Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513707/Gau-25966.inp" -scrdir="/scratch/webmo-13362/513707/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25967. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Aug-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- N2F4 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 F 2 B2 1 A1 F 2 B3 1 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 1.52303 B2 1.38568 B3 1.38568 B4 1.38568 B5 1.38568 A1 99.58331 A2 99.58331 A3 99.58331 A4 99.58331 D1 104.94092 D2 30.11816 D3 135.05908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 estimate D2E/DX2 ! ! R2 R(1,5) 1.3857 estimate D2E/DX2 ! ! R3 R(1,6) 1.3857 estimate D2E/DX2 ! ! R4 R(2,3) 1.3857 estimate D2E/DX2 ! ! R5 R(2,4) 1.3857 estimate D2E/DX2 ! ! A1 A(2,1,5) 99.5833 estimate D2E/DX2 ! ! A2 A(2,1,6) 99.5833 estimate D2E/DX2 ! ! A3 A(5,1,6) 102.883 estimate D2E/DX2 ! ! A4 A(1,2,3) 99.5833 estimate D2E/DX2 ! ! A5 A(1,2,4) 99.5833 estimate D2E/DX2 ! ! A6 A(3,2,4) 102.883 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 30.1182 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 135.0591 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 135.0591 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.523028 3 9 0 1.366343 0.000000 1.753719 4 9 0 -0.352275 1.320150 1.753719 5 9 0 1.181877 -0.685610 -0.230690 6 9 0 -0.967146 -0.965154 -0.230690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.523028 0.000000 3 F 2.223156 1.385681 0.000000 4 F 2.223156 1.385681 2.167128 0.000000 5 F 1.385681 2.223156 2.107598 3.211631 0.000000 6 F 1.385681 2.223156 3.211631 3.088456 2.167128 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.151085 0.746376 -0.229050 2 7 0 0.151085 -0.746376 -0.229050 3 9 0 -0.151085 -1.042912 1.090371 4 9 0 -0.962911 -1.207246 -0.912221 5 9 0 0.151085 1.042912 1.090371 6 9 0 0.962911 1.207246 -0.912221 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4647590 3.3907875 2.3716836 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7111970617 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 1.46D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 ExpMin= 2.12D-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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.538668958 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.76748 -24.76747 -24.76602 -24.76602 -14.57980 Alpha occ. eigenvalues -- -14.57970 -1.34982 -1.30363 -1.24457 -1.22452 Alpha occ. eigenvalues -- -0.92753 -0.76512 -0.63232 -0.62325 -0.60027 Alpha occ. eigenvalues -- -0.55973 -0.52200 -0.48512 -0.48202 -0.44659 Alpha occ. eigenvalues -- -0.43590 -0.43079 -0.41467 -0.38162 -0.32639 Alpha virt. eigenvalues -- -0.02453 -0.01121 0.03483 0.04830 0.06317 Alpha virt. eigenvalues -- 0.55790 0.57275 0.59801 0.60563 0.64462 Alpha virt. eigenvalues -- 0.66130 0.80279 0.94319 0.95003 1.00579 Alpha virt. eigenvalues -- 1.01509 1.08554 1.09935 1.14018 1.22463 Alpha virt. eigenvalues -- 1.24267 1.24940 1.30129 1.31628 1.33542 Alpha virt. eigenvalues -- 1.34648 1.39253 1.39773 1.44896 1.57185 Alpha virt. eigenvalues -- 1.62713 1.64348 1.66685 1.69192 1.80176 Alpha virt. eigenvalues -- 1.80202 1.85213 1.86448 1.88864 1.91242 Alpha virt. eigenvalues -- 1.92001 1.99245 2.01515 2.05135 2.06686 Alpha virt. eigenvalues -- 2.09047 2.17162 2.20004 2.25559 2.28672 Alpha virt. eigenvalues -- 2.57986 2.58988 2.62725 2.65204 2.68120 Alpha virt. eigenvalues -- 2.90207 2.96260 2.98013 3.22200 3.53381 Alpha virt. eigenvalues -- 3.80546 4.01079 4.02854 4.35573 5.81030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.514634 -0.031565 -0.020815 -0.020462 0.081528 0.085172 2 N -0.031565 6.514634 0.081528 0.085172 -0.020815 -0.020462 3 F -0.020815 0.081528 9.176216 -0.027168 -0.014674 0.000723 4 F -0.020462 0.085172 -0.027168 9.156558 0.000723 0.000874 5 F 0.081528 -0.020815 -0.014674 0.000723 9.176216 -0.027168 6 F 0.085172 -0.020462 0.000723 0.000874 -0.027168 9.156558 Mulliken charges: 1 1 N 0.391508 2 N 0.391508 3 F -0.195811 4 F -0.195697 5 F -0.195811 6 F -0.195697 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.391508 2 N 0.391508 3 F -0.195811 4 F -0.195697 5 F -0.195811 6 F -0.195697 Electronic spatial extent (au): = 453.3153 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0315 Tot= 0.0315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1245 YY= -30.2369 ZZ= -29.9228 XY= 0.0912 