930030 -0.001967356 2 1 -0.005771886 -0.008181148 0.010213990 3 1 0.014120267 -0.001129803 -0.001978144 4 1 -0.013540620 0.029984286 -0.004905173 5 1 -0.013626287 -0.019179764 0.023514409 6 1 0.032782925 -0.002862485 -0.004853094 7 5 0.001328225 0.001878344 0.003253417 8 7 -0.009503387 -0.013439461 -0.023278049 ------------------------------------------------------------------- Cartesian Forces: Max 0.032782925 RMS 0.014085737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032902699 RMS 0.012663040 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= -3.50D-02 DEPred=-3.57D-02 R= 9.81D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05567 0.05567 0.06045 0.06045 Eigenvalues --- 0.15664 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16130 0.27678 0.37096 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.389091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.78730652D-03 EMin= 3.69149180D-03 Quartic linear search produced a step of 0.82829. Iteration 1 RMS(Cart)= 0.05675461 RMS(Int)= 0.00247338 Iteration 2 RMS(Cart)= 0.00309529 RMS(Int)= 0.00104178 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00104174 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104174 ClnCor: largest displacement from symmetrization is 4.76D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96251 -0.01406 -0.04928 -0.00170 -0.05099 1.91152 R2 1.96251 -0.01406 -0.04928 -0.00170 -0.05099 1.91152 R3 1.96251 -0.01406 -0.04928 -0.00170 -0.05099 1.91152 R4 2.17124 0.03290 0.12361 -0.00733 0.11628 2.28752 R5 2.17124 0.03290 0.12361 -0.00733 0.11628 2.28752 R6 2.17124 0.03290 0.12361 -0.00733 0.11628 2.28752 R7 2.98996 0.02083 0.06608 0.04229 0.10837 3.09833 A1 1.93283 0.00530 0.01838 0.03456 0.05051 1.98334 A2 1.93283 0.00530 0.01838 0.03456 0.05051 1.98334 A3 1.88788 -0.00557 -0.01885 -0.03636 -0.05718 1.83069 A4 1.93283 0.00530 0.01838 0.03456 0.05051 1.98334 A5 1.88788 -0.00557 -0.01885 -0.03636 -0.05718 1.83069 A6 1.88788 -0.00557 -0.01885 -0.03636 -0.05718 1.83069 A7 1.88740 -0.00255 -0.01925 -0.00163 -0.02126 1.86614 A8 1.88740 -0.00255 -0.01925 -0.00163 -0.02126 1.86614 A9 1.93333 0.00243 0.01880 0.00155 0.01994 1.95327 A10 1.88740 -0.00255 -0.01925 -0.00163 -0.02126 1.86614 A11 1.93333 0.00243 0.01880 0.00155 0.01994 1.95327 A12 1.93333 0.00243 0.01880 0.00155 0.01994 1.95327 D1 3.13971 0.00001 0.00004 0.00222 0.00226 -3.14122 D2 1.04531 0.00001 0.00004 0.00222 0.00226 1.04757 D3 -1.04908 0.00001 0.00004 0.00222 0.00226 -1.04682 D4 -1.04908 0.00001 0.00004 0.00222 0.00226 -1.04682 D5 3.13971 0.00001 0.00004 0.00222 0.00226 -3.14122 D6 1.04531 0.00001 0.00004 0.00222 0.00226 1.04757 D7 1.04531 0.00001 0.00004 0.00222 0.00226 1.04757 D8 -1.04908 0.00001 0.00004 0.00222 0.00226 -1.04682 D9 3.13971 0.00001 0.00004 0.00222 0.00226 -3.14122 Item Value Threshold Converged? Maximum Force 0.032903 0.000450 NO RMS Force 0.012663 0.000300 NO Maximum Displacement 0.140918 0.001800 NO RMS Displacement 0.056371 0.001200 NO Predicted change in Energy=-6.258447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.081135 0.086161 -0.057008 2 1 0 -3.079053 1.493462 -0.870357 3 1 0 -4.407252 1.026081 -0.058272 4 1 0 -3.296944 2.941275 1.234113 5 1 0 -3.298826 1.186827 2.247802 6 1 0 -1.643469 1.770088 1.235252 7 5 0 -2.850108 1.819421 1.318395 8 7 0 -3.396639 1.046530 -0.020304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.625435 0.000000 3 H 1.625435 1.625435 0.000000 4 H 3.140898 2.563675 2.563398 0.000000 5 H 2.563398 3.140898 2.563675 2.026243 0.000000 6 H 2.563675 2.563398 3.140898 2.026243 2.026243 7 B 2.224701 2.224701 2.224701 1.210505 1.210505 8 N 1.011533 1.011533 1.011533 2.274545 2.274545 6 7 8 6 H 0.000000 7 B 1.210505 0.000000 8 N 2.274545 1.639564 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.084857 -0.934601 1.095139 2 1 0 -0.766960 0.540788 1.095139 3 1 0 0.851816 0.393812 1.095139 4 1 0 0.106216 1.165020 -1.233020 5 1 0 0.955829 -0.674496 -1.233020 6 1 0 -1.062045 -0.490524 -1.233020 7 5 0 0.000000 0.000000 -0.921942 8 7 0 0.000000 0.000000 0.717622 --------------------------------------------------------------------- Rotational constants (GHZ): 74.3150031 17.9317732 17.9317732 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7975609649 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 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: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) 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 ints in memory in canonical form, NReq=1352923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2127659344 A.U. after 10 cycles Convg = 0.5621D-08 -V/T = 2.0097 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 0.003404787 -0.007715859 0.001135045 2 1 0.003429132 0.004823742 -0.006114568 3 1 -0.008409494 0.000663976 0.001120233 4 1 -0.000167133 0.000586568 0.000066191 5 1 -0.000166755 -0.000236232 0.000541077 6 1 0.000608734 0.000038345 0.000065954 7 5 0.001883353 0.002663393 0.004613175 8 7 -0.000582624 -0.000823933 -0.001427107 ------------------------------------------------------------------- Cartesian Forces: Max 0.008409494 RMS 0.003249053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008346377 RMS 0.003082128 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= -8.43D-03 DEPred=-6.26D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 2.83D-01 DXNew= 8.4853D-01 8.4939D-01 Trust test= 1.35D+00 RLast= 2.83D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05359 0.05359 0.06634 0.06634 Eigenvalues --- 0.14744 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16198 0.23440 0.34340 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.419121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.19005042D-04 EMin= 3.69148620D-03 Quartic linear search produced a step of -0.03523. Iteration 1 RMS(Cart)= 0.00984198 RMS(Int)= 0.00006960 Iteration 2 RMS(Cart)= 0.00005967 RMS(Int)= 0.00003747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003747 ClnCor: largest displacement from symmetrization is 1.15D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91152 0.00835 0.00180 0.01809 0.01989 1.93141 R2 1.91152 0.00835 0.00180 0.01809 0.01989 1.93141 R3 1.91152 0.00835 0.00180 0.01809 0.01989 1.93141 R4 2.28752 0.00060 -0.00410 0.00966 0.00556 2.29308 R5 2.28752 0.00060 -0.00410 0.00966 0.00556 2.29308 R6 2.28752 0.00060 -0.00410 0.00966 0.00556 2.29308 R7 3.09833 0.00647 -0.00382 0.02811 0.02429 3.12262 A1 1.98334 -0.00014 -0.00178 0.00160 -0.00009 1.98325 A2 1.98334 -0.00014 -0.00178 0.00160 -0.00009 1.98325 A3 1.83069 0.00017 0.00201 -0.00197 0.00011 1.83081 A4 1.98334 -0.00014 -0.00178 0.00160 -0.00009 1.98325 A5 1.83069 0.00017 0.00201 -0.00197 0.00011 1.83081 A6 1.83069 0.00017 0.00201 -0.00197 0.00011 1.83081 A7 1.86614 0.00158 0.00075 0.00803 0.00875 1.87489 A8 1.86614 0.00158 0.00075 0.00803 0.00875 1.87489 A9 1.95327 -0.00146 -0.00070 -0.00739 -0.00812 1.94515 A10 1.86614 0.00158 0.00075 0.00803 0.00875 1.87489 A11 1.95327 -0.00146 -0.00070 -0.00739 -0.00812 1.94515 A12 1.95327 -0.00146 -0.00070 -0.00739 -0.00812 1.94515 D1 -3.14122 0.00000 -0.00008 0.00012 0.00004 -3.14118 D2 1.04757 0.00000 -0.00008 0.00012 0.00004 1.04761 D3 -1.04682 0.00000 -0.00008 0.00012 0.00004 -1.04679 D4 -1.04682 0.00000 -0.00008 0.00012 0.00004 -1.04679 D5 -3.14122 0.00000 -0.00008 0.00012 0.00004 -3.14118 D6 1.04757 0.00000 -0.00008 0.00012 0.00004 1.04761 D7 1.04757 0.00000 -0.00008 0.00012 0.00004 1.04761 D8 -1.04682 0.00000 -0.00008 0.00012 0.00004 -1.04679 D9 -3.14122 0.00000 -0.00008 0.00012 0.00004 -3.14118 Item Value Threshold Converged? Maximum Force 0.008346 0.000450 NO RMS Force 0.003082 0.000300 NO Maximum Displacement 0.025630 0.001800 NO RMS Displacement 0.009827 0.001200 NO Predicted change in Energy=-3.721884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.076584 0.073384 -0.056874 2 1 0 -3.074437 1.499922 -0.881354 3 1 0 -4.420815 1.026182 -0.058177 4 1 0 -3.296425 2.946233 1.237853 5 1 0 -3.298283 1.187569 2.253967 6 1 0 -1.638968 1.772256 1.238977 7 5 0 -2.848549 1.821624 1.322212 8 7 0 -3.399365 1.042674 -0.026983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647659 0.000000 3 H 1.647659 1.647659 0.000000 4 H 3.158783 2.575293 2.574984 0.000000 5 H 2.574984 3.158783 2.575293 2.031105 0.000000 6 H 2.575293 2.574984 3.158783 2.031105 2.031105 7 B 2.238352 2.238352 2.238352 1.213447 1.213447 8 N 1.022059 1.022059 1.022059 2.287782 2.287782 6 7 8 6 H 0.000000 7 B 1.213447 0.000000 8 N 2.287782 1.652419 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.085995 -0.947382 1.097848 2 1 0 -0.777459 0.548165 1.097848 3 1 0 0.863454 0.399217 1.097848 4 1 0 0.106489 1.167814 -1.240273 5 1 0 0.958112 -0.676129 -1.240273 6 1 0 -1.064601 -0.491685 -1.240273 7 5 0 0.000000 0.000000 -0.928305 8 7 0 0.000000 0.000000 0.724114 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3103203 17.6933929 17.6933929 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5071217061 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 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: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) 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 ints in memory in canonical form, NReq=1352923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2131390925 A.U. after 9 cycles Convg = 0.5986D-08 -V/T = 2.0106 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 -0.000178906 0.001104981 0.000351140 2 1 -0.000174551 -0.000251483 0.001132509 3 1 0.001101426 0.000204262 0.000348463 4 1 0.000184900 -0.000778763 -0.000145354 5 1 0.000186797 0.000262166 -0.000747104 6 1 -0.000795861 -0.000083244 -0.000146508 7 5 0.001433822 0.002027677 0.003512073 8 7 -0.001757628 -0.002485595 -0.004305218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004305218 RMS 0.001477872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003028924 RMS 0.000754338 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.73D-04 DEPred=-3.72D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 4.79D-02 DXNew= 1.4270D+00 1.4380D-01 Trust test= 1.00D+00 RLast= 4.79D-02 