Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/104063/Gau-28818.inp" -scrdir="/home/scan-user-1/run/104063/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28819. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8495822.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BF3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.94548 -0.09928 1.51263 H 0.55872 -0.76917 1.51263 H 0.38676 0.86846 1.51263 B 0. 0. -1.35272 N 0. 0. 1.14728 F -0.83038 1.14309 -1.72069 F -0.57476 -1.29068 -1.72069 F 1.40514 0.14759 -1.72069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0185 estimate D2E/DX2 ! ! R2 R(2,5) 1.0185 estimate D2E/DX2 ! ! R3 R(3,5) 1.0185 estimate D2E/DX2 ! ! R4 R(4,5) 2.5 estimate D2E/DX2 ! ! R5 R(4,6) 1.46 estimate D2E/DX2 ! ! R6 R(4,7) 1.46 estimate D2E/DX2 ! ! R7 R(4,8) 1.46 estimate D2E/DX2 ! ! A1 A(5,4,6) 104.5977 estimate D2E/DX2 ! ! A2 A(5,4,7) 104.5977 estimate D2E/DX2 ! ! A3 A(5,4,8) 104.5977 estimate D2E/DX2 ! ! A4 A(6,4,7) 113.8736 estimate D2E/DX2 ! ! A5 A(6,4,8) 113.8736 estimate D2E/DX2 ! ! A6 A(7,4,8) 113.8736 estimate D2E/DX2 ! ! A7 A(1,5,2) 107.8769 estimate D2E/DX2 ! ! A8 A(1,5,3) 107.8769 estimate D2E/DX2 ! ! A9 A(1,5,4) 111.022 estimate D2E/DX2 ! ! A10 A(2,5,3) 107.877 estimate D2E/DX2 ! ! A11 A(2,5,4) 111.022 estimate D2E/DX2 ! ! A12 A(3,5,4) 111.022 estimate D2E/DX2 ! ! D1 D(6,4,5,1) 59.9986 estimate D2E/DX2 ! ! D2 D(6,4,5,2) 179.9986 estimate D2E/DX2 ! ! D3 D(6,4,5,3) -60.0014 estimate D2E/DX2 ! ! D4 D(7,4,5,1) -60.0014 estimate D2E/DX2 ! ! D5 D(7,4,5,2) 59.9986 estimate D2E/DX2 ! ! D6 D(7,4,5,3) 179.9986 estimate D2E/DX2 ! ! D7 D(8,4,5,1) 179.9986 estimate D2E/DX2 ! ! D8 D(8,4,5,2) -60.0014 estimate D2E/DX2 ! ! D9 D(8,4,5,3) 59.9986 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.945483 -0.099284 1.512627 2 1 0 0.558724 -0.769171 1.512627 3 1 0 0.386759 0.868455 1.512627 4 5 0 0.000000 0.000000 -1.352725 5 7 0 0.000000 0.000000 1.147276 6 9 0 -0.830384 1.143094 -1.720689 7 9 0 -0.574756 -1.290681 -1.720690 8 9 0 1.405141 0.147587 -1.720689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646629 0.000000 3 H 1.646629 1.646630 0.000000 4 B 3.018945 3.018946 3.018946 0.000000 5 N 1.018468 1.018468 1.018468 2.500000 0.000000 6 F 3.465701 4.005086 3.465717 1.460000 3.197096 7 F 3.465717 3.465701 4.005086 1.460000 3.197096 8 F 4.005085 3.465718 3.465701 1.460000 3.197096 6 7 8 6 F 0.000000 7 F 2.447163 0.000000 8 F 2.447163 2.447163 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.823303 0.475361 2.480565 2 1 0 -0.000023 -0.950682 2.480565 3 1 0 0.823326 0.475321 2.480565 4 5 0 0.000000 0.000000 -0.384786 5 7 0 0.000000 0.000000 2.115214 6 9 0 0.000000 1.412870 -0.752751 7 9 0 -1.223581 -0.706435 -0.752751 8 9 0 1.223581 -0.706435 -0.752751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3377739 2.9339241 2.9339241 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 166.4860112198 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 4.54D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -381.080588890 A.U. after 12 cycles NFock= 12 Conv=0.69D-09 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -24.67709 -24.67709 -24.67709 -14.38724 -6.92607 Alpha occ. eigenvalues -- -1.17082 -1.14101 -1.14101 -0.91158 -0.53824 Alpha occ. eigenvalues -- -0.52043 -0.52043 -0.47786 -0.47786 -0.44151 Alpha occ. eigenvalues -- -0.39359 -0.39359 -0.37748 -0.37748 -0.36042 Alpha occ. eigenvalues -- -0.33534 Alpha virt. eigenvalues -- -0.01896 0.04971 0.12133 0.12133 0.17853 Alpha virt. eigenvalues -- 0.20287 0.20288 0.43601 0.43601 0.46629 Alpha virt. eigenvalues -- 0.53215 0.66976 0.66976 0.76286 0.81357 Alpha virt. eigenvalues -- 0.81357 0.84607 1.03069 1.06777 1.06777 Alpha virt. eigenvalues -- 1.11067 1.11067 1.21539 1.32218 1.32569 Alpha virt. eigenvalues -- 1.32569 1.34643 1.34643 1.38790 1.38790 Alpha virt. eigenvalues -- 1.42150 1.55573 1.56175 1.56175 1.79079 Alpha virt. eigenvalues -- 1.79079 1.82244 1.85568 1.86253 1.86253 Alpha virt. eigenvalues -- 1.87136 1.88782 1.88782 1.91586 2.02141 Alpha virt. eigenvalues -- 2.03228 2.15732 2.15732 2.21841 2.21841 Alpha virt. eigenvalues -- 2.29540 2.31097 2.31097 2.58530 2.58530 Alpha virt. eigenvalues -- 2.74076 2.88817 2.88817 2.90375 2.90375 Alpha virt. eigenvalues -- 2.97285 3.14636 3.36627 3.36627 3.59155 Alpha virt. eigenvalues -- 3.98429 4.17046 4.17048 4.66780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.425399 -0.025206 -0.025206 -0.001789 0.338511 0.000131 2 H -0.025206 0.425399 -0.025206 -0.001789 0.338511 0.000085 3 H -0.025206 -0.025206 0.425399 -0.001789 0.338511 0.000131 4 B -0.001789 -0.001789 -0.001789 3.153723 0.063859 0.328537 5 N 0.338511 0.338511 0.338511 0.063859 6.655812 -0.004151 6 F 0.000131 0.000085 0.000131 0.328537 -0.004151 9.020985 7 F 0.000131 0.000131 0.000085 0.328537 -0.004151 -0.015648 8 F 0.000085 0.000131 0.000131 0.328537 -0.004151 -0.015648 7 8 1 H 0.000131 0.000085 2 H 0.000131 0.000131 3 H 0.000085 0.000131 4 B 0.328537 0.328537 5 N -0.004151 -0.004151 6 F -0.015648 -0.015648 7 F 9.020985 -0.015648 8 F -0.015648 9.020985 Mulliken charges: 1 1 H 0.287945 2 H 0.287945 3 H 0.287945 4 B 0.802174 5 N -0.722748 6 F -0.314420 7 F -0.314420 8 F -0.314420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.802174 5 N 0.141087 6 F -0.314420 7 F -0.314420 8 F -0.314420 Electronic spatial extent (au): = 491.5506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4786 Tot= 5.4786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2879 YY= -28.2879 ZZ= -16.5357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9174 YY= -3.9174 ZZ= 7.8348 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -3.2272 ZZZ= 20.2877 XYY= -0.0001 XXY= 3.2272 XXZ= 3.6429 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.6429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.1592 YYYY= -111.1592 ZZZZ= -206.3185 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -1.4074 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.0531 XXZZ= -55.0977 YYZZ= -55.0977 XXYZ= 1.4074 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.664860112198D+02 E-N=-1.237616029780D+03 KE= 3.775257182783D+02 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 0.001331810 0.000139299 -0.002109983 2 1 -0.000786542 0.001083734 -0.002109976 3 1 -0.000545270 -0.001223030 -0.002109983 4 5 0.000000032 -0.000000044 -0.083912921 5 7 0.000000000 0.000000000 -0.020514967 6 9 0.044201203 -0.060845264 0.036919285 7 9 0.030592949 0.068702033 0.036919272 8 9 -0.074794182 -0.007856728 0.036919272 ------------------------------------------------------------------- Cartesian Forces: Max 0.083912921 RMS 0.034482945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082082796 RMS 0.029805433 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 --- 0.00230 0.03597 0.05428 0.05428 0.10239 Eigenvalues --- 0.10239 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.25000 0.36964 0.36964 0.36964 Eigenvalues --- 0.44583 0.44583 0.44583 RFO step: Lambda=-6.59468361D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.09295522 RMS(Int)= 0.00201051 Iteration 2 RMS(Cart)= 0.00164504 RMS(Int)= 0.00123300 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00123299 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123299 ClnCor: largest displacement from symmetrization is 2.47D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 -0.00201 0.00000 -0.00253 -0.00253 1.92209 R2 1.92463 -0.00201 0.00000 -0.00253 -0.00253 1.92209 R3 1.92463 -0.00201 0.00000 -0.00253 -0.00253 1.92209 R4 4.72432 -0.02684 0.00000 -0.17025 -0.17025 4.55407 R5 2.75900 -0.08208 0.00000 -0.12180 -0.12180 2.63720 R6 2.75900 -0.08208 0.00000 -0.12180 -0.12180 2.63720 R7 2.75900 -0.08208 0.00000 -0.12180 -0.12180 2.63720 A1 1.82557 -0.02821 0.00000 -0.05772 -0.05974 1.76583 A2 1.82557 -0.02821 0.00000 -0.05772 -0.05974 1.76583 A3 1.82557 -0.02821 0.00000 -0.05772 -0.05974 1.76583 A4 1.98747 0.02258 0.00000 0.04619 0.04301 2.03048 A5 1.98747 0.02258 0.00000 0.04619 0.04301 2.03048 A6 1.98747 0.02258 0.00000 0.04619 0.04301 2.03048 A7 1.88281 0.00143 0.00000 0.00409 0.00409 1.88689 A8 1.88281 0.00143 0.00000 0.00409 0.00409 1.88689 A9 1.93770 -0.00136 0.00000 -0.00388 -0.00389 1.93381 A10 1.88281 0.00143 0.00000 0.00409 0.00409 1.88689 A11 1.93770 -0.00136 0.00000 -0.00388 -0.00389 1.93381 A12 1.93770 -0.00136 0.00000 -0.00388 -0.00389 1.93381 D1 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D2 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D3 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D4 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D5 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D9 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 Item Value Threshold Converged? Maximum Force 0.082083 0.000015 NO RMS Force 0.029805 0.000010 NO Maximum Displacement 0.203244 0.000060 NO RMS Displacement 0.093291 0.000040 NO Predicted change in Energy=-3.179070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.945640 -0.099303 1.428408 2 1 0 0.558819 -0.769297 