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0297 YY= -0.1422 ZZ= 0.1719 XY= 0.0912 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 2.6871 XYY= -0.0000 XXY= -0.0000 XXZ= 1.5509 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.2158 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.5105 YYYY= -193.9416 ZZZZ= -129.0883 XXXY= -31.2076 XXXZ= 0.0000 YYYX= -32.3739 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.2881 XXZZ= -33.7721 YYZZ= -55.5258 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -10.4481 N-N= 2.737111970617D+02 E-N=-1.754809478155D+03 KE= 5.052110058922D+02 Symmetry A KE= 2.539305386551D+02 Symmetry B KE= 2.512804672371D+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 7 0.005518062 -0.008154417 -0.002925221 2 7 0.008864845 0.004284629 0.002925221 3 9 -0.003781923 0.008826299 0.028999604 4 9 -0.001472413 0.000308313 0.001698088 5 9 -0.007700238 -0.005736970 -0.028999604 6 9 -0.001428333 0.000472146 -0.001698088 ------------------------------------------------------------------- Cartesian Forces: Max 0.028999604 RMS 0.010769456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073756696 RMS 0.028924796 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30077 R2 0.00000 0.48078 R3 0.00000 0.00000 0.48078 R4 0.00000 0.00000 0.00000 0.48078 R5 0.00000 0.00000 0.00000 0.00000 0.48078 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.25000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.11627 0.11627 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30077 0.48078 0.48078 Eigenvalues --- 0.48078 0.48078 RFO step: Lambda=-4.51002822D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.20371491 RMS(Int)= 0.01859408 Iteration 2 RMS(Cart)= 0.01547076 RMS(Int)= 0.00152520 Iteration 3 RMS(Cart)= 0.00015081 RMS(Int)= 0.00152275 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00152275 ClnCor: largest displacement from symmetrization is 1.13D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87811 0.03362 0.00000 0.07807 0.07807 2.95618 R2 2.61856 0.00110 0.00000 0.00168 0.00168 2.62024 R3 2.61856 0.00095 0.00000 0.00145 0.00145 2.62001 R4 2.61856 0.00110 0.00000 0.00168 0.00168 2.62024 R5 2.61856 0.00095 0.00000 0.00145 0.00145 2.62001 A1 1.73806 0.07376 0.00000 0.20197 0.20121 1.93926 A2 1.73806 0.00132 0.00000 0.00483 0.00365 1.74170 A3 1.79565 -0.01307 0.00000 -0.02972 -0.03264 1.76301 A4 1.73806 0.07376 0.00000 0.20197 0.20121 1.93926 A5 1.73806 0.00132 0.00000 0.00483 0.00365 1.74170 A6 1.79565 -0.01307 0.00000 -0.02972 -0.03264 1.76301 D1 0.52566 0.00363 0.00000 0.09661 0.09398 0.61965 D2 2.35723 0.00656 0.00000 0.11122 0.11122 2.46845 D3 2.35723 0.00656 0.00000 0.11122 0.11122 2.46845 D4 -2.09440 0.00950 0.00000 0.12584 0.12846 -1.96593 Item Value Threshold Converged? Maximum Force 0.073757 0.000450 NO RMS Force 0.028925 0.000300 NO Maximum Displacement 0.521650 0.001800 NO RMS Displacement 0.205271 0.001200 NO Predicted change in Energy=-2.482960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045610 -0.038318 -0.020252 2 7 0 0.058680 0.010259 1.543281 3 9 0 1.354874 0.086332 2.029764 4 9 0 -0.375759 1.311741 1.742399 5 9 0 1.128636 -0.754532 -0.506736 6 9 0 -0.983241 -0.946096 -0.219371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.564342 0.000000 3 F 2.435627 1.386569 0.000000 4 F 2.259901 1.386450 2.139929 0.000000 5 F 1.386569 2.435627 2.681803 3.404599 0.000000 6 F 1.386450 2.259901 3.404599 3.052114 2.139929 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.146813 0.768269 -0.170731 2 7 0 0.146813 -0.768269 -0.170731 3 9 0 -0.146813 -1.332840 1.061185 4 9 0 -0.925640 -1.213277 -0.928395 5 9 0 0.146813 1.332840 1.061185 6 9 0 0.925640 1.213277 -0.928395 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4619452 2.9054502 2.1586003 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.9007410222 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.18D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999938 -0.000000 0.000000 -0.011106 Ang= -1.27 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) ExpMin= 2.12D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.538426463 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0070 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 7 0.001988351 0.013014115 -0.017812889 2 7 -0.004810378 -0.012254835 0.017812889 3 9 0.000381034 -0.003870118 -0.019320475 4 9 -0.000666936 -0.002816474 -0.008311765 5 9 0.002271558 0.003156426 0.019320475 6 9 0.000836370 0.002770887 0.008311765 ------------------------------------------------------------------- Cartesian Forces: Max 0.019320475 RMS 0.010309037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044521698 RMS 0.018376119 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 2.42D-04 DEPred=-2.48D-02 R=-9.77D-03 Trust test=-9.77D-03 RLast= 3.73D-01 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31082 R2 0.00519 0.48181 R3 0.00284 0.00060 0.48113 R4 0.00519 0.00103 0.00060 0.48181 R5 0.00284 0.00060 0.00035 0.00060 0.48113 A1 0.04013 0.01438 0.00802 0.01438 0.00802 A2 0.01216 0.00227 0.00133 0.00227 0.00133 A3 -0.01170 -0.00324 -0.00184 -0.00324 -0.00184 A4 0.04013 0.01438 0.00802 0.01438 0.00802 A5 0.01216 0.00227 0.00133 0.00227 0.00133 A6 -0.01170 -0.00324 -0.00184 -0.00324 -0.00184 D1 -0.00097 -0.00014 -0.00008 -0.00014 -0.00008 D2 0.00572 0.00104 0.00061 0.00104 0.00061 D3 0.00572 0.00104 0.00061 0.00104 0.00061 D4 0.01240 0.00222 0.00131 0.00222 0.00131 A1 A2 A3 A4 A5 A1 0.38586 A2 0.03314 0.25497 A3 -0.03596 -0.00736 0.25888 A4 0.13586 0.03314 -0.03596 0.38586 A5 0.03314 0.00497 -0.00736 0.03314 0.25497 A6 -0.03596 -0.00736 0.00888 -0.03596 -0.00736 D1 -0.00247 -0.00029 0.00051 -0.00247 -0.00029 D2 0.01549 0.00227 -0.00342 0.01549 0.00227 D3 0.01549 0.00227 -0.00342 0.01549 0.00227 D4 0.03345 0.00484 -0.00735 0.03345 0.00484 A6 D1 D2 D3 D4 A6 0.25888 D1 0.00051 0.00231 D2 -0.00342 -0.00013 0.00334 D3 -0.00342 -0.00013 0.00104 0.00334 D4 -0.00735 -0.00028 0.00221 0.00221 0.00700 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.10059 0.10168 0.24303 0.25000 Eigenvalues --- 0.25000 0.29655 0.47171 0.48078 0.48078 Eigenvalues --- 0.48078 0.58883 RFO step: Lambda=-1.28058984D-02 EMin= 2.56737082D-03 Quartic linear search produced a step of -0.57611. Iteration 1 RMS(Cart)= 0.12362081 RMS(Int)= 0.15861800 Iteration 2 RMS(Cart)= 0.11414868 RMS(Int)= 0.05548831 Iteration 3 RMS(Cart)= 0.06140709 RMS(Int)= 0.00190867 Iteration 4 RMS(Cart)= 0.00191088 RMS(Int)= 0.00022004 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00022004 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022004 ClnCor: largest displacement from symmetrization is 7.55D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95618 -0.01044 -0.04498 0.04296 -0.00202 2.95416 R2 2.62024 -0.00663 -0.00097 -0.00481 -0.00578 2.61446 R3 2.62001 -0.00363 -0.00084 -0.00219 -0.00303 2.61698 R4 2.62024 -0.00663 -0.00097 -0.00481 -0.00578 2.61446 R5 2.62001 -0.00363 -0.00084 -0.00219 -0.00303 2.61698 A1 1.93926 -0.04452 -0.11592 0.06051 -0.05532 1.88394 A2 1.74170 -0.01551 -0.00210 -0.02881 -0.03076 1.71094 A3 1.76301 0.01278 0.01880 -0.01290 0.00633 1.76934 A4 1.93926 -0.04452 -0.11592 0.06051 -0.05532 1.88394 A5 1.74170 -0.01551 -0.00210 -0.02881 -0.03076 1.71094 A6 1.76301 0.01278 0.01880 -0.01290 0.00633 1.76934 D1 0.61965 0.00458 -0.05415 -0.43023 -0.48398 0.13566 D2 2.46845 -0.00112 -0.06408 -0.44001 -0.50409 1.96436 D3 2.46845 -0.00112 -0.06408 -0.44001 -0.50409 1.96436 D4 -1.96593 -0.00682 -0.07401 -0.44980 -0.52420 -2.49013 Item Value Threshold Converged? Maximum Force 0.044522 0.000450 NO RMS Force 0.018376 0.000300 NO Maximum Displacement 0.522109 0.001800 NO RMS Displacement 0.290273 0.001200 NO Predicted change in Energy=-1.139552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.089138 -0.025770 -0.018644 2 7 0 -0.064173 0.067019 1.541672 3 9 0 1.233874 -0.162887 1.961579 4 9 0 -0.147918 1.444689 1.654892 5 9 0 1.149026 -0.478244 -0.438551 6 9 0 -0.852871 -1.175422 -0.131864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.563272 0.000000 3 F 2.385466 1.383512 0.000000 4 F 2.228549 1.384849 2.141893 0.000000 5 F 1.383512 2.385466 2.422246 3.124458 0.000000 6 F 1.384849 2.228549 3.124458 3.248759 2.141893 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.035016 0.780851 -0.314782 2 7 0 0.035016 -0.780851 -0.314782 3 9 0 -0.035016 -1.210617 0.998421 4 9 0 -1.254181 -1.032298 -0.753591 5 9 0 0.035016 1.210617 0.998421 6 9 0 1.254181 1.032298 -0.753591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4895720 2.9195170 2.4592885 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.1481873033 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 1.70D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998593 -0.000000 