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05443 0.05443 0.06633 0.06633 Eigenvalues --- 0.13757 0.15567 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20833 0.35485 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.497231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.89651704D-05 EMin= 3.69148533D-03 Quartic linear search produced a step of 0.01572. Iteration 1 RMS(Cart)= 0.00206407 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 9.63D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93141 -0.00111 0.00031 -0.00203 -0.00172 1.92969 R2 1.93141 -0.00111 0.00031 -0.00203 -0.00172 1.92969 R3 1.93141 -0.00111 0.00031 -0.00203 -0.00172 1.92969 R4 2.29308 -0.00078 0.00009 -0.00050 -0.00042 2.29267 R5 2.29308 -0.00078 0.00009 -0.00050 -0.00042 2.29267 R6 2.29308 -0.00078 0.00009 -0.00050 -0.00042 2.29267 R7 3.12262 0.00303 0.00038 0.01375 0.01413 3.13675 A1 1.98325 0.00026 0.00000 0.00202 0.00201 1.98526 A2 1.98325 0.00026 0.00000 0.00202 0.00201 1.98526 A3 1.83081 -0.00032 0.00000 -0.00248 -0.00249 1.82832 A4 1.98325 0.00026 0.00000 0.00202 0.00201 1.98526 A5 1.83081 -0.00032 0.00000 -0.00248 -0.00249 1.82832 A6 1.83081 -0.00032 0.00000 -0.00248 -0.00249 1.82832 A7 1.87489 0.00035 0.00014 0.00270 0.00283 1.87772 A8 1.87489 0.00035 0.00014 0.00270 0.00283 1.87772 A9 1.94515 -0.00033 -0.00013 -0.00252 -0.00265 1.94250 A10 1.87489 0.00035 0.00014 0.00270 0.00283 1.87772 A11 1.94515 -0.00033 -0.00013 -0.00252 -0.00265 1.94250 A12 1.94515 -0.00033 -0.00013 -0.00252 -0.00265 1.94250 D1 -3.14118 0.00000 0.00000 0.00043 0.00043 -3.14075 D2 1.04761 0.00000 0.00000 0.00043 0.00043 1.04804 D3 -1.04679 0.00000 0.00000 0.00043 0.00043 -1.04635 D4 -1.04679 0.00000 0.00000 0.00043 0.00043 -1.04635 D5 -3.14118 0.00000 0.00000 0.00043 0.00043 -3.14075 D6 1.04761 0.00000 0.00000 0.00043 0.00043 1.04804 D7 1.04761 0.00000 0.00000 0.00043 0.00043 1.04804 D8 -1.04679 0.00000 0.00000 0.00043 0.00043 -1.04635 D9 -3.14118 0.00000 0.00000 0.00043 0.00043 -3.14075 Item Value Threshold Converged? Maximum Force 0.003029 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.005837 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-2.952512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.077002 0.072800 -0.057396 2 1 0 -3.074449 1.499474 -0.882121 3 1 0 -4.421226 1.026024 -0.058948 4 1 0 -3.296582 2.947023 1.238455 5 1 0 -3.298111 1.187463 2.254952 6 1 0 -1.638171 1.772719 1.239378 7 5 0 -2.847288 1.823408 1.325301 8 7 0 -3.400597 1.040932 -0.029999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647901 0.000000 3 H 1.647901 1.647901 0.000000 4 H 3.160475 2.577127 2.576493 0.000000 5 H 2.576493 3.160475 2.577127 2.032072 0.000000 6 H 2.577127 2.576493 3.160475 2.032072 2.032072 7 B 2.242598 2.242598 2.242598 1.213226 1.213226 8 N 1.021149 1.021149 1.021149 2.291937 2.291937 6 7 8 6 H 0.000000 7 B 1.213226 0.000000 8 N 2.291937 1.659897 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.085760 -0.947543 1.098298 2 1 0 -0.777717 0.548042 1.098298 3 1 0 0.863477 0.399501 1.098298 4 1 0 0.106740 1.168352 -1.241475 5 1 0 0.958452 -0.676616 -1.241475 6 1 0 -1.065192 -0.491736 -1.241475 7 5 0 0.000000 0.000000 -0.932479 8 7 0 0.000000 0.000000 0.727418 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2596959 17.5905581 17.5905581 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4504023164 