1.428408 3 1 0 0.386821 0.868600 1.428408 4 5 0 0.000000 0.000000 -1.342679 5 7 0 0.000000 0.000000 1.067230 6 9 0 -0.804650 1.107672 -1.613137 7 9 0 -0.556947 -1.250683 -1.613137 8 9 0 1.361597 0.143012 -1.613137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646903 0.000000 3 H 1.646903 1.646903 0.000000 4 B 2.929679 2.929679 2.929679 0.000000 5 N 1.017127 1.017127 1.017127 2.409909 0.000000 6 F 3.275311 3.825318 3.275325 1.395545 3.009778 7 F 3.275325 3.275311 3.825318 1.395545 3.009778 8 F 3.825318 3.275325 3.275311 1.395545 3.009778 6 7 8 6 F 0.000000 7 F 2.371328 0.000000 8 F 2.371328 2.371328 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.823442 0.475437 2.345366 2 1 0 -0.000019 -0.950840 2.345366 3 1 0 0.823461 0.475403 2.345366 4 5 0 0.000000 0.000000 -0.425721 5 7 0 0.000000 0.000000 1.984189 6 9 0 0.000000 1.369087 -0.696178 7 9 0 -1.185664 -0.684543 -0.696178 8 9 0 1.185664 -0.684543 -0.696178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6125841 3.2583256 3.2583256 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 173.3915332639 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 3.86D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" 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) (A) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -381.116101994 A.U. after 11 cycles NFock= 11 Conv=0.79D-09 -V/T= 2.0086 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 0.000826008 0.000086538 -0.000916687 2 1 -0.000487952 0.000672075 -0.000916680 3 1 -0.000338055 -0.000758615 -0.000916687 4 5 0.000000010 -0.000000014 -0.040128217 5 7 -0.000000005 0.000000006 -0.019461609 6 9 0.026642457 -0.036678167 0.020779991 7 9 0.018442989 0.041412131 0.020779945 8 9 -0.045085453 -0.004733954 0.020779945 ------------------------------------------------------------------- Cartesian Forces: Max 0.045085453 RMS 0.019847716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048501006 RMS 0.018471967 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= -3.55D-02 DEPred=-3.18D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9931D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.03544 0.05469 0.05469 0.11127 Eigenvalues --- 0.11127 0.16000 0.16000 0.16013 0.20112 Eigenvalues --- 0.25000 0.25000 0.33020 0.36964 0.36964 Eigenvalues --- 0.44583 0.44583 0.44583 RFO step: Lambda=-6.60571351D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.12374. Iteration 1 RMS(Cart)= 0.10458025 RMS(Int)= 0.00673884 Iteration 2 RMS(Cart)= 0.00406023 RMS(Int)= 0.00549888 Iteration 3 RMS(Cart)= 0.00006011 RMS(Int)= 0.00549879 Iteration 4 RMS(Cart)= 0.00000282 RMS(Int)= 0.00549879 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00549879 ClnCor: largest displacement from symmetrization is 1.50D-06 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92209 -0.00110 -0.00285 0.00039 -0.00246 1.91963 R2 1.92209 -0.00110 -0.00285 0.00039 -0.00246 1.91963 R3 1.92209 -0.00110 -0.00285 0.00039 -0.00246 1.91963 R4 4.55407 -0.02221 -0.19131 0.04694 -0.14437 4.40970 R5 2.63720 -0.04850 -0.13687 0.00495 -0.13193 2.50527 R6 2.63720 -0.04850 -0.13687 0.00495 -0.13193 2.50527 R7 2.63720 -0.04850 -0.13687 0.00495 -0.13193 2.50527 A1 1.76583 -0.02177 -0.06714 -0.02250 -0.09505 1.67078 A2 1.76583 -0.02177 -0.06714 -0.02249 -0.09505 1.67078 A3 1.76583 -0.02177 -0.06714 -0.02249 -0.09505 1.67078 A4 2.03048 0.01386 0.04833 0.01432 0.04674 2.07722 A5 2.03048 0.01386 0.04833 0.01432 0.04674 2.07722 A6 2.03048 0.01386 0.04833 0.01432 0.04674 2.07722 A7 1.88689 0.00054 0.00459 -0.00558 -0.00100 1.88590 A8 1.88689 0.00054 0.00459 -0.00558 -0.00100 1.88590 A9 1.93381 -0.00051 -0.00437 0.00533 0.00095 1.93477 A10 1.88689 0.00054 0.00459 -0.00558 -0.00100 1.88590 A11 1.93381 -0.00051 -0.00437 0.00533 0.00095 1.93477 A12 1.93381 -0.00051 -0.00437 0.00533 0.00095 1.93477 D1 1.04718 0.00000 0.00000 -0.00057 -0.00057 1.04661 D2 3.14157 0.00000 0.00000 -0.00057 -0.00057 3.14101 D3 -1.04722 0.00000 0.00000 -0.00057 -0.00057 -1.04778 D4 -1.04722 0.00000 0.00000 -0.00057 -0.00057 -1.04778 D5 1.04718 0.00000 0.00000 -0.00057 -0.00057 1.04661 D6 3.14157 0.00000 0.00000 -0.00057 -0.00057 3.14101 D7 3.14157 0.00000 0.00000 -0.00057 -0.00057 3.14101 D8 -1.04722 0.00000 0.00000 -0.00057 -0.00057 -1.04778 D9 1.04718 0.00000 0.00000 -0.00057 -0.00057 1.04661 Item Value Threshold Converged? Maximum Force 0.048501 0.000015 NO RMS Force 0.018472 0.000010 NO Maximum Displacement 0.235008 0.000060 NO RMS Displacement 0.104951 0.000040 NO Predicted change in Energy=-2.077322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.944126 -0.098783 1.338689 2 1 0 0.557611 -0.768245 1.338689 3 1 0 0.386514 0.867028 1.338689 4 5 0 0.000000 0.000000 -1.356443 5 7 0 0.000000 0.000000 0.977069 6 9 0 -0.775479 1.067093 -1.488776 7 9 0 -0.536390 -1.205131 -1.488776 8 9 0 1.311869 0.138038 -1.488776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644200 0.000000 3 H 1.644200 1.644200 0.000000 4 B 2.857424 2.857424 2.857424 0.000000 5 N 1.015825 1.015825 1.015825 2.333512 0.000000 6 F 3.063049 3.624936 3.063464 1.325733 2.796506 7 F 3.063464 3.063049 3.624936 1.325733 2.796506 8 F 3.624936 3.063464 3.063049 1.325733 2.796506 6 7 8 6 F 0.000000 7 F 2.284769 0.000000 8 F 2.284769 2.284769 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.821821 0.475122 2.198775 2 1 0 -0.000557 -0.949279 2.198775 3 1 0 0.822379 0.474157 2.198775 4 5 0 0.000000 0.000000 -0.496357 5 7 0 0.000000 0.000000 1.837155 6 9 0 0.000000 1.319112 -0.628690 7 9 0 -1.142384 -0.659556 -0.628690 8 9 0 1.142384 -0.659556 -0.628690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9595880 3.6853270 3.6853270 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.8220002877 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.92D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix is not changing but DIIS error= 5.80D-07 CofLast=-2.15D-01. SCF Done: E(RB3LYP) = -381.132017323 A.U. after 15 cycles NFock= 15 Conv=0.11D-09 -V/T= 2.0073 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 0.000150884 0.000016271 0.000441988 2 1 -0.000089535 0.000122532 0.000442011 3 1 -0.000061347 -0.000138807 0.000441987 4 5 -0.000000012 0.000000016 0.013312156 5 7 0.000000000 0.000000000 -0.011113573 6 9 -0.003776693 0.005191825 -0.001174846 7 9 -0.002607898 -0.005866628 -0.001174861 8 9 0.006384600 0.000674790 -0.001174861 ------------------------------------------------------------------- Cartesian Forces: Max 0.013312156 RMS 0.004228753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009787587 RMS 0.002857384 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 2 3 DE= -1.59D-02 DEPred=-2.08D-02 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 8.4853D-01 9.8014D-01 Trust test= 7.66D-01 RLast= 3.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.03817 0.05459 0.05459 0.12194 Eigenvalues --- 0.12194 0.15992 0.16000 0.16000 0.24759 Eigenvalues --- 0.25000 0.25000 0.36964 0.36964 0.40560 Eigenvalues --- 0.44583 0.44583 0.44583 RFO step: Lambda=-3.08095683D-03 EMin= 2.29999926D-03 Quartic linear search produced a step of -0.03827. Iteration 1 RMS(Cart)= 0.04837735 RMS(Int)= 0.01165998 Iteration 2 RMS(Cart)= 0.01646520 RMS(Int)= 0.00013091 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013091 ClnCor: largest displacement from symmetrization is 4.13D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91963 0.00002 0.00009 0.00006 0.00016 1.91979 R2 1.91963 0.00002 0.00009 0.00006 0.00016 1.91979 R3 1.91963 0.00002 0.00009 0.00006 0.00016 1.91979 R4 4.40970 -0.00979 0.00553 -0.26719 -0.26167 4.14803 R5 2.50527 0.00651 0.00505 0.01806 0.02311 2.52838 R6 2.50527 0.00651 0.00505 0.01806 0.02311 2.52838 R7 2.50527 0.00651 0.00505 0.01806 0.02311 2.52838 A1 1.67078 0.00119 0.00364 0.00502 0.00880 1.67958 A2 1.67078 0.00119 0.00364 0.00502 0.00880 1.67958 A3 1.67078 0.00119 0.00364 0.00502 0.00880 1.67958 A4 2.07722 -0.00040 -0.00179 -0.00171 -0.00312 2.07410 A5 2.07722 -0.00040 -0.00179 -0.00171 -0.00312 2.07410 A6 2.07722 -0.00040 -0.00179 -0.00171 -0.00312 2.07410 A7 1.88590 -0.00045 0.00004 -0.00249 -0.00245 1.88344 A8 1.88590 -0.00045 0.00004 -0.00249 -0.00245 1.88344 A9 1.93477 0.00043 -0.00004 0.00237 0.00233 1.93710 A10 1.88590 -0.00045 0.00004 -0.00249 -0.00245 1.88344 A11 1.93477 0.00043 -0.00004 0.00237 0.00233 1.93710 A12 1.93477 0.00043 -0.00004 0.00237 0.00233 1.93710 D1 1.04661 0.00000 0.00002 -0.00050 -0.00047 1.04614 D2 3.14101 0.00000 0.00002 -0.00050 -0.00047 3.14053 D3 -1.04778 0.00000 0.00002 -0.00050 -0.00047 -1.04826 D4 -1.04778 0.00000 0.00002 -0.00050 -0.00047 -1.04826 D5 1.04661 0.00000 0.00002 -0.00050 -0.00047 1.04614 D6 3.14101 0.00000 0.00002 -0.00050 -0.00047 3.14053 D7 3.14101 0.00000 0.00002 -0.00050 -0.00047 3.14053 D8 -1.04778 0.00000 0.00002 -0.00050 -0.00047 -1.04826 D9 1.04661 0.00000 0.00002 -0.00050 -0.00047 1.04614 Item Value Threshold Converged? Maximum Force 0.009788 0.000015 NO RMS Force 0.002857 0.000010 NO Maximum Displacement 0.138405 0.000060 NO RMS Displacement 