0.000000 0.053032 Ang= 6.08 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998451 -0.000000 0.000000 0.055630 Ang= 6.38 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.544536727 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0068 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 7 0.001433134 -0.008938688 0.002780670 2 7 0.005724949 0.007012772 -0.002780670 3 9 -0.002050324 -0.004475722 -0.005950671 4 9 -0.002289753 0.002610125 0.002536746 5 9 0.000472335 0.004900288 0.005950671 6 9 -0.003290340 -0.001108775 -0.002536746 ------------------------------------------------------------------- Cartesian Forces: Max 0.008938688 RMS 0.004318222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013681023 RMS 0.006507627 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 DE= -5.87D-03 DEPred=-1.14D-03 R= 5.15D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 2.5227D-01 2.4531D+00 Trust test= 5.15D+00 RLast= 8.18D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35398 R2 0.01269 0.48270 R3 -0.00321 0.00007 0.48131 R4 0.01269 0.00192 0.00007 0.48270 R5 -0.00321 0.00007 0.00053 0.00007 0.48131 A1 0.14183 0.03122 -0.00519 0.03122 -0.00519 A2 -0.00232 0.00081 0.00202 0.00081 0.00202 A3 -0.02889 -0.00648 0.00089 -0.00648 0.00089 A4 0.14183 0.03122 -0.00519 0.03122 -0.00519 A5 -0.00232 0.00081 0.00202 0.00081 0.00202 A6 -0.02889 -0.00648 0.00089 -0.00648 0.00089 D1 0.02275 0.00214 -0.00106 0.00214 -0.00106 D2 0.01934 0.00273 -0.00044 0.00273 -0.00044 D3 0.01934 0.00273 -0.00044 0.00273 -0.00044 D4 0.01594 0.00333 0.00019 0.00333 0.00019 A1 A2 A3 A4 A5 A1 0.62384 A2 0.00114 0.25711 A3 -0.07698 -0.00095 0.26558 A4 0.37384 0.00114 -0.07698 0.62384 A5 0.00114 0.00711 -0.00095 0.00114 0.25711 A6 -0.07698 -0.00095 0.01558 -0.07698 -0.00095 D1 0.04970 -0.00351 -0.01005 0.04970 -0.00351 D2 0.04624 -0.00056 -0.00926 0.04624 -0.00056 D3 0.04624 -0.00056 -0.00926 0.04624 -0.00056 D4 0.04278 0.00238 -0.00846 0.04278 0.00238 A6 D1 D2 D3 D4 A6 0.26558 D1 -0.01005 0.00709 D2 -0.00926 0.00433 0.00653 D3 -0.00926 0.00433 0.00423 0.00653 D4 -0.00846 0.00387 0.00414 0.00414 0.00670 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.10769 0.10985 0.25000 0.25000 Eigenvalues --- 0.26329 0.29726 0.47713 0.48078 0.48078 Eigenvalues --- 0.48215 1.11159 RFO step: Lambda=-8.40026019D-04 EMin= 1.43708438D-03 Quartic linear search produced a step of -0.16312. Iteration 1 RMS(Cart)= 0.02226247 RMS(Int)= 0.00039498 Iteration 2 RMS(Cart)= 0.00048956 RMS(Int)= 0.00010996 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010996 ClnCor: largest displacement from symmetrization is 3.13D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95416 -0.00585 -0.01241 0.00867 -0.00373 2.95043 R2 2.61446 -0.00299 0.00067 -0.00526 -0.00459 2.60987 R3 2.61698 0.00294 0.00026 0.00519 0.00545 2.62243 R4 2.61446 -0.00299 0.00067 -0.00526 -0.00459 2.60987 R5 2.61698 0.00294 0.00026 0.00519 0.00545 2.62243 A1 1.88394 -0.01368 -0.02380 0.01803 -0.00582 1.87812 A2 1.71094 0.00742 0.00442 0.02816 0.03251 1.74345 A3 1.76934 0.00434 0.00429 0.02044 0.02452 1.79386 A4 1.88394 -0.01368 -0.02380 0.01803 -0.00582 1.87812 A5 1.71094 0.00742 0.00442 0.02816 0.03251 1.74345 A6 1.76934 0.00434 0.00429 0.02044 0.02452 1.79386 D1 0.13566 -0.00561 0.06362 -0.11242 -0.04900 0.08666 D2 1.96436 -0.00134 0.06408 -0.07577 -0.01169 1.95267 D3 1.96436 -0.00134 0.06408 -0.07577 -0.01169 1.95267 D4 -2.49013 0.00293 0.06455 -0.03912 0.02562 -2.46451 Item Value Threshold Converged? Maximum Force 0.013681 0.000450 NO RMS Force 0.006508 0.000300 NO Maximum Displacement 0.033466 0.001800 NO RMS Displacement 0.022010 0.001200 NO Predicted change in Energy=-6.632201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.089317 -0.043480 -0.016408 2 7 0 -0.055441 0.082427 1.539436 3 9 0 1.238361 -0.170702 1.951011 4 9 0 -0.154844 1.460486 1.669327 5 9 0 1.156828 -0.473735 -0.427983 6 9 0 -0.866789 -1.185610 -0.146298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.561298 0.000000 3 F 2.376899 1.381083 0.000000 4 F 2.260068 1.387731 2.163594 0.000000 5 F 1.381083 2.376899 2.399601 3.140127 0.000000 6 F 1.387731 2.260068 3.140127 3.287124 2.163594 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022482 0.780325 -0.309999 2 7 0 0.022482 -0.780325 -0.309999 3 9 0 -0.022482 -1.199590 1.005139 4 9 0 -1.259618 -1.055774 -0.764028 5 9 0 0.022482 1.199590 1.005139 