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 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: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) 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 ints in memory in canonical form, NReq=1352923. SCF Done: E(RB3LYP) = -83.2131841620 A.U. after 7 cycles Convg = 0.6202D-08 -V/T = 2.0106 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 -0.000093313 0.000525242 0.000155019 2 1 -0.000089923 -0.000130771 0.000532381 3 1 0.000526309 0.000090695 0.000152939 4 1 0.000211813 -0.000755378 -0.000090681 5 1 0.000211443 0.000299424 -0.000699514 6 1 -0.000782783 -0.000052480 -0.000090446 7 5 0.000881964 0.001247252 0.002160325 8 7 -0.000865511 -0.001223985 -0.002120024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160325 RMS 0.000830139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001567286 RMS 0.000443091 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.51D-05 DEPred=-2.95D-05 R= 1.53D+00 SS= 1.41D+00 RLast= 1.69D-02 DXNew= 1.4270D+00 5.0782D-02 Trust test= 1.53D+00 RLast= 1.69D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00369 0.05471 0.05471 0.06658 0.06658 Eigenvalues --- 0.08710 0.15503 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19323 0.31767 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.466531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.43393399D-05. DIIS coeffs: 2.11989 -1.11989 Iteration 1 RMS(Cart)= 0.00223482 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 ClnCor: largest displacement from symmetrization is 6.51D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92969 -0.00053 -0.00193 0.00023 -0.00170 1.92799 R2 1.92969 -0.00053 -0.00193 0.00023 -0.00170 1.92799 R3 1.92969 -0.00053 -0.00193 0.00023 -0.00170 1.92799 R4 2.29267 -0.00077 -0.00047 -0.00237 -0.00283 2.28983 R5 2.29267 -0.00077 -0.00047 -0.00237 -0.00283 2.28983 R6 2.29267 -0.00077 -0.00047 -0.00237 -0.00283 2.28983 R7 3.13675 0.00157 0.01582 0.00018 0.01600 3.15275 A1 1.98526 0.00019 0.00226 0.00059 0.00283 1.98809 A2 1.98526 0.00019 0.00226 0.00059 0.00283 1.98809 A3 1.82832 -0.00023 -0.00278 -0.00073 -0.00352 1.82480 A4 1.98526 0.00019 0.00226 0.00059 0.00283 1.98809 A5 1.82832 -0.00023 -0.00278 -0.00073 -0.00352 1.82480 A6 1.82832 -0.00023 -0.00278 -0.00073 -0.00352 1.82480 A7 1.87772 0.00015 0.00317 -0.00021 0.00295 1.88067 A8 1.87772 0.00015 0.00317 -0.00021 0.00295 1.88067 A9 1.94250 -0.00015 -0.00297 0.00020 -0.00278 1.93972 A10 1.87772 0.00015 0.00317 -0.00021 0.00295 1.88067 A11 1.94250 -0.00015 -0.00297 0.00020 -0.00278 1.93972 A12 1.94250 -0.00015 -0.00297 0.00020 -0.00278 1.93972 D1 -3.14075 0.00000 0.00049 0.00001 0.00049 -3.14026 D2 1.04804 0.00000 0.00049 0.00001 0.00049 1.04853 D3 -1.04635 0.00000 0.00049 0.00001 0.00049 -1.04586 D4 -1.04635 0.00000 0.00049 0.00001 0.00049 -1.04586 D5 -3.14075 0.00000 0.00049 0.00001 0.00049 -3.14026 D6 1.04804 0.00000 0.00049 0.00001 0.00049 1.04853 D7 1.04804 0.00000 0.00049 0.00001 0.00049 1.04853 D8 -1.04635 0.00000 0.00049 0.00001 0.00049 -1.04586 D9 -3.14075 0.00000 0.00049 0.00001 0.00049 -3.14026 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.007428 0.001800 NO RMS Displacement 0.002234 0.001200 NO Predicted change in Energy=-2.050717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.077373 0.072237 -0.057763 2 1 0 -3.074360 