0.064674 0.000040 NO Predicted change in Energy=-1.597483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.943392 -0.098408 1.275703 2 1 0 0.556920 -0.767798 1.275703 3 1 0 0.386472 0.866205 1.275703 4 5 0 0.000000 0.000000 -1.283203 5 7 0 0.000000 0.000000 0.911841 6 9 0 -0.782085 1.075819 -1.428461 7 9 0 -0.540644 -1.215215 -1.428461 8 9 0 1.322729 0.139396 -1.428461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642869 0.000000 3 H 1.642869 1.642869 0.000000 4 B 2.729042 2.729042 2.729042 0.000000 5 N 1.015908 1.015908 1.015908 2.195043 0.000000 6 F 2.952513 3.536150 2.953298 1.337962 2.691850 7 F 2.953298 2.952513 3.536150 1.337962 2.691850 8 F 3.536150 2.953298 2.952513 1.337962 2.691850 6 7 8 6 F 0.000000 7 F 2.303721 0.000000 8 F 2.303721 2.303721 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.820931 0.475126 2.103667 2 1 0 -0.001006 -0.948510 2.103667 3 1 0 0.821937 0.473384 2.103667 4 5 0 0.000000 0.000000 -0.455239 5 7 0 0.000000 0.000000 1.739804 6 9 0 0.000000 1.330054 -0.600497 7 9 0 -1.151860 -0.665027 -0.600497 8 9 0 1.151860 -0.665027 -0.600497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8806679 3.9019021 3.9019021 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.3357704267 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.81D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (A) ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -381.134895050 A.U. after 11 cycles NFock= 11 Conv=0.64D-09 -V/T= 2.0074 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 -0.000402296 -0.000041766 0.000098604 2 1 0.000237315 -0.000327519 0.000098613 3 1 0.000164987 0.000369278 0.000098603 4 5 -0.000000014 0.000000020 0.019733331 5 7 0.000000003 -0.000000004 -0.009957277 6 9 0.000712174 -0.000984904 -0.003357299 7 9 0.000496879 0.001109217 -0.003357288 8 9 -0.001209048 -0.000124321 -0.003357288 ------------------------------------------------------------------- Cartesian Forces: Max 0.019733331 RMS 0.004687384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009661457 RMS 0.003268370 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 2 3 4 DE= -2.88D-03 DEPred=-1.60D-03 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.4270D+00 7.9582D-01 Trust test= 1.80D+00 RLast= 2.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00230 0.05434 0.05434 0.12119 Eigenvalues --- 0.12119 0.16000 0.16000 0.16037 0.25000 Eigenvalues --- 0.25000 0.30496 0.36964 0.36964 0.44567 Eigenvalues --- 0.44583 0.44583 1.16499 RFO step: Lambda=-3.56951640D-03 EMin= 1.25115270D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03747548 RMS(Int)= 0.16514909 Iteration 2 RMS(Cart)= 0.05350719 RMS(Int)= 0.12735162 Iteration 3 RMS(Cart)= 0.05345341 RMS(Int)= 0.08956542 Iteration 4 RMS(Cart)= 0.05345223 RMS(Int)= 0.05179417 Iteration 5 RMS(Cart)= 0.05345225 RMS(Int)= 0.01415804 Iteration 6 RMS(Cart)= 0.01971132 RMS(Int)= 0.00248641 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00248641 ClnCor: largest displacement from symmetrization is 4.63D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91979 0.00041 0.00031 0.00161 0.00192 1.92171 R2 1.91979 0.00041 0.00031 0.00161 0.00192 1.92171 R3 1.91979 0.00041 0.00031 0.00161 0.00192 1.92171 R4 4.14803 -0.00966 -0.52334 -0.54564 -1.06898 3.07905 R5 2.52838 -0.00084 0.04622 0.02951 0.07573 2.60411 R6 2.52838 -0.00084 0.04622 0.02951 0.07573 2.60411 R7 2.52838 -0.00084 0.04622 0.02951 0.07573 2.60411 A1 1.67958 0.00772 0.01759 0.05593 0.06967 1.74925 A2 1.67958 0.00772 0.01759 0.05593 0.06967 1.74925 A3 1.67958 0.00772 0.01759 0.05593 0.06967 1.74925 A4 2.07410 -0.00285 -0.00625 -0.02067 -0.03347 2.04063 A5 2.07410 -0.00285 -0.00625 -0.02067 -0.03347 2.04063 A6 2.07410 -0.00285 -0.00625 -0.02067 -0.03347 2.04063 A7 1.88344 0.00005 -0.00491 -0.00259 -0.00752 1.87592 A8 1.88344 0.00005 -0.00491 -0.00259 -0.00752 1.87592 A9 1.93710 -0.00005 0.00466 0.00246 0.00709 1.94419 A10 1.88344 0.00005 -0.00491 -0.00259 -0.00752 1.87592 A11 1.93710 -0.00005 0.00466 0.00246 0.00709 1.94419 A12 1.93710 -0.00005 0.00466 0.00246 0.00709 1.94419 D1 1.04614 0.00000 -0.00095 0.00175 0.00081 1.04694 D2 3.14053 0.00000 -0.00095 0.00175 0.00081 3.14134 D3 -1.04826 0.00000 -0.00095 0.00175 0.00081 -1.04745 D4 -1.04826 0.00000 -0.00095 0.00175 0.00081 -1.04745 D5 1.04614 0.00000 -0.00095 0.00175 0.00081 1.04694 D6 3.14053 0.00000 -0.00095 0.00175 0.00081 3.14134 D7 3.14053 0.00000 -0.00095 0.00175 0.00081 3.14134 D8 -1.04826 0.00000 -0.00095 0.00175 0.00081 -1.04745 D9 1.04614 0.00000 -0.00095 0.00175 0.00081 1.04694 Item Value Threshold Converged? Maximum Force 0.009661 0.000015 NO RMS Force 0.003268 0.000010 NO Maximum Displacement 0.599874 0.000060 NO RMS Displacement 0.247833 0.000040 NO Predicted change in Energy=-1.115156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.941690 -0.098743 1.034550 2 1 0 0.556359 -0.766156 1.034550 3 1 0 0.385331 0.864899 1.034550 4 5 0 0.000000 0.000000 -0.965763 5 7 0 0.000000 0.000000 0.663602 6 9 0 -0.797137 1.097142 -1.210375 7 9 0 -0.551584 -1.238911 -1.210375 8 9 0 1.348721 0.141770 -1.210375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.639997 0.000000 3 H 1.639997 1.639997 0.000000 4 B 2.213093 2.213093 2.213093 0.000000 5 N 1.016923 1.016923 1.016923 1.629365 0.000000 6 F 2.547689 3.216133 2.547911 1.378035 2.313209 7 F 2.547911 2.547689 3.216133 1.378035 2.313209 8 F 3.216133 2.547911 2.547689 1.378035 2.313209 6 7 8 6 F 0.000000 7 F 2.348923 0.000000 8 F 2.348923 2.348923 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.819878 0.473635 1.743123 2 1 0 -0.000241 -0.946853 1.743123 3 1 0 0.820119 0.473218 1.743123 4 5 0 0.000000 0.000000 -0.257190 5 7 0 0.000000 0.000000 1.372175 6 9 0 0.000000 1.356151 -0.501802 7 9 0 -1.174461 -0.678076 -0.501802 8 9 0 1.174461 -0.678076 -0.501802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8672954 4.8672954 4.6997500 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3295934578 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.57D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000021 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (A) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -381.140460025 A.U. after 19 cycles NFock= 19 Conv=0.49D-09 -V/T= 2.0071 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 -0.002688100 -0.000282389 -0.000374964 2 1 0.001588575 -0.002186733 -0.000375023 3 1 0.001099502 0.002469154 -0.000374964 4 5 -0.000000100 0.000000138 0.016282865 5 7 -0.000000002 0.000000003 0.029117459 6 9 0.002657820 -0.003658711 -0.014758389 7 9 0.001839531 0.004130894 -0.014758492 8 9 -0.004497225 -0.000472356 -0.014758492 ------------------------------------------------------------------- Cartesian Forces: Max 0.029117459 RMS 0.008779900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029664862 RMS 0.012495496 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.56D-03 DEPred=-1.12D-02 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.09D+00 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02403 0.05359 0.05359 0.11349 Eigenvalues --- 0.11349 0.16000 0.16000 0.16034 0.25000 Eigenvalues --- 0.25000 0.32012 0.36964 0.36964 0.44583 Eigenvalues --- 0.44583 0.44584 1.13039 RFO step: Lambda=-5.73697056D-03 EMin= 2.29975059D-03 Quartic linear search produced a step of -0.27622. Iteration 1 RMS(Cart)= 0.07081761 RMS(Int)= 0.00106746 Iteration 2 RMS(Cart)= 0.00087768 RMS(Int)= 0.00036494 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00036494 ClnCor: largest displacement from symmetrization is 2.37D-06 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92171 0.00238 -0.00053 0.00297 0.00244 1.92415 R2 1.92171 0.00238 -0.00053 0.00297 0.00244 1.92415 R3 1.92171 0.00238 -0.00053 0.00297 0.00244 1.92415 R4 3.07905 0.02799 0.29528 -0.13638 0.15890 3.23795 R5 2.60411 -0.00183 -0.02092 0.04576 0.02484 2.62895 R6 2.60411 -0.00183 -0.02092 0.04576 0.02484 2.62895 R7 2.60411 -0.00183 -0.02092 0.04576 0.02484 2.62895 A1 1.74925 0.02966 -0.01925 0.06801 0.04811 1.79736 A2 1.74925 0.02966 -0.01925 0.06801 0.04811 1.79736 A3 1.74925 0.02966 -0.01925 0.06801 0.04811 1.79736 A4 2.04063 -0.01744 0.00924 -0.03997 -0.03163 2.00900 A5 2.04063 -0.01744 0.00924 -0.03997 -0.03163 2.00900 A6 2.04063 -0.01744 0.00924 -0.03997 -0.03163 2.00900 A7 1.87592 0.00128 0.00208 -0.00027 0.00181 1.87773 A8 1.87592 0.00128 0.00208 -0.00027 0.00181 1.87773 A9 1.94419 -0.00120 -0.00196 0.00026 -0.00170 1.94249 A10 1.87592 0.00128 0.00208 -0.00027 0.00181 1.87773 A11 1.94419 -0.00120 -0.00196 0.00026 -0.00170 1.94249 A12 1.94419 -0.00120 -0.00196 0.00026 -0.00170 1.94249 D1 1.04694 0.00000 -0.00022 0.00173 0.00151 1.04845 D2 3.14134 0.00000 -0.00022 0.00173 0.00151 -3.14034 D3 -1.04745 0.00000 -0.00022 0.00173 0.00151 -1.04595 D4 -1.04745 0.00000 -0.00022 0.00173 0.00151 -1.04595 D5 1.04694 0.00000 -0.00022 0.00173 0.00151 1.04845 D6 3.14134 0.00000 -0.00022 0.00173 0.00151 -3.14034 D7 3.14134 0.00000 -0.00022 0.00173 0.00151 -3.14034 D8 -1.04745 0.00000 -0.00022 0.00173 0.00151 -1.04595 D9 1.04694 0.00000 -0.00022 0.00173 0.00151 1.04845 Item Value Threshold Converged? Maximum Force 0.029665 0.000015 NO RMS Force 0.012495 0.000010 NO Maximum Displacement 0.158829 0.000060 NO RMS Displacement 0.070947 0.000040 NO Predicted change in Energy=-5.967535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.943411 -0.099889 1.101341 2 1 0 0.558212 -0.767074 1.101341 3 1 0 0.385199 0.866963 1.101341 4 5 0 0.000000 0.000000 -0.981919 5 7 0 0.000000 0.000000 0.731531 6 9 0 -0.796287 1.097112 -1.294423 7 9 0 -0.551983 -1.238161 -1.294423 8 9 0 1.348270 0.141049 -1.294423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.643170 0.000000 3 H 1.643170 1.643170 0.000000 4 B 2.289100 2.289100 2.289100 0.000000 5 N 1.018215 1.018215 1.018215 1.713450 0.000000 6 F 2.682191 3.324086 2.681151 1.391182 2.437667 7 F 2.681151 2.682191 3.324086 1.391182 2.437667 8 F 3.324086 2.681151 2.682191 1.391182 2.437667 6 7 8 6 F 0.000000 7 F 2.348017 0.000000 8 F 2.348017 2.348017 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.822178 0.473313 1.849777 2 1 0 0.001188 -0.948684 1.849777 3 1 0 0.820990 0.475371 1.849777 4 5 0 0.000000 0.000000 -0.233484 5 7 0 0.000000 0.000000 1.479966 6 9 0 0.000000 1.355628 -0.545988 7 9 0 -1.174009 -0.677814 -0.545988 8 9 0 1.174009 -0.677814 -0.545988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7028263 4.5244677 4.5244677 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2565151426 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.83D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -381.144515971 A.U. after 11 cycles NFock= 11 Conv=0.91D-09 -V/T= 2.0077 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 -0.001595055 -0.000168173 -0.001506985 2 1 0.000943155 -0.001297249 -0.001507029 3 1 0.000651883 0.001465445 -0.001506986 4 5 -0.000000052 0.000000072 -0.004116570 5 7 -0.000000005 0.000000007 0.000643390 6 9 0.010287256 -0.014177957 0.002664782 7 9 0.007134791 0.015997890 0.002664699 8 9 -0.017421975 -0.001820033 0.002664699 ------------------------------------------------------------------- Cartesian Forces: Max 0.017421975 RMS 0.006369558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017667839 RMS 0.005973298 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.06D-03 DEPred=-5.97D-03 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.4270D+00 5.7787D-01 Trust test= 6.80D-01 RLast= 1.93D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02897 0.05377 0.05377 0.10673 Eigenvalues --- 0.10673 0.15992 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.36964 0.36964 0.41459 0.44541 Eigenvalues --- 0.44583 0.44583 0.97086 RFO step: Lambda=-1.10156520D-03 EMin= 2.29974100D-03 Quartic linear search produced a step of -0.14427. Iteration 1 RMS(Cart)= 0.00997184 RMS(Int)= 0.00009954 Iteration 2 RMS(Cart)= 0.00007707 RMS(Int)= 0.00006520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006520 ClnCor: largest displacement from symmetrization is 1.50D-06 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92415 0.00095 -0.00035 0.00143 0.00108 1.92522 R2 1.92415 0.00095 -0.00035 0.00143 0.00108 1.92522 R3 1.92415 0.00095 -0.00035 0.00143 0.00108 1.92522 R4 3.23795 -0.00388 -0.02292 0.06128 0.03836 3.27631 R5 2.62895 -0.01767 -0.00358 -0.02573 -0.02932 2.59964 R6 2.62895 -0.01767 -0.00358 -0.02573 -0.02932 2.59964 R7 2.62895 -0.01767 -0.00358 -0.02573 -0.02932 2.59964 A1 1.79736 0.00231 -0.00694 -0.00602 -0.01285 1.78451 A2 1.79736 0.00231 -0.00694 -0.00602 -0.01285 1.78451 A3 1.79736 0.00231 -0.00694 -0.00602 -0.01285 1.78451 A4 2.00900 -0.00167 0.00456 0.00436 0.00909 2.01809 A5 2.00900 -0.00167 0.00456 0.00436 0.00909 2.01809 A6 2.00900 -0.00167 0.00456 0.00436 0.00909 2.01809 A7 1.87773 0.00191 -0.00026 0.00758 0.00729 1.88502 A8 1.87773 0.00191 -0.00026 0.00758 0.00729 1.88502 A9 1.94249 -0.00179 0.00024 -0.00711 -0.00689 1.93560 A10 1.87773 0.00191 -0.00026 0.00758 0.00729 1.88502 A11 1.94249 -0.00179 0.00024 -0.00711 -0.00689 1.93560 A12 1.94249 -0.00179 0.00024 -0.00711 -0.00689 1.93560 D1 1.04845 0.00000 -0.00022 -0.00361 -0.00383 1.04462 D2 -3.14034 0.00000 -0.00022 -0.00361 -0.00383 3.13902 D3 -1.04595 0.00000 -0.00022 -0.00361 -0.00383 -1.04977 D4 -1.04595 0.00000 -0.00022 -0.00361 -0.00383 -1.04977 D5 1.04845 0.00000 -0.00022 -0.00361 -0.00383 1.04462 D6 -3.14034 0.00000 -0.00022 -0.00361 -0.00383 3.13902 D7 -3.14034 0.00000 -0.00022 -0.00361 -0.00383 3.13902 D8 -1.04595 0.00000 -0.00022 -0.00361 -0.00383 -1.04977 D9 1.04845 0.00000 -0.00022 -0.00361 -0.00383 1.04462 Item Value Threshold Converged? Maximum Force 0.017668 0.000015 NO RMS Force 0.005973 0.000010 NO Maximum Displacement 0.029374 0.000060 NO RMS Displacement 0.010021 0.000040 NO Predicted change in Energy=-6.836810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.946706 -0.097789 1.099751 2 1 0 0.558041 -0.770977 1.099751 3 1 0 0.388665 0.868766 1.099751 4 5 0 0.000000 0.000000 -0.997463 5 7 0 0.000000 0.000000 0.736285 6 9 0 -0.791053 1.086999 -1.289235 7 9 0 -0.545843 -1.228572 -1.289235 8 9 0 1.336896 0.141572 -1.289235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.648468 0.000000 3 H 1.648468 1.648468 0.000000 4 B 2.303068 2.303068 2.303068 0.000000 5 N 1.018785 1.018785 1.018785 1.733748 0.000000 6 F 2.671181 3.313516 2.673316 1.375668 2.431062 7 F 2.673316 2.671181 3.313516 1.375668 2.431062 8 F 3.313516 2.673316 2.671181 1.375668 2.431062 6 7 8 6 F 0.000000 7 F 2.328518 0.000000 8 F 2.328518 2.328518 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.823006 0.477992 1.846023 2 1 0 -0.002450 -0.951740 1.846023 3 1 0 0.825456 0.473748 1.846023 4 5 0 0.000000 0.000000 -0.251191 5 7 0 0.000000 0.000000 1.482557 6 9 0 0.000000 1.344371 -0.542963 7 9 0 -1.164259 -0.672185 -0.542963 8 9 0 1.164259 -0.672185 -0.542963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7790880 4.5605903 4.5605903 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.3001568248 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.75D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000100 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -381.145336731 A.U. after 11 cycles NFock= 11 Conv=0.52D-09 -V/T= 2.0074 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 -0.000341839 -0.000038717 -0.000911705 2 1 0.000204435 -0.000276660 -0.000911757 3 1 0.000137387 0.000315402 -0.000911705 4 5 -0.000000073 0.000000099 0.006394709 5 7 0.000000011 -0.000000015 0.000437613 6 9 0.004440551 -0.006101758 -0.001365681 7 9 0.003063947 0.006896386 -0.001365737 8 9 -0.007504419 -0.000794736 -0.001365737 ------------------------------------------------------------------- Cartesian Forces: Max 0.007504419 RMS 0.003030222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007085178 RMS 0.003158101 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -8.21D-04 DEPred=-6.84D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 1.4270D+00 2.1695D-01 Trust test= 1.20D+00 RLast= 7.23D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05142 0.05450 0.05450 0.10862 Eigenvalues --- 0.10862 0.14937 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.36964 0.36964 0.41632 0.44412 Eigenvalues --- 0.44583 0.44583 0.45398 RFO step: Lambda=-9.66152952D-04 EMin= 2.29874244D-03 Quartic linear search produced a step of 0.24776. Iteration 1 RMS(Cart)= 0.01766833 RMS(Int)= 0.00037678 Iteration 2 RMS(Cart)= 0.00042173 RMS(Int)= 0.00021806 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00021806 ClnCor: largest displacement from symmetrization is 9.92D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92522 0.00000 0.00027 0.00114 0.00141 1.92663 R2 1.92522 0.00000 0.00027 0.00114 0.00141 1.92663 R3 1.92522 0.00000 0.00027 0.00114 0.00141 1.92663 R4 3.27631 -0.00230 0.00950 -0.08394 -0.07444 3.20187 R5 2.59964 -0.00709 -0.00726 -0.00490 -0.01216 2.58748 R6 2.59964 -0.00709 -0.00726 -0.00490 -0.01216 2.58748 R7 2.59964 -0.00709 -0.00726 -0.00490 -0.01216 2.58748 A1 1.78451 0.00517 -0.00318 0.02683 0.02325 1.80777 A2 1.78451 0.00517 -0.00318 0.02683 0.02325 1.80777 A3 1.78451 0.00517 -0.00318 0.02683 0.02325 1.80777 A4 2.01809 -0.00357 0.00225 -0.01850 -0.01678 2.00131 A5 2.01809 -0.00357 0.00225 -0.01850 -0.01678 2.00131 A6 2.01809 -0.00357 0.00225 -0.01850 -0.01678 2.00131 A7 1.88502 0.00094 0.00181 0.00892 0.01067 1.89569 A8 1.88502 0.00094 0.00181 0.00892 0.01067 1.89569 A9 1.93560 -0.00089 -0.00171 -0.00848 -0.01025 1.92535 A10 1.88502 0.00094 0.00181 0.00892 0.01067 1.89569 A11 1.93560 -0.00089 -0.00171 -0.00848 -0.01025 1.92535 A12 1.93560 -0.00089 -0.00171 -0.00848 -0.01025 1.92535 D1 1.04462 0.00000 -0.00095 0.00141 0.00047 1.04509 D2 3.13902 0.00000 -0.00095 0.00141 0.00047 3.13948 D3 -1.04977 0.00000 -0.00095 0.00141 0.00047 -1.04931 D4 -1.04977 0.00000 -0.00095 0.00141 0.00047 -1.04931 D5 1.04462 0.00000 -0.00095 0.00141 0.00047 1.04509 D6 3.13902 0.00000 -0.00095 0.00141 0.00047 3.13948 D7 3.13902 0.00000 -0.00095 0.00141 0.00047 3.13948 D8 -1.04977 0.00000 -0.00095 0.00141 0.00047 -1.04931 D9 1.04462 