6 9 0 1.259618 1.055774 -0.764028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4486944 2.8977304 2.4277435 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.3120468300 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 1.81D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.000000 -0.000000 -0.003374 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) ExpMin= 2.12D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.544997446 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0069 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 7 -0.000610056 0.003282180 0.000663006 2 7 -0.002174643 -0.002532944 -0.000663006 3 9 -0.001658925 -0.000018112 -0.004998815 4 9 0.002547282 -0.002229702 -0.002484274 5 9 -0.001425869 0.000848090 0.004998815 6 9 0.003322211 0.000650487 0.002484274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004998815 RMS 0.002515658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010977222 RMS 0.005470064 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.61D-04 DEPred=-6.63D-04 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-02 DXNew= 4.2426D-01 2.4795D-01 Trust test= 6.95D-01 RLast= 8.26D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33206 R2 -0.00057 0.47590 R3 0.01873 0.00695 0.49305 R4 -0.00057 -0.00488 0.00695 0.47590 R5 0.01873 0.00695 0.01226 0.00695 0.49305 A1 0.08032 0.00195 0.01466 0.00195 0.01466 A2 0.05725 0.02129 0.02436 0.02129 0.02436 A3 0.01401 0.01278 -0.00684 0.01278 -0.00684 A4 0.08032 0.00195 0.01466 0.00195 0.01466 A5 0.05725 0.02129 0.02436 0.02129 0.02436 A6 0.01401 0.01278 -0.00684 0.01278 -0.00684 D1 0.00199 -0.00214 -0.02389 -0.00214 -0.02389 D2 0.01359 -0.00037 0.00333 -0.00037 0.00333 D3 0.01359 -0.00037 0.00333 -0.00037 0.00333 D4 0.02519 0.00141 0.03055 0.00141 0.03055 A1 A2 A3 A4 A5 A1 0.50292 A2 0.06682 0.29463 A3 -0.00021 -0.03188 0.21841 A4 0.25292 0.06682 -0.00021 0.50292 A5 0.06682 0.04463 -0.03188 0.06682 0.29463 A6 -0.00021 -0.03188 -0.03159 -0.00021 -0.03188 D1 0.04543 -0.05318 -0.01498 0.04543 -0.05318 D2 0.03256 0.01023 -0.00008 0.03256 0.01023 D3 0.03256 0.01023 -0.00008 0.03256 0.01023 D4 0.01970 0.07364 0.01483 0.01970 0.07364 A6 D1 D2 D3 D4 A6 0.21841 D1 -0.01498 0.04386 D2 -0.00008 0.00146 0.00514 D3 -0.00008 0.00146 0.00284 0.00514 D4 0.01483 -0.03864 0.00423 0.00423 0.04939 ITU= 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.10533 0.14694 0.25000 0.25000 Eigenvalues --- 0.27505 0.35187 0.46737 0.48078 0.48078 Eigenvalues --- 0.52384 0.82230 RFO step: Lambda=-7.12473412D-04 EMin= 1.39418022D-03 Quartic linear search produced a step of -0.22824. Iteration 1 RMS(Cart)= 0.08591012 RMS(Int)= 0.00350827 Iteration 2 RMS(Cart)= 0.00364627 RMS(Int)= 0.00001738 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00001724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001724 ClnCor: largest displacement from symmetrization is 1.15D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95043 -0.00853 0.00085 -0.00600 -0.00515 2.94527 R2 2.60987 -0.00304 0.00105 -0.00740 -0.00635 2.60351 R3 2.62243 -0.00263 -0.00124 0.00018 -0.00106 2.62137 R4 2.60987 -0.00304 0.00105 -0.00740 -0.00635 2.60351 R5 2.62243 -0.00263 -0.00124 0.00018 -0.00106 2.62137 A1 1.87812 -0.01098 0.00133 0.00955 0.01088 1.88901 A2 1.74345 -0.00538 -0.00742 0.00484 -0.00257 1.74088 A3 1.79386 0.00096 -0.00560 -0.00045 -0.00601 1.78785 A4 1.87812 -0.01098 0.00133 0.00955 0.01088 1.88901 A5 1.74345 -0.00538 -0.00742 0.00484 -0.00257 1.74088 A6 1.79386 0.00096 -0.00560 -0.00045 -0.00601 1.78785 D1 0.08666 0.00253 0.01118 -0.15307 -0.14186 -0.05520 D2 1.95267 -0.00155 0.00267 -0.14903 -0.14637 1.80630 D3 1.95267 -0.00155 0.00267 -0.14903 -0.14637 1.80630 D4 -2.46451 -0.00564 -0.00585 -0.14499 -0.15087 -2.61538 Item Value Threshold Converged? Maximum Force 0.010977 0.000450 NO RMS Force 0.005470 0.000300 NO Maximum Displacement 0.151720 0.001800 NO RMS Displacement 0.086116 0.001200 NO Predicted change in Energy=-4.414841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.121832 -0.047095 -0.013945 2 7 0 -0.081752 0.101870 1.536973 3 9 0 1.183131 -0.231482 1.969478 4 9 0 -0.077774 1.485207 1.639962 5 9 0 1.139554 -0.393448 -0.446450 6 9 0 -0.812528 -1.245667 -0.116934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.558571 0.000000 3 F 2.381364 1.377721 0.000000 4 F 2.255061 1.387171 2.155338 0.000000 5 F 1.377721 