1.499112 -0.882792 3 1 0 -4.421633 1.025975 -0.059598 4 1 0 -3.296493 2.946791 1.238923 5 1 0 -3.297649 1.187721 2.254985 6 1 0 -1.638419 1.773122 1.239618 7 5 0 -2.845684 1.825677 1.329231 8 7 0 -3.401815 1.039209 -0.032984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.648227 0.000000 3 H 1.648227 1.648227 0.000000 4 H 3.161087 2.578138 2.577136 0.000000 5 H 2.577136 3.161087 2.578138 2.031430 0.000000 6 H 2.578138 2.577136 3.161087 2.031430 2.031430 7 B 2.247662 2.247662 2.247662 1.211726 1.211726 8 N 1.020251 1.020251 1.020251 2.295149 2.295149 6 7 8 6 H 0.000000 7 B 1.211726 0.000000 8 N 2.295149 1.668366 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.085497 -0.947756 1.098838 2 1 0 -0.778032 0.547920 1.098838 3 1 0 0.863529 0.399836 1.098838 4 1 0 0.106934 1.167962 -1.241926 5 1 0 0.958018 -0.676588 -1.241926 6 1 0 -1.064952 -0.491373 -1.241926 7 5 0 0.000000 0.000000 -0.937442 8 7 0 0.000000 0.000000 0.730924 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2761350 17.4811526 17.4811526 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3962440583 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 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: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) 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 ints in memory in canonical form, NReq=1352923. SCF Done: E(RB3LYP) = -83.2132061132 A.U. after 8 cycles Convg = 0.1281D-08 -V/T = 2.0106 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 -0.000017629 -0.000038538 -0.000047911 2 1 -0.000015076 -0.000024027 -0.000057331 3 1 -0.000030459 -0.000026759 -0.000049474 4 1 0.000072959 -0.000209481 -0.000006016 5 1 0.000069519 0.000101965 -0.000184423 6 1 -0.000221820 -0.000004688 -0.000003907 7 5 0.000114532 0.000161968 0.000280539 8 7 0.000027975 0.000039561 0.000068523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280539 RMS 0.000108991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000220511 RMS 0.000080635 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 1 2 3 4 5 6 DE= -2.20D-05 DEPred=-2.05D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 2.00D-02 DXNew= 1.4270D+00 6.0111D-02 Trust test= 1.07D+00 RLast= 2.00D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00369 0.05500 0.05500 0.06693 0.06693 Eigenvalues --- 0.08453 0.15828 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18946 0.26963 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.467831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.73692270D-07. DIIS coeffs: 1.38605 -0.75514 0.36909 Iteration 1 RMS(Cart)= 0.00038551 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000166 ClnCor: largest displacement from symmetrization is 2.83D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92799 0.00003 -0.00002 0.00008 0.00006 1.92805 R2 1.92799 0.00003 -0.00002 0.00008 0.00006 1.92805 R3 1.92799 0.00003 -0.00002 0.00008 0.00006 1.92805 R4 2.28983 -0.00022 -0.00094 -0.00003 -0.00097 2.28886 R5 2.28983 -0.00022 -0.00094 -0.00003 -0.00097 2.28886 R6 2.28983 -0.00022 -0.00094 -0.00003 -0.00097 2.28886 R7 3.15275 0.00011 0.00096 0.00039 0.00135 3.15410 A1 1.98809 0.00003 0.00035 -0.00003 0.00032 1.98841 A2 1.98809 0.00003 0.00035 -0.00003 0.00032 1.98841 A3 1.82480 -0.00003 -0.00044 0.00004 -0.00040 1.82440 A4 1.98809 0.00003 0.00035 -0.00003 0.00032 1.98841 A5 1.82480 -0.00003 -0.00044 0.00004 -0.00040 1.82440 A6 1.82480 -0.00003 -0.00044 0.00004 -0.00040 1.82440 A7 1.88067 -0.00005 0.00009 -0.00037 -0.00027 1.88040 A8 1.88067 -0.00005 0.00009 -0.00037 -0.00027 1.88040 A9 1.93972 0.00005 -0.00009 0.00035 0.00025 1.93997 A10 1.88067 -0.00005 0.00009 -0.00037 -0.00027 1.88040 A11 1.93972 0.00005 -0.00009 0.00035 0.00025 1.93997 A12 1.93972 0.00005 -0.00009 0.00035 0.00025 1.93997 D1 -3.14026 0.00000 0.00003 -0.00004 -0.00001 -3.14026 D2 1.04853 0.00000 0.00003 -0.00004 -0.00001 1.04853 D3 -1.04586 0.00000 0.00003 -0.00004 -0.00001 -1.04587 D4 -1.04586 0.00000 0.00003 -0.00004 -0.00001 -1.04587 D5 -3.14026 0.00000 0.00003 -0.00004 -0.00001 -3.14026 D6 1.04853 0.00000 0.00003 -0.00004 -0.00001 1.04853 D7 1.04853 0.00000 0.00003 -0.00004 -0.00001 1.04853 D8 -1.04586 0.00000 0.00003 -0.00004 -0.00001 -1.04587 D9 -3.14026 0.00000 0.00003 -0.00004 -0.00001 -3.14026 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-3.825582D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0203 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0203 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0203 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2117 -DE/DX = -0.0002 ! ! R5 R(5,7) 1.2117 -DE/DX = -0.0002 ! ! R6 R(6,7) 1.2117 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.6684 -DE/DX = 0.0001 ! ! A1 A(4,7,5) 113.9091 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.9091 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5534 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.9091 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5534 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5534 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.7545 -DE/DX = -0.0001 ! ! A8 A(1,8,3) 107.7545 -DE/DX = -0.0001 ! ! A9 A(1,8,7) 111.1377 -DE/DX = 0.0001 ! ! A10 A(2,8,3) 107.7545 -DE/DX = -0.0001 ! ! A11 A(2,8,7) 111.1377 -DE/DX = 0.0001 ! ! A12 A(3,8,7) 111.1377 -DE/DX = 0.0001 ! ! D1 D(4,7,8,1) -179.9235 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) 60.0765 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) -59.9235 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9235 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) -179.9235 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 60.0765 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0765 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -59.9235 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -179.9235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.077373 0.072237 -0.057763 2 1 0 -3.074360 1.499112 -0.882792 3 1 0 -4.421633 1.025975 -0.059598 4 1 0 -3.296493 2.946791 1.238923 5 1 0 -3.297649 1.187721 2.254985 6 1 0 -1.638419 1.773122 1.239618 7 5 0 -2.845684 1.825677 1.329231 8 7 0 -3.401815 1.039209 -0.032984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.648227 0.000000 3 H 1.648227 1.648227 0.000000 4 H 3.161087 2.578138 2.577136 0.000000 5 H 2.577136 3.161087 2.578138 2.031430 0.000000 6 H 2.578138 2.577136 3.161087 2.031430 2.031430 7 B 2.247662 2.247662 2.247662 1.211726 1.211726 8 N 1.020251 1.020251 1.020251 2.295149 2.295149 6 7 8 6 H 0.000000 7 B 1.211726 0.000000 8 N 2.295149 1.668366 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.085497 -0.947756 1.098838 2 1 0 -0.778032 0.547920 1.098838 3 1 0 0.863529 0.399836 1.098838 4 1 0 0.106934 