0.00000 -0.00095 0.00141 0.00047 1.04509 Item Value Threshold Converged? Maximum Force 0.007085 0.000015 NO RMS Force 0.003158 0.000010 NO Maximum Displacement 0.064981 0.000060 NO RMS Displacement 0.017867 0.000040 NO Predicted change in Energy=-5.170988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.951027 -0.098532 1.085236 2 1 0 0.560844 -0.774347 1.085236 3 1 0 0.390182 0.872879 1.085236 4 5 0 0.000000 0.000000 -0.963077 5 7 0 0.000000 0.000000 0.731281 6 9 0 -0.782999 1.076286 -1.284515 7 9 0 -0.540592 -1.216240 -1.284515 8 9 0 1.323590 0.139953 -1.284515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.656043 0.000000 3 H 1.656043 1.656043 0.000000 4 B 2.260475 2.260475 2.260475 0.000000 5 N 1.019531 1.019531 1.019531 1.694358 0.000000 6 F 2.650311 3.293399 2.652065 1.369234 2.415556 7 F 2.652065 2.650311 3.293399 1.369234 2.415556 8 F 3.293399 2.652065 2.650311 1.369234 2.415556 6 7 8 6 F 0.000000 7 F 2.305306 0.000000 8 F 2.305306 2.305306 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.827012 0.479804 1.826251 2 1 0 -0.002017 -0.956115 1.826251 3 1 0 0.829028 0.476311 1.826251 4 5 0 0.000000 0.000000 -0.222062 5 7 0 0.000000 0.000000 1.472296 6 9 0 0.000000 1.330969 -0.543500 7 9 0 -1.152653 -0.665485 -0.543500 8 9 0 1.152653 -0.665485 -0.543500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8720742 4.6340575 4.6340575 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7765252970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.72D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000012 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -381.145719517 A.U. after 11 cycles NFock= 11 Conv=0.88D-09 -V/T= 2.0072 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 0.000784277 0.000078408 -0.000045559 2 1 -0.000460056 0.000640019 -0.000045597 3 1 -0.000324235 -0.000718408 -0.000045559 4 5 -0.000000065 0.000000089 -0.002120354 5 7 -0.000000007 0.000000009 0.002391170 6 9 -0.000816391 0.001121336 -0.000044639 7 9 -0.000562969 -0.001267816 -0.000044731 8 9 0.001379446 0.000146363 -0.000044731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391170 RMS 0.000862700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002254456 RMS 0.000697967 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -3.83D-04 DEPred=-5.17D-04 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 9.55D-02 DXNew= 1.4270D+00 2.8642D-01 Trust test= 7.40D-01 RLast= 9.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05559 0.05559 0.06005 0.10515 Eigenvalues --- 0.10515 0.15057 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.36964 0.36964 0.41323 0.42875 Eigenvalues --- 0.44583 0.44583 0.46410 RFO step: Lambda=-2.29680076D-05 EMin= 2.29911081D-03 Quartic linear search produced a step of -0.20819. Iteration 1 RMS(Cart)= 0.00638667 RMS(Int)= 0.00003428 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00003223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003223 ClnCor: largest displacement from symmetrization is 8.46D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92663 -0.00075 -0.00029 -0.00160 -0.00189 1.92475 R2 1.92663 -0.00076 -0.00029 -0.00160 -0.00189 1.92475 R3 1.92663 -0.00075 -0.00029 -0.00160 -0.00189 1.92475 R4 3.20187 0.00225 0.01550 0.01394 0.02943 3.23131 R5 2.58748 0.00136 0.00253 -0.00252 0.00001 2.58749 R6 2.58748 0.00136 0.00253 -0.00252 0.00001 2.58749 R7 2.58748 0.00136 0.00253 -0.00252 0.00001 2.58749 A1 1.80777 -0.00047 -0.00484 -0.00001 -0.00479 1.80297 A2 1.80777 -0.00047 -0.00484 -0.00001 -0.00479 1.80297 A3 1.80777 -0.00047 -0.00484 -0.00001 -0.00479 1.80297 A4 2.00131 0.00035 0.00349 0.00001 0.00358 2.00489 A5 2.00131 0.00035 0.00349 0.00001 0.00358 2.00489 A6 2.00131 0.00035 0.00349 0.00001 0.00358 2.00489 A7 1.89569 -0.00022 -0.00222 0.00055 -0.00166 1.89402 A8 1.89569 -0.00022 -0.00222 0.00055 -0.00166 1.89402 A9 1.92535 0.00022 0.00213 -0.00053 0.00161 1.92696 A10 1.89569 -0.00022 -0.00222 0.00055 -0.00166 1.89402 A11 1.92535 0.00022 0.00213 -0.00053 0.00161 1.92696 A12 1.92535 0.00022 0.00213 -0.00053 0.00161 1.92696 D1 1.04509 0.00000 -0.00010 0.00068 0.00058 1.04567 D2 3.13948 0.00000 -0.00010 0.00068 0.00058 3.14007 D3 -1.04931 0.00000 -0.00010 0.00068 0.00058 -1.04872 D4 -1.04931 0.00000 -0.00010 0.00068 0.00058 -1.04872 D5 1.04509 0.00000 -0.00010 0.00068 0.00058 1.04567 D6 3.13948 0.00000 -0.00010 0.00068 0.00058 3.14007 D7 3.13948 0.00000 -0.00010 0.00068 0.00058 3.14007 D8 -1.04931 0.00000 -0.00010 0.00068 0.00058 -1.04872 D9 1.04509 0.00000 -0.00010 0.00068 0.00058 1.04567 Item Value Threshold Converged? Maximum Force 0.002254 0.000015 NO RMS Force 0.000698 0.000010 NO Maximum Displacement 0.020084 0.000060 NO RMS Displacement 0.006378 0.000040 NO Predicted change in Energy=-4.342146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.949488 -0.098742 1.091374 2 1 0 0.560257 -0.772910 1.091374 3 1 0 0.389231 0.871652 1.091374 4 5 0 0.000000 0.000000 -0.973705 5 7 0 0.000000 0.000000 0.736229 6 9 0 -0.783687 1.077682 -1.288759 7 9 0 -0.541456 -1.217534 -1.288759 8 9 0 1.325143 0.139852 -1.288759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.653431 0.000000 3 H 1.653431 1.653431 0.000000 4 B 2.275045 2.275045 2.275045 0.000000 5 N 1.018532 1.018532 1.018532 1.709933 0.000000 6 F 2.660168 3.300895 2.661432 1.369242 2.424075 7 F 2.661432 2.660168 3.300895 1.369242 2.424075 8 F 3.300895 2.661432 2.660168 1.369242 2.424075 6 7 8 6 F 0.000000 7 F 2.307962 0.000000 8 F 2.307962 2.307962 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.825986 0.478565 1.835119 2 1 0 -0.001457 -0.954608 1.835119 3 1 0 0.827443 0.476042 1.835119 4 5 0 0.000000 0.000000 -0.229959 5 7 0 0.000000 0.000000 1.479974 6 9 0 0.000000 1.332503 -0.545014 7 9 0 -1.153981 -0.666251 -0.545014 8 9 0 1.153981 -0.666251 -0.545014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8615715 4.6064270 4.6064270 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.4079006217 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.73D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000016 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -381.145759297 A.U. after 10 cycles NFock= 10 Conv=0.69D-09 -V/T= 2.0073 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 -0.000048104 -0.000007210 0.000000307 2 1 0.000030282 -0.000038034 0.000000263 3 1 0.000017808 0.000045265 0.000000307 4 5 -0.000000070 0.000000096 0.000343115 5 7 -0.000000001 0.000000001 0.000016287 6 9 -0.000123162 0.000167661 -0.000120039 7 9 -0.000083677 -0.000190625 -0.000120119 8 9 0.000206925 0.000022846 -0.000120119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343115 RMS 0.000111489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230234 RMS 0.000090379 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.98D-05 DEPred=-4.34D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.4270D+00 9.5037D-02 Trust test= 9.16D-01 RLast= 3.17D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00230 0.05542 0.05542 0.06965 0.10588 Eigenvalues --- 0.10588 0.15215 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.36964 0.36964 0.40719 0.43088 Eigenvalues --- 0.44583 0.44583 0.47120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.94544795D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97121 0.02879 Iteration 1 RMS(Cart)= 0.00032101 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 8.62D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92475 0.00005 0.00005 0.00007 0.00013 1.92487 R2 1.92475 0.00005 0.00005 0.00007 0.00013 1.92487 R3 1.92475 0.00005 0.00005 0.00007 0.00013 1.92487 R4 3.23131 0.00002 -0.00085 -0.00055 -0.00139 3.22991 R5 2.58749 0.00023 0.00000 0.00071 0.00071 2.58821 R6 2.58749 0.00023 0.00000 0.00072 0.00071 2.58821 R7 2.58749 0.00023 0.00000 0.00072 0.00071 2.58821 A1 1.80297 0.00012 0.00014 0.00036 0.00050 1.80347 A2 1.80297 0.00012 0.00014 0.00036 0.00050 1.80347 A3 1.80297 0.00012 0.00014 0.00036 0.00050 1.80347 A4 2.00489 -0.00009 -0.00010 -0.00027 -0.00037 2.00452 A5 2.00489 -0.00009 -0.00010 -0.00027 -0.00037 2.00452 A6 2.00489 -0.00009 -0.00010 -0.00027 -0.00037 2.00452 A7 1.89402 0.00002 0.00005 0.00004 0.00008 1.89411 A8 1.89402 0.00002 0.00005 0.00004 0.00008 1.89411 A9 1.92696 -0.00002 -0.00005 -0.00003 -0.00008 1.92688 A10 1.89402 0.00002 0.00005 0.00004 0.00008 1.89411 A11 1.92696 -0.00002 -0.00005 -0.00003 -0.00008 1.92688 A12 1.92696 -0.00002 -0.00005 -0.00003 -0.00008 1.92688 D1 1.04567 0.00000 -0.00002 0.00029 0.00027 1.04594 D2 3.14007 0.00000 -0.00002 0.00029 0.00027 3.14034 D3 -1.04872 0.00000 -0.00002 0.00029 0.00027 -1.04845 D4 -1.04872 0.00000 -0.00002 0.00029 0.00027 -1.04845 D5 1.04567 0.00000 -0.00002 0.00029 0.00027 1.04594 D6 3.14007 0.00000 -0.00002 0.00029 0.00027 3.14034 D7 3.14007 0.00000 -0.00002 0.00029 0.00027 3.14034 D8 -1.04872 0.00000 -0.00002 0.00029 0.00027 -1.04845 D9 1.04567 0.00000 -0.00002 0.00029 0.00027 1.04594 Item Value Threshold Converged? Maximum Force 0.000230 0.000015 NO RMS Force 0.000090 0.000010 NO Maximum Displacement 0.001268 0.000060 