2.381364 2.421743 3.060121 0.000000 6 F 1.387171 2.255061 3.060121 3.329297 2.155338 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.014141 0.779157 -0.342895 2 7 0 -0.014141 -0.779157 -0.342895 3 9 0 0.014141 -1.210789 0.965160 4 9 0 -1.338291 -0.989966 -0.698465 5 9 0 -0.014141 1.210789 0.965160 6 9 0 1.338291 0.989966 -0.698465 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4919659 2.8390444 2.5214303 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.0282736831 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 1.88D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999881 0.000000 0.000000 0.015457 Ang= 1.77 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) ExpMin= 2.12D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.545856426 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0069 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 7 -0.002761944 0.001227939 0.003977479 2 7 -0.003005221 0.000323744 -0.003977479 3 9 0.000744721 -0.002186832 -0.005016293 4 9 0.001529343 -0.000854420 -0.001644145 5 9 0.001741497 0.001517904 0.005016293 6 9 0.001751605 -0.000028334 0.001644145 ------------------------------------------------------------------- Cartesian Forces: Max 0.005016293 RMS 0.002608292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013304513 RMS 0.005950634 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -8.59D-04 DEPred=-4.41D-04 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 4.2426D-01 8.8061D-01 Trust test= 1.95D+00 RLast= 2.94D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.14765 R2 0.05895 0.36688 R3 0.05324 -0.07409 0.43184 R4 0.05895 -0.11390 -0.07409 0.36688 R5 0.05324 -0.07409 -0.04895 -0.07409 0.43184 A1 -0.14726 0.06421 0.04893 0.06421 0.04893 A2 0.07610 -0.10395 -0.07266 -0.10395 -0.07266 A3 0.05111 -0.04825 -0.05218 -0.04825 -0.05218 A4 -0.14726 0.06421 0.04893 0.06421 0.04893 A5 0.07610 -0.10395 -0.07266 -0.10395 -0.07266 A6 0.05111 -0.04825 -0.05218 -0.04825 -0.05218 D1 -0.06998 0.08999 0.04375 0.08999 0.04375 D2 -0.01480 0.00714 0.00737 0.00714 0.00737 D3 -0.01480 0.00714 0.00737 0.00714 0.00737 D4 0.04038 -0.07570 -0.02901 -0.07570 -0.02901 A1 A2 A3 A4 A5 A1 0.22020 A2 0.07610 0.13296 A3 0.03972 -0.10124 0.18402 A4 -0.02980 0.07610 0.03972 0.22020 A5 0.07610 -0.11704 -0.10124 0.07610 0.13296 A6 0.03972 -0.10124 -0.06598 0.03972 -0.10124 D1 -0.03542 0.04678 0.03748 -0.03542 0.04678 D2 -0.00270 0.01097 0.00474 -0.00270 0.01097 D3 -0.00270 0.01097 0.00474 -0.00270 0.01097 D4 0.03003 -0.02484 -0.02799 0.03003 -0.02484 A6 D1 D2 D3 D4 A6 0.18402 D1 0.03748 -0.03794 D2 0.00474 -0.00838 0.00074 D3 0.00474 -0.00838 -0.00156 0.00074 D4 -0.02799 0.02349 0.00526 0.00526 -0.01068 ITU= 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.57491 0.00018 0.09399 0.10469 0.21941 Eigenvalues --- 0.25000 0.25000 0.36622 0.39522 0.48078 Eigenvalues --- 0.48078 0.48187 RFO step: Lambda=-5.75009207D-01 EMin=-5.74907318D-01 I= 1 Eig= -5.75D-01 Dot1= -4.59D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.59D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.09D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.22183058 RMS(Int)= 0.02266586 Iteration 2 RMS(Cart)= 0.02220327 RMS(Int)= 0.00453068 Iteration 3 RMS(Cart)= 0.00051221 RMS(Int)= 0.00451832 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00451832 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00451832 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94527 -0.01087 0.00000 -0.20014 -0.20014 2.74513 R2 2.60351 -0.00036 0.00000 0.16410 0.16410 2.76762 R3 2.62137 -0.00097 0.00000 0.11327 0.11327 2.73465 R4 2.60351 -0.00036 0.00000 0.16410 0.16410 2.76762 R5 2.62137 -0.00097 0.00000 0.11327 0.11327 2.73465 A1 1.88901 -0.01330 0.00000 -0.15696 -0.15296 1.73604 A2 1.74088 -0.00319 0.00000 0.21075 0.21365 1.95454 A3 1.78785 0.00231 0.00000 0.12971 0.13826 1.92611 A4 1.88901 -0.01330 0.00000 -0.15696 -0.15296 1.73604 A5 1.74088 -0.00319 0.00000 0.21075 0.21365 1.95454 A6 1.78785 0.00231 0.00000 0.12971 0.13826 1.92611 D1 -0.05520 0.00058 0.00000 -0.20920 -0.20174 -0.25694 D2 1.80630 -0.00187 0.00000 -0.02828 -0.02828 1.77803 D3 1.80630 -0.00187 0.00000 -0.02828 -0.02828 1.77803 D4 -2.61538 -0.00431 0.00000 0.15265 0.14519 -2.47019 Item Value Threshold Converged? Maximum Force 0.013305 0.000450 NO RMS Force 0.005951 0.000300 NO Maximum Displacement 0.422651 0.001800 NO