1.167962 -1.241926 5 1 0 0.958018 -0.676588 -1.241926 6 1 0 -1.064952 -0.491373 -1.241926 7 5 0 0.000000 0.000000 -0.937442 8 7 0 0.000000 0.000000 0.730924 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2761350 17.4811526 17.4811526 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41391 -6.67492 -0.94772 -0.54928 -0.54928 Alpha occ. eigenvalues -- -0.50388 -0.34663 -0.26724 -0.26724 Alpha virt. eigenvalues -- 0.02743 0.10441 0.10441 0.18627 0.22171 Alpha virt. eigenvalues -- 0.22171 0.24948 0.46030 0.46030 0.48427 Alpha virt. eigenvalues -- 0.66529 0.66529 0.67323 0.80296 0.83842 Alpha virt. eigenvalues -- 0.83842 0.90178 0.97156 0.97156 1.01072 Alpha virt. eigenvalues -- 1.30832 1.30832 1.44280 1.69023 1.76966 Alpha virt. eigenvalues -- 1.76966 1.90075 1.90075 2.32372 2.32372 Alpha virt. eigenvalues -- 2.38927 3.55017 3.76293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379882 -0.020397 -0.020397 0.003311 -0.001503 -0.001492 2 H -0.020397 0.379882 -0.020397 -0.001492 0.003311 -0.001503 3 H -0.020397 -0.020397 0.379882 -0.001503 -0.001492 0.003311 4 H 0.003311 -0.001492 -0.001503 0.735520 -0.020000 -0.020000 5 H -0.001503 0.003311 -0.001492 -0.020000 0.735520 -0.020000 6 H -0.001492 -0.001503 0.003311 -0.020000 -0.020000 0.735520 7 B -0.014640 -0.014640 -0.014640 0.419335 0.419335 0.419335 8 N 0.310823 0.310823 0.310823 -0.027911 -0.027911 -0.027911 7 8 1 H -0.014640 0.310823 2 H -0.014640 0.310823 3 H -0.014640 0.310823 4 H 0.419335 -0.027911 5 H 0.419335 -0.027911 6 H 0.419335 -0.027911 7 B 3.658344 0.181788 8 N 0.181788 6.746715 Mulliken atomic charges: 1 1 H 0.364413 2 H 0.364413 3 H 0.364413 4 H -0.087260 5 H -0.087260 6 H -0.087260 7 B -0.054216 8 N -0.777241 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315997 8 N 0.315997 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 118.1288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6015 Tot= 5.6015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5877 YY= -15.5877 ZZ= -16.1498 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1874 YY= 0.1874 ZZ= -0.3747 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4235 YYY= -1.5236 ZZZ= 18.4751 XYY= -0.4235 XXY= 1.5236 XXZ= 8.1348 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1348 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.1653 YYYY= -34.1653 ZZZZ= -106.9351 XXXY= 0.0000 XXXZ= 0.2021 YYYX= 0.0000 YYYZ= -0.7374 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3884 XXZZ= -23.5228 YYZZ= -23.5228 XXYZ= 0.7374 YYXZ= -0.2021 ZZXY= 0.0000 N-N= 4.039624405830D+01 E-N=-2.728314722820D+02 KE= 8.234416269014D+01 1|1|UNPC-CH-LAPTOP-23|FOpt|RB3LYP|6-31G(d)|B1H6N1|LO07|08-Dec-2009|0|| # opt b3lyp/6-31g(d) geom=connectivity||ab opt 1||0,1|H,-3.077373251,0 .0722373185,-0.0577634015|H,-3.0743599064,1.4991118505,-0.8827922112|H ,-4.4216329125,1.0259747799,-0.0595976372|H,-3.2964930574,2.9467909092 ,1.2389232945|H,-3.2976490694,1.1877211472,2.254985028|H,-1.6384190422 ,1.7731217529,1.2396175782|B,-2.8456836615,1.8256772174,1.3292313419|N ,-3.4018153132,1.0392092426,-0.0329840459||Version=IA32W-G09RevA.02|St ate=1-A|HF=-83.2132061|RMSD=1.281e-009|RMSF=1.090e-004|Dipole=-0.73461 58,-1.0388759,-1.799403|Quadrupole=0.0928649,0.046435,-0.1392998,-0.06 5667,-0.1137397,-0.160848|PG=C03 [C3(B1N1),X(H6)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:08:08 2009.