NO RMS Displacement 0.000321 0.000040 NO Predicted change in Energy=-3.818887D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.949561 -0.098921 1.091255 2 1 0 0.560449 -0.772883 1.091255 3 1 0 0.389112 0.871805 1.091255 4 5 0 0.000000 0.000000 -0.973033 5 7 0 0.000000 0.000000 0.736163 6 9 0 -0.783712 1.077924 -1.288841 7 9 0 -0.541654 -1.217676 -1.288841 8 9 0 1.325365 0.139752 -1.288841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.653589 0.000000 3 H 1.653589 1.653589 0.000000 4 B 2.274365 2.274365 2.274365 0.000000 5 N 1.018598 1.018598 1.018598 1.709196 0.000000 6 F 2.660325 3.301077 2.661364 1.369620 2.424204 7 F 2.661364 2.660325 3.301077 1.369620 2.424204 8 F 3.301077 2.661364 2.660325 1.369620 2.424204 6 7 8 6 F 0.000000 7 F 2.308326 0.000000 8 F 2.308326 2.308326 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.826195 0.478387 1.834992 2 1 0 -0.001198 -0.954699 1.834992 3 1 0 0.827393 0.476312 1.834992 4 5 0 0.000000 0.000000 -0.229296 5 7 0 0.000000 0.000000 1.479900 6 9 0 0.000000 1.332713 -0.545104 7 9 0 -1.154163 -0.666356 -0.545104 8 9 0 1.154163 -0.666356 -0.545104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8600556 4.6058340 4.6058340 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3870164646 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.73D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -381.145759655 A.U. after 8 cycles NFock= 8 Conv=0.28D-09 -V/T= 2.0073 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 0.000002986 -0.000001612 -0.000011830 2 1 -0.000000112 0.000003412 -0.000011874 3 1 -0.000002889 -0.000001780 -0.000011830 4 5 -0.000000068 0.000000093 -0.000011473 5 7 -0.000000001 0.000000002 0.000035351 6 9 0.000015739 -0.000023693 0.000003939 7 9 0.000012592 0.000025346 0.000003858 8 9 -0.000028246 -0.000001769 0.000003858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035351 RMS 0.000013375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028565 RMS 0.000010718 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.57D-07 DEPred=-3.82D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 2.32D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00229 0.05543 0.05543 0.07011 0.10581 Eigenvalues --- 0.10581 0.14990 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.36964 0.36964 0.41422 0.44583 Eigenvalues --- 0.44583 0.44819 0.48487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.43018862D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93028 0.06582 0.00390 Iteration 1 RMS(Cart)= 0.00008801 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.62D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92487 -0.00001 0.00000 -0.00002 -0.00002 1.92485 R2 1.92487 -0.00001 0.00000 -0.00002 -0.00002 1.92485 R3 1.92487 -0.00001 0.00000 -0.00002 -0.00002 1.92485 R4 3.22991 0.00000 -0.00002 0.00007 0.00006 3.22997 R5 2.58821 -0.00003 -0.00005 -0.00002 -0.00007 2.58814 R6 2.58821 -0.00003 -0.00005 -0.00002 -0.00007 2.58814 R7 2.58821 -0.00003 -0.00005 -0.00002 -0.00007 2.58814 A1 1.80347 0.00000 -0.00002 0.00002 0.00001 1.80348 A2 1.80347 0.00000 -0.00002 0.00002 0.00001 1.80348 A3 1.80347 0.00000 -0.00002 0.00002 0.00001 1.80348 A4 2.00452 0.00000 0.00001 -0.00002 0.00000 2.00451 A5 2.00452 0.00000 0.00001 -0.00002 0.00000 2.00451 A6 2.00452 0.00000 0.00001 -0.00002 0.00000 2.00451 A7 1.89411 0.00001 0.00000 0.00007 0.00007 1.89417 A8 1.89411 0.00001 0.00000 0.00007 0.00007 1.89417 A9 1.92688 -0.00001 0.00000 -0.00006 -0.00006 1.92682 A10 1.89411 0.00001 0.00000 0.00007 0.00007 1.89417 A11 1.92688 -0.00001 0.00000 -0.00006 -0.00006 1.92682 A12 1.92688 -0.00001 0.00000 -0.00006 -0.00006 1.92682 D1 1.04594 0.00000 -0.00002 0.00019 0.00017 1.04611 D2 3.14034 0.00000 -0.00002 0.00019 0.00017 3.14051 D3 -1.04845 0.00000 -0.00002 0.00019 0.00017 -1.04828 D4 -1.04845 0.00000 -0.00002 0.00019 0.00017 -1.04828 D5 1.04594 0.00000 -0.00002 0.00019 0.00017 1.04611 D6 3.14034 0.00000 -0.00002 0.00019 0.00017 3.14051 D7 3.14034 0.00000 -0.00002 0.00019 0.00017 3.14051 D8 -1.04845 0.00000 -0.00002 0.00019 0.00017 -1.04828 D9 1.04594 0.00000 -0.00002 0.00019 0.00017 1.04611 Item Value Threshold Converged? Maximum Force 0.000029 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000205 0.000060 NO RMS Displacement 0.000088 0.000040 NO Predicted change in Energy=-5.233493D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.949564 -0.099030 1.091229 2 1 0 0.560544 -0.772832 1.091229 3 1 0 0.389020 0.871862 1.091229 4 5 0 0.000000 0.000000 -0.973024 5 7 0 0.000000 0.000000 0.736201 6 9 0 -0.783628 1.077940 -1.288831 7 9 0 -0.541709 -1.217612 -1.288831 8 9 0 1.325338 0.139672 -1.288831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.653613 0.000000 3 H 1.653613 1.653613 0.000000 4 B 2.274340 2.274340 2.274340 0.000000 5 N 1.018589 1.018589 1.018589 1.709226 0.000000 6 F 2.660353 3.301036 2.661251 1.369584 2.424208 7 F 2.661251 2.660353 3.301036 1.369584 2.424208 8 F 3.301036 2.661251 2.660353 1.369584 2.424208 6 7 8 6 F 0.000000 7 F 2.308264 0.000000 8 F 2.308264 2.308264 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.826288 0.478253 1.834954 2 1 0 -0.001035 -0.954713 1.834954 3 1 0 0.827324 0.476460 1.834954 4 5 0 0.000000 0.000000 -0.229299 5 7 0 0.000000 0.000000 1.479926 6 9 0 0.000000 1.332677 -0.545106 7 9 0 -1.154132 -0.666338 -0.545106 8 9 0 1.154132 -0.666338 -0.545106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8603052 4.6059120 4.6059120 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3899415707 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.73D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -381.145759661 A.U. after 7 cycles NFock= 7 Conv=0.21D-09 -V/T= 2.0073 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 0.000000631 -0.000001680 -0.000003611 2 1 0.000001124 0.000001407 -0.000003654 3 1 -0.000001770 0.000000293 -0.000003611 4 5 -0.000000068 0.000000093 -0.000000542 5 7 -0.000000001 0.000000002 0.000011819 6 9 -0.000001065 -0.000000799 -0.000000080 7 9 0.000001166 -0.000000653 -0.000000161 8 9 -0.000000017 0.000001337 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011819 RMS 0.000002847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003119 RMS 0.000001546 Search for a local minimum. Step number 11 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -6.80D-09 DEPred=-5.23D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.51D-04 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00206 0.05543 0.05543 0.06965 0.10581 Eigenvalues --- 0.10581 0.12402 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.36964 0.36964 0.41310 0.44578 Eigenvalues --- 0.44583 0.44583 0.52238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.00214640D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.36875 -0.34394 -0.02348 -0.00134 Iteration 1 RMS(Cart)= 0.00009495 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.63D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92485 0.00000 -0.00001 0.00000 -0.00001 1.92485 R2 1.92485 0.00000 -0.00001 0.00000 -0.00001 1.92485 R3 1.92485 0.00000 -0.00001 0.00000 -0.00001 1.92485 R4 3.22997 0.00000 0.00003 -0.00001 0.00002 3.22998 R5 2.58814 0.00000 -0.00001 0.00000 0.00000 2.58814 R6 2.58814 0.00000 -0.00001 0.00000 0.00000 2.58814 R7 2.58814 0.00000 -0.00001 0.00000 0.00000 2.58814 A1 1.80348 0.00000 0.00001 -0.00001 0.00000 1.80348 A2 1.80348 0.00000 0.00001 -0.00001 0.00000 1.80348 A3 1.80348 0.00000 0.00001 -0.00001 0.00000 1.80348 A4 2.00451 0.00000 -0.00001 0.00000 0.00000 2.00451 A5 2.00451 0.00000 -0.00001 0.00000 0.00000 2.00451 A6 2.00451 0.00000 -0.00001 0.00000 0.00000 2.00451 A7 1.89417 0.00000 0.00002 0.00001 0.00003 1.89421 A8 1.89417 0.00000 0.00002 0.00001 0.00003 1.89421 A9 1.92682 0.00000 -0.00002 -0.00001 -0.00003 1.92679 A10 1.89417 0.00000 0.00002 0.00001 0.00003 1.89421 A11 1.92682 0.00000 -0.00002 -0.00001 -0.00003 1.92679 A12 1.92682 0.00000 -0.00002 -0.00001 -0.00003 1.92679 D1 1.04611 0.00000 0.00007 0.00013 0.00020 1.04631 D2 3.14051 0.00000 0.00007 0.00013 0.00020 3.14070 D3 -1.04828 0.00000 0.00007 0.00013 0.00020 -1.04809 D4 -1.04828 0.00000 0.00007 0.00013 0.00020 -1.04809 D5 1.04611 0.00000 0.00007 0.00013 0.00020 1.04631 D6 3.14051 0.00000 0.00007 0.00013 0.00020 3.14070 D7 3.14051 0.00000 0.00007 0.00013 0.00020 3.14070 D8 -1.04828 0.00000 0.00007 0.00013 0.00020 -1.04809 D9 1.04611 0.00000 0.00007 0.00013 0.00020 1.04631 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000234 0.000060 NO RMS Displacement 0.000095 0.000040 NO Predicted change in Energy=-5.419622D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.949559 -0.099153 1.091215 2 1 0 0.560649 -0.772766 1.091215 3 1 0 0.388910 0.871919 1.091215 4 5 0 0.000000 0.000000 -0.973016 5 7 0 0.000000 0.000000 0.736218 6 9 0 -0.783555 1.077990 -1.288825 7 9 0 -0.541789 -1.217574 -1.288825 8 9 0 1.325345 0.139584 -1.288825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.653627 0.000000 3 H 1.653627 1.653627 0.000000 4 B 2.274323 2.274323 2.274323 0.000000 5 N 1.018586 1.018586 1.018586 1.709234 0.000000 6 F 2.660416 3.301026 2.661152 1.369583 2.424215 7 F 2.661152 2.660416 3.301026 1.369583 2.424215 8 F 3.301026 2.661152 2.660416 1.369583 2.424215 6 7 8 6 F 0.000000 7 F 2.308260 0.000000 8 F 2.308260 2.308260 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.826389 0.478095 1.834933 2 1 0 -0.000848 -0.954722 1.834933 3 1 0 0.827237 0.476626 1.834933 4 5 0 0.000000 0.000000 -0.229298 5 7 0 0.000000 0.000000 1.479936 6 9 0 0.000000 1.332675 -0.545106 7 9 0 -1.154130 -0.666337 -0.545106 8 9 0 1.154130 -0.666337 -0.545106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8603194 4.6059090 4.6059090 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3900616792 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.73D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -381.145759663 A.U. after 6 cycles NFock= 6 Conv=0.43D-09 -V/T= 2.0073 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 0.000000266 -0.000001514 -0.000000037 2 1 0.000001163 0.000001008 -0.000000081 3 1 -0.000001444 0.000000527 -0.000000037 4 5 -0.000000068 0.000000093 -0.000000189 5 7 -0.000000001 0.000000002 -0.000000032 6 9 -0.000002043 0.000000298 0.000000180 7 9 0.000000705 -0.000002049 0.000000098 8 9 0.000001422 0.000001635 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001521 RMS 0.000000593 Search for a local minimum. Step number 12 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.37D-09 DEPred=-5.42D-10 R= 2.53D+00 Trust test= 2.53D+00 RLast= 5.93D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00122 0.05544 0.05544 0.06992 0.10581 Eigenvalues --- 0.10581 0.14397 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.36964 0.36964 0.41184 0.44583 Eigenvalues --- 0.44583 0.44851 0.50167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.95278152D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.87123 -1.12228 0.23730 0.01312 0.00063 Iteration 1 RMS(Cart)= 0.00008891 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.63D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92485 0.00000 0.00000 0.00000 0.00000 1.92485 R2 1.92485 0.00000 0.00000 0.00000 0.00000 1.92485 R3 1.92485 0.00000 0.00000 0.00000 0.00000 1.92485 R4 3.22998 0.00000 0.00000 0.00000 0.00000 3.22999 R5 2.58814 0.00000 0.00000 0.00000 0.00000 2.58814 R6 2.58814 0.00000 0.00000 0.00000 0.00000 2.58814 R7 2.58814 0.00000 0.00000 0.00000 0.00000 2.58814 A1 1.80348 0.00000 0.00000 0.00000 0.00000 1.80348 A2 1.80348 0.00000 0.00000 0.00000 0.00000 1.80348 A3 1.80348 0.00000 0.00000 0.00000 0.00000 1.80348 A4 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A5 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A6 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A7 1.89421 0.00000 0.00001 0.00000 0.00001 1.89421 A8 1.89421 0.00000 0.00001 0.00000 0.00001 1.89421 A9 1.92679 0.00000 -0.00001 0.00000 -0.00001 1.92678 A10 1.89421 0.00000 0.00001 0.00000 0.00001 1.89421 A11 1.92679 0.00000 -0.00001 0.00000 -0.00001 1.92678 A12 1.92679 0.00000 -0.00001 0.00000 -0.00001 1.92678 D1 1.04631 0.00000 0.00012 0.00006 0.00018 1.04649 D2 3.14070 0.00000 0.00012 0.00006 0.00018 3.14089 D3 -1.04809 0.00000 0.00012 0.00006 0.00018 -1.04790 D4 -1.04809 0.00000 0.00012 0.00006 0.00018 -1.04790 D5 1.04631 0.00000 0.00012 0.00006 0.00018 1.04649 D6 3.14070 0.00000 0.00012 0.00006 0.00018 3.14089 D7 3.14070 0.00000 0.00012 0.00006 0.00018 3.14089 D8 -1.04809 0.00000 0.00012 0.00006 0.00018 -1.04790 D9 1.04631 0.00000 0.00012 0.00006 0.00018 1.04649 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000220 0.000060 NO RMS Displacement 0.000089 0.000040 NO Predicted change in Energy=-1.256762D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.949549 -0.099269 1.091210 2 1 0 0.560744 -0.772698 1.091210 3 1 0 0.388804 0.871968 1.091210 4 5 0 0.000000 0.000000 -0.973015 5 7 0 0.000000 0.000000 0.736220 6 9 0 -0.783489 1.078041 -1.288821 7 9 0 -0.541867 -1.217542 -1.288821 8 9 0 1.325355 0.139501 -1.288821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.653629 0.000000 3 H 1.653629 1.653629 0.000000 4 B 2.274318 2.274318 2.274318 0.000000 5 N 1.018585 1.018585 1.018585 1.709235 0.000000 6 F 2.660486 3.301022 2.661068 1.369584 2.424215 7 F 2.661068 2.660486 3.301022 1.369584 2.424215 8 F 3.301022 2.661068 2.660486 1.369584 2.424215 6 7 8 6 F 0.000000 7 F 2.308264 0.000000 8 F 2.308264 2.308264 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.826479 0.477943 1.834926 2 1 0 -0.000672 -0.954723 1.834926 3 1 0 0.827150 0.476780 1.834926 4 5 0 0.000000 0.000000 -0.229299 5 7 0 0.000000 0.000000 1.479936 6 9 0 0.000000 1.332677 -0.545105 7 9 0 -1.154132 -0.666338 -0.545105 8 9 0 1.154132 -0.666338 -0.545105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8603046 4.6059102 4.6059102 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3899816416 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.73D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -381.145759664 A.U. after 5 cycles NFock= 5 Conv=0.39D-09 -V/T= 2.0073 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 0.000000014 -0.000001348 0.000000772 2 1 0.000001145 0.000000707 0.000000729 3 1 -0.000001174 0.000000662 0.000000772 4 5 -0.000000068 0.000000093 0.000000374 5 7 -0.000000001 0.000000002 -0.000002333 6 9 -0.000001420 -0.000000794 -0.000000051 7 9 0.000001339 -0.000000964 -0.000000132 8 9 0.000000165 0.000001641 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000338 Search for a local minimum. Step number 13 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -8.01D-10 DEPred=-1.26D-10 R= 6.38D+00 Trust test= 6.38D+00 RLast= 5.55D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00068 0.05544 0.05544 0.06996 0.10581 Eigenvalues --- 0.10581 0.16000 0.16000 0.16764 0.25000 Eigenvalues --- 0.25000 0.36964 0.36964 0.41052 0.44583 Eigenvalues --- 0.44583 0.45208 0.49081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.40306774D-12. DidBck=F Rises=F RFO-DIIS coefs: 2.09129 -1.69710 0.71650 -0.10528 -0.00540 Iteration 1 RMS(Cart)= 0.00005340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.63D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92485 0.00000 0.00000 0.00000 0.00000 1.92485 R2 1.92485 0.00000 0.00000 0.00000 0.00000 1.92485 R3 1.92485 0.00000 0.00000 0.00000 0.00000 1.92485 R4 3.22999 0.00000 -0.00001 0.00001 0.00000 3.22998 R5 2.58814 0.00000 0.00000 0.00000 0.00000 2.58814 R6 2.58814 0.00000 0.00000 0.00000 0.00000 2.58814 R7 2.58814 0.00000 0.00000 0.00000 0.00000 2.58814 A1 1.80348 0.00000 0.00000 0.00000 0.00000 1.80348 A2 1.80348 0.00000 0.00000 0.00000 0.00000 1.80348 A3 1.80348 0.00000 0.00000 0.00000 0.00000 1.80348 A4 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A5 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A6 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A7 1.89421 0.00000 0.00000 0.00000 -0.00001 1.89421 A8 1.89421 0.00000 0.00000 0.00000 -0.00001 1.89421 A9 1.92678 0.00000 0.00000 0.00000 0.00001 1.92679 A10 1.89421 0.00000 0.00000 0.00000 -0.00001 1.89421 A11 1.92678 0.00000 0.00000 0.00000 0.00001 1.92679 A12 1.92678 0.00000 0.00000 0.00000 0.00001 1.92679 D1 1.04649 0.00000 0.00010 0.00001 0.00011 1.04661 D2 3.14089 0.00000 0.00010 0.00001 0.00011 3.14100 D3 -1.04790 0.00000 0.00010 0.00001 0.00011 -1.04779 D4 -1.04790 0.00000 0.00010 0.00001 0.00011 -1.04779 D5 1.04649 0.00000 0.00010 0.00001 0.00011 1.04661 D6 3.14089 0.00000 0.00010 0.00001 0.00011 3.14100 D7 3.14089 0.00000 0.00010 0.00001 0.00011 3.14100 D8 -1.04790 0.00000 0.00010 0.00001 0.00011 -1.04779 D9 1.04649 0.00000 0.00010 0.00001 0.00011 1.04661 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000131 0.000060 NO RMS Displacement 0.000053 0.000040 NO Predicted change in Energy=-2.692589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.949540 -0.099339 1.091213 2 1 0 0.560800 -0.772656 1.091213 3 1 0 0.388740 0.871995 1.091213 4 5 0 0.000000 0.000000 -0.973016 5 7 0 0.000000 0.000000 0.736217 6 9 0 -0.783448 1.078071 -1.288822 7 9 0 -0.541913 -1.217521 -1.288822 8 9 0 1.325361 0.139451 -1.288822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.653627 0.000000 3 H 1.653627 1.653627 0.000000 4 B 2.274321 2.274321 2.274321 0.000000 5 N 1.018585 1.018585 1.018585 1.709233 0.000000 6 F 2.660535 3.301024 2.661025 1.369584 2.424213 7 F 2.661025 2.660535 3.301024 1.369584 2.424213 8 F 3.301024 2.661025 2.660535 1.369584 2.424213 6 7 8 6 F 0.000000 7 F 2.308264 0.000000 8 F 2.308264 2.308264 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.826531 0.477851 1.834929 2 1 0 -0.000566 -0.954722 1.834929 3 1 0 0.827096 0.476871 1.834929 4 5 0 0.000000 0.000000 -0.229299 5 7 0 0.000000 0.000000 1.479934 6 9 0 0.000000 1.332677 -0.545105 7 9 0 -1.154132 -0.666339 -0.545105 8 9 0 1.154132 -0.666339 -0.545105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8603028 4.6059110 4.6059110 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3899685058 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.73D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A) Keep R1 ints in memory in canonical form, NReq=9343735. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -381.145759664 A.U. after 5 cycles NFock= 5 Conv=0.49D-09 -V/T= 2.0073 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 0.000000113 -0.000001222 0.000000164 2 1 0.000000987 0.000000730 0.000000121 3 1 -0.000001115 0.000000513 0.000000164 4 5 -0.000000068 0.000000093 0.000000218 5 7 -0.000000001 0.000000002 -0.000000296 6 9 -0.000001367 -0.000001007 -0.000000070 7 9 0.000001497 -0.000000812 -0.000000151 8 9 -0.000000045 0.000001702 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001702 RMS 0.000000749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000109 Search for a local minimum. Step number 14 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -4.62D-10 DEPred=-2.69D-11 R= 1.72D+01 Trust test= 1.72D+01 RLast= 3.33D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00064 0.05544 0.05544 0.06964 0.10581 Eigenvalues --- 0.10581 0.11565 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.36964 0.36964 0.41422 0.44357 Eigenvalues --- 0.44583 0.44583 0.52502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.09991920D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.27184 -0.46621 0.27003 -0.08877 0.01311 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.63D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92485 0.00000 0.00000 0.00000 0.00000 1.92485 R2 1.92485 0.00000 0.00000 0.00000 0.00000 1.92485 R3 1.92485 0.00000 0.00000 0.00000 0.00000 1.92485 R4 3.22998 0.00000 0.00000 0.00000 0.00000 3.22998 R5 2.58814 0.00000 0.00000 0.00000 0.00000 2.58814 R6 2.58814 0.00000 0.00000 0.00000 0.00000 2.58814 R7 2.58814 0.00000 0.00000 0.00000 0.00000 2.58814 A1 1.80348 0.00000 0.00000 0.00000 0.00000 1.80348 A2 1.80348 0.00000 0.00000 0.00000 0.00000 1.80348 A3 1.80348 0.00000 0.00000 0.00000 0.00000 1.80348 A4 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A5 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A6 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A7 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A8 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A9 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A10 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A11 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A12 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 D1 1.04661 0.00000 0.00001 0.00000 0.00001 1.04661 D2 3.14100 0.00000 0.00001 0.00000 0.00001 3.14101 D3 -1.04779 0.00000 0.00001 0.00000 0.00001 -1.04778 D4 -1.04779 0.00000 0.00001 0.00000 0.00001 -1.04778 D5 1.04661 0.00000 0.00001 0.00000 0.00001 1.04661 D6 3.14100 0.00000 0.00001 0.00000 0.00001 3.14101 D7 3.14100 0.00000 0.00001 0.00000 0.00001 3.14101 D8 -1.04779 0.00000 0.00001 0.00000 0.00001 -1.04778 D9 1.04661 0.00000 0.00001 0.00000 0.00001 1.04661 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-6.053167D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0186 -DE/DX = 0.0 ! ! R2 R(2,5) 1.0186 -DE/DX = 0.0 ! ! R3 R(3,5) 1.0186 -DE/DX = 0.0 ! ! R4 R(4,5) 1.7092 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3696 -DE/DX = 0.0 ! ! R6 R(4,7) 1.3696 -DE/DX = 0.0 ! ! R7 R(4,8) 1.3696 -DE/DX = 0.0 ! ! A1 A(5,4,6) 103.3315 -DE/DX = 0.0 ! ! A2 A(5,4,7) 103.3315 -DE/DX = 0.0 ! ! A3 A(5,4,8) 103.3315 -DE/DX = 0.0 ! ! A4 A(6,4,7) 114.8501 -DE/DX = 0.0 ! ! A5 A(6,4,8) 114.8501 -DE/DX = 0.0 ! ! A6 A(7,4,8) 114.8501 -DE/DX = 0.0 ! ! A7 A(1,5,2) 108.5301 -DE/DX = 0.0 ! ! A8 A(1,5,3) 108.5301 -DE/DX = 0.0 ! ! A9 A(1,5,4) 110.3967 -DE/DX = 0.0 ! ! A10 A(2,5,3) 108.5301 -DE/DX = 0.0 ! ! A11 A(2,5,4) 110.3967 -DE/DX = 0.0 ! ! A12 A(3,5,4) 110.3967 -DE/DX = 0.0 ! ! D1 D(6,4,5,1) 59.9661 -DE/DX = 0.0 ! ! D2 D(6,4,5,2) 179.9661 -DE/DX = 0.0 ! ! D3 D(6,4,5,3) -60.0339 -DE/DX = 0.0 ! ! D4 D(7,4,5,1) -60.0339 -DE/DX = 0.0 ! ! D5 D(7,4,5,2) 59.9661 -DE/DX = 0.0 ! ! D6 D(7,4,5,3) 179.9661 -DE/DX = 0.0 ! ! D7 D(8,4,5,1) 179.9661 -DE/DX = 0.0 ! ! D8 D(8,4,5,2) -60.0339 -DE/DX = 0.0 ! ! D9 D(8,4,5,3) 59.9661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.949540 -0.099339 1.091213 2 1 0 0.560800 -0.772656 1.091213 3 1 0 0.388740 0.871995 1.091213 4 5 0 0.000000 0.000000 -0.973016 5 7 0 0.000000 0.000000 0.736217 6 9 0 -0.783448 1.078071 -1.288822 7 9 0 -0.541913 -1.217521 -1.288822 8 9 0 1.325361 0.139451 -1.288822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.653627 0.000000 3 H 1.653627 1.653627 0.000000 4 B 2.274321 2.274321 2.274321 0.000000 5 N 1.018585 1.018585 1.018585 1.709233 0.000000 6 F 2.660535 3.301024 2.661025 1.369584 2.424213 7 F 2.661025 2.660535 3.301024 1.369584 2.424213 8 F 3.301024 2.661025 2.660535 1.369584 2.424213 6 7 8 6 F 0.000000 7 F 2.308264 0.000000 8 F 2.308264 2.308264 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.826531 0.477851 1.834929 2 1 0 -0.000566 -0.954722 1.834929 3 1 0 0.827096 0.476871 1.834929 4 5 0 0.000000 0.000000 -0.229299 5 7 0 0.000000 0.000000 1.479934 6 9 0 0.000000 1.332677 -0.545105 7 9 0 -1.154132 -0.666339 -0.545105 8 9 0 1.154132 -0.666339 -0.545105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8603028 4.6059110 4.6059110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.64264 -24.64263 -24.64263 -14.42175 -6.84121 Alpha occ. eigenvalues -- -1.17341 -1.13250 -1.13250 -0.95960 -0.56435 Alpha occ. eigenvalues -- -0.56435 -0.54349 -0.48267 -0.46896 -0.46896 Alpha occ. eigenvalues -- -0.38057 -0.38057 -0.35939 -0.35939 -0.34968 Alpha occ. eigenvalues -- -0.33658 Alpha virt. eigenvalues -- 0.02444 0.09729 0.09729 0.23045 0.26577 Alpha virt. eigenvalues -- 0.27222 0.27222 0.46726 0.52087 0.52087 Alpha virt. eigenvalues -- 0.56373 0.66778 0.66778 0.71663 0.78849 Alpha virt. eigenvalues -- 0.78849 0.83747 1.10984 1.10984 1.13678 Alpha virt. eigenvalues -- 1.13678 1.15592 1.32444 1.33231 1.33231 Alpha virt. eigenvalues -- 1.35953 1.39087 1.39087 1.48325 1.51278 Alpha virt. eigenvalues -- 1.51278 1.61304 1.66406 1.66406 1.86227 Alpha virt. eigenvalues -- 1.86227 1.87590 1.87590 1.87760 1.95433 Alpha virt. eigenvalues -- 1.95433 1.97650 1.98724 2.00227 2.10195 Alpha virt. eigenvalues -- 2.18630 2.18630 2.19003 2.27951 2.27951 Alpha virt. eigenvalues -- 2.42697 2.42697 2.47427 2.72713 2.79168 Alpha virt. eigenvalues -- 2.79168 2.93155 2.93155 3.03441 3.03441 Alpha virt. eigenvalues -- 3.14337 3.28686 3.37717 3.37717 3.59527 Alpha virt. eigenvalues -- 4.13111 4.45899 4.45899 5.31080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.397100 -0.018666 -0.018666 0.000138 0.326996 0.000853 2 H -0.018666 0.397100 -0.018666 0.000138 0.326996 0.001388 3 H -0.018666 -0.018666 0.397100 0.000138 0.326996 0.000848 4 B 0.000138 0.000138 0.000138 3.117602 0.070115 0.379870 5 N 0.326996 0.326996 0.326996 0.070115 6.717724 -0.035786 6 F 0.000853 0.001388 0.000848 0.379870 -0.035786 9.009824 7 F 0.000848 0.000853 0.001388 0.379870 -0.035786 -0.021694 8 F 0.001388 0.000848 0.000853 0.379870 -0.035786 -0.021694 7 8 1 H 0.000848 0.001388 2 H 0.000853 0.000848 3 H 0.001388 0.000853 4 B 0.379870 0.379870 5 N -0.035786 -0.035786 6 F -0.021694 -0.021694 7 F 9.009824 -0.021694 8 F -0.021694 9.009824 Mulliken charges: 1 1 H 0.310010 2 H 0.310010 3 H 0.310010 4 B 0.672261 5 N -0.661468 6 F -0.313608 7 F -0.313608 8 F -0.313608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.672261 5 N 0.268563 6 F -0.313608 7 F -0.313608 8 F -0.313608 Electronic spatial extent (au): = 356.7975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.9666 Tot= 5.9666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9931 YY= -27.9931 ZZ= -18.5032 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1633 YY= -3.1633 ZZ= 6.3266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -3.4929 ZZZ= 10.1325 XYY= -0.0020 XXY= 3.4929 XXZ= 3.9084 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.9084 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9944 YYYY= -101.9944 ZZZZ= -120.3250 XXXY= 0.0000 XXXZ= 0.0038 YYYX= 0.0000 YYYZ= -1.1935 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.9981 XXZZ= -35.2672 YYZZ= -35.2672 XXYZ= 1.1935 YYXZ= -0.0038 ZZXY= 0.0000 N-N= 1.903899685058D+02 E-N=-1.286440444232D+03 KE= 3.783892729403D+02 1\1\GINC-CX1-27-1-2\FOpt\RB3LYP\6-31G(d,p)\B1F3H3N1\SCAN-USER-1\18-Dec -2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine scf=conver=9\\NH3BF3 optimisation\\0,1\H,-0.9495400038,-0.09 93390141,1.0912126529\H,0.5608001044,-0.7726561297,1.0912126529\H,0.38 87397772,0.8719953302,1.0912126529\B,-0.0000000407,0.0000000621,-0.973 0160521\N,-0.0000000407,0.0000000621,0.736217063\F,-0.7834483247,1.078 0709389,-1.2888216359\F,-0.5419126651,-1.2175214927,-1.2888216359\F,1. 3253608676,0.1394507403,-1.2888216359\\Version=ES64L-G09RevD.01\State= 1-A\HF=-381.1457597\RMSD=4.918e-10\RMSF=7.492e-07\Dipole=0.,0.,2.34744 92\Quadrupole=-2.3518396,-2.3518396,4.7036792,0.,0.,0.\PG=C03 [C3(B1N1 ),X(F3H3)]\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 6 minutes 17.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 18 14:59:17 2014.