RMS Displacement 0.221577 0.001200 NO Predicted change in Energy=-1.082572D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.155367 -0.122767 0.052781 2 7 0 -0.072788 0.184153 1.470247 3 9 0 1.277489 -0.311577 1.745821 4 9 0 -0.147662 1.607284 1.721701 5 9 0 1.261363 -0.371513 -0.222792 6 9 0 -0.934237 -1.316194 -0.198673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.452663 0.000000 3 F 2.226007 1.464561 0.000000 4 F 2.403836 1.447113 2.390327 0.000000 5 F 1.464561 2.226007 1.969591 3.111598 0.000000 6 F 1.447113 2.403836 3.111598 3.585144 2.390327 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.078906 0.722033 -0.356635 2 7 0 -0.078906 -0.722033 -0.356635 3 9 0 0.078906 -0.981629 1.076070 4 9 0 -1.397227 -1.122974 -0.798687 5 9 0 -0.078906 0.981629 1.076070 6 9 0 1.397227 1.122974 -0.798687 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0993808 2.9091469 2.3160801 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.2755844097 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.90D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999847 -0.000000 -0.000000 -0.017503 Ang= -2.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) ExpMin= 2.12D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.490114667 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0075 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 7 0.029660213 0.038459934 -0.034494954 2 7 0.006357245 -0.048150599 0.034494954 3 9 -0.040712320 0.035961868 0.057392030 4 9 0.020650985 -0.038745492 -0.030418498 5 9 -0.053260972 -0.010677915 -0.057392030 6 9 0.037304849 0.023152205 0.030418498 ------------------------------------------------------------------- Cartesian Forces: Max 0.057392030 RMS 0.037485334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168396422 RMS 0.073926535 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23237 R2 -0.00083 0.44485 R3 -0.00361 -0.02309 0.46821 R4 -0.00083 -0.03593 -0.02309 0.44485 R5 -0.00361 -0.02309 -0.01257 -0.02309 0.46821 A1 -0.00934 -0.01618 -0.03477 -0.01618 -0.03477 A2 -0.03092 -0.02670 -0.01045 -0.02670 -0.01045 A3 -0.01749 0.00149 -0.00754 0.00149 -0.00754 A4 -0.00934 -0.01618 -0.03477 -0.01618 -0.03477 A5 -0.03092 -0.02670 -0.01045 -0.02670 -0.01045 A6 -0.01749 0.00149 -0.00754 0.00149 -0.00754 D1 -0.01662 0.05327 0.01885 0.05327 0.01885 D2 -0.00975 0.00442 0.00508 0.00442 0.00508 D3 -0.00975 0.00442 0.00508 0.00442 0.00508 D4 -0.00288 -0.04443 -0.00870 -0.04443 -0.00870 A1 A2 A3 A4 A5 A1 0.52002 A2 -0.07900 0.24976 A3 -0.06903 -0.01794 0.23899 A4 0.27002 -0.07900 -0.06903 0.52002 A5 -0.07900 -0.00024 -0.01794 -0.07900 0.24976 A6 -0.06903 -0.01794 -0.01101 -0.06903 -0.01794 D1 -0.01310 -0.00839 -0.00277 -0.01310 -0.00839 D2 -0.00528 0.00464 0.00083 -0.00528 0.00464 D3 -0.00528 0.00464 0.00083 -0.00528 0.00464 D4 0.00254 0.01767 0.00443 0.00254 0.01767 A6 D1 D2 D3 D4 A6 0.23899 D1 -0.00277 0.02043 D2 0.00083 0.00176 0.00253 D3 0.00083 0.00176 0.00023 0.00253 D4 0.00443 -0.01461 -0.00130 -0.00130 0.01431 ITU= 0 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.05560 0.09233 0.21132 0.25000 Eigenvalues --- 0.25000 0.26841 0.42434 0.48078 0.48078 Eigenvalues --- 0.48258 0.85748 RFO step: Lambda=-5.45350606D-03 EMin= 1.44562629D-05 Quartic linear search produced a step of -0.95671. Iteration 1 RMS(Cart)= 0.24948415 RMS(Int)= 0.12662392 Iteration 2 RMS(Cart)= 0.12183330 RMS(Int)= 0.03037091 Iteration 3 RMS(Cart)= 0.03546089 RMS(Int)= 0.00246056 Iteration 4 RMS(Cart)= 0.00078608 RMS(Int)= 0.00229539 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00229539 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00229539 ClnCor: largest displacement from symmetrization is 1.88D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74513 0.04844 0.19147 -0.11336 0.07812 2.82325 R2 2.76762 -0.03891 -0.15700 -0.00087 -0.15787 2.60975 R3 2.73465 -0.04446 -0.10837 0.00368 -0.10469 2.62995 R4 2.76762 -0.03891 -0.15700 -0.00087 -0.15787 2.60975 R5 2.73465 -0.04446 -0.10837 0.00368 -0.10469 2.62995 A1 1.73604 0.16840 0.14634 -0.02646 0.11889 1.85494 A2 1.95454 -0.07476 -0.20441 -0.02081 -0.22663 1.72790 A3 1.92611 -0.04611 -0.13228 -0.01945 -0.15614 1.76997 A4 1.73604 0.16840 0.14634 -0.02646 0.11889 1.85494 A5 1.95454 -0.07476 -0.20441 -0.02081 -0.22663 1.72790 A6 1.92611 -0.04611 -0.13228 -0.01945 -0.15614 1.76997 D1 -0.25694 -0.01781 0.19301 -0.37200 -0.18312 -0.44006 D2 1.77803 -0.00962 0.02705 -0.41654 -0.38949 1.38854 D3 1.77803 -0.00962 0.02705 -0.41654 -0.38949 1.38854 D4 -2.47019 -0.00144 -0.13891 -0.46108 -0.59586 -3.06605 Item Value Threshold Converged? Maximum Force 0.168396 0.000450 NO RMS Force 0.073927 0.000300 NO Maximum Displacement 0.572289 0.001800 NO RMS Displacement 0.344955 0.001200 NO Predicted change in Energy=-8.990236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.220069 -0.041064 0.020816 2 7 0 -0.169753 0.145948 1.502212 3 9 0 1.018003 -0.418751 1.923596 4 9 0 0.141326 1.501919 1.540069 5 9 0 1.090687 -0.148602 -0.400568 6 9 0 -0.631394 -1.370063 -0.017041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.494000 0.000000 3 F 2.301312 1.381019 0.000000 4 F 2.195343 1.391711 2.145839 0.000000 5 F 1.381019 2.301312 2.340940 2.718745 0.000000 6 F 1.391711 2.195343 2.718745 3.357077 2.145839 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.113559 0.738318 -0.447040 2 7 0 -0.113559 -0.738318 -0.447040 3 9 0 0.113559 -1.164948 0.846643 4 9 0 -1.504287 -0.744723 -0.498946 5 9 0 -0.113559 1.164948 0.846643 6 9 0 1.504287 0.744723 -0.498946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6300089 2.9807202 2.8921937 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.4512070659 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 1.94D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998908 0.000000 0.000000 0.046712 Ang= 5.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997461 0.000000 0.000000 0.071217 Ang= 8.17 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.549955350 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0067 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 7 -0.000592086 -0.011420056 0.003855526 2 7 0.005218262 0.010175362 -0.003855526 3 9 -0.001392085 -0.006105848 0.004024316 4 9 -0.002167303 0.002096049 0.002075742 5 9 0.001859679 0.005980040 -0.004024316 6 9 -0.002926466 -0.000725547 -0.002075742 ------------------------------------------------------------------- Cartesian Forces: Max 0.011420056 RMS 0.004881337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010433299 RMS 0.005203129 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -4.10D-03 DEPred=-8.99D-03 R= 4.56D-01 Trust test= 4.56D-01 RLast= 8.48D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23235 R2 0.01088 0.44749 R3 0.00429 -0.02078 0.47013 R4 0.01088 -0.03330 -0.02078 0.44749 R5 0.00429 -0.02078 -0.01065 -0.02078 0.47013 A1 0.00244 0.00158 -0.02226 0.00158 -0.02226 A2 -0.00302 -0.01805 -0.00335 -0.01805 -0.00335 A3 -0.00247 0.00294 -0.00588 0.00294 -0.00588 A4 0.00244 0.00158 -0.02226 0.00158 -0.02226 A5 -0.00302 -0.01805 -0.00335 -0.01805 -0.00335 A6 -0.00247 0.00294 -0.00588 0.00294 -0.00588 D1 -0.05667 0.04331 0.01030 0.04331 0.01030 D2 -0.01034 0.00397 0.00474 0.00397 0.00474 D3 -0.01034 0.00397 0.00474 0.00397 0.00474 D4 0.03600 -0.03537 -0.00082 -0.03537 -0.00082 A1 A2 A3 A4 A5 A1 0.55312 A2 -0.03430 0.27600 A3 -0.04819 -0.01143 0.23839 A4 0.30312 -0.03430 -0.04819 0.55312 A5 -0.03430 0.02600 -0.01143 -0.03430 0.27600 A6 -0.04819 -0.01143 -0.01161 -0.04819 -0.01143 D1 -0.07479 -0.04023 -0.00896 -0.07479 -0.04023 D2 -0.00649 0.00343 0.00034 -0.00649 0.00343 D3 -0.00649 0.00343 0.00034 -0.00649 0.00343 D4 0.06180 0.04710 0.00964 0.06180 0.04710 A6 D1 D2 D3 D4 A6 0.23839 D1 -0.00896 0.05776 D2 0.00034 0.00336 0.00257 D3 0.00034 0.00336 0.00027 0.00257 D4 0.00964 -0.04874 -0.00283 -0.00283 0.04538 ITU= 0 0 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.10909 0.13838 0.25000 0.25000 Eigenvalues --- 0.25322 0.30550 0.42557 0.48078 0.48078 Eigenvalues --- 0.48595 0.89921 RFO step: Lambda=-5.99719608D-03 EMin= 7.86572677D-06 Quartic linear search produced a step of 0.47420. Iteration 1 RMS(Cart)= 0.11293201 RMS(Int)= 0.16395657 Iteration 2 RMS(Cart)= 0.12076397 RMS(Int)= 0.06091314 Iteration 3 RMS(Cart)= 0.07118074 RMS(Int)= 0.00233434 Iteration 4 RMS(Cart)= 0.00243456 RMS(Int)= 0.00021431 Iteration 5 RMS(Cart)= 0.00000370 RMS(Int)= 0.00021430 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021430 ClnCor: largest displacement from symmetrization is 4.00D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82325 0.00305 -0.05786 -0.03825 -0.09612 2.72714 R2 2.60975 0.00253 0.00296 0.03872 0.04168 2.65143 R3 2.62995 0.00161 0.00407 0.02673 0.03080 2.66075 R4 2.60975 0.00253 0.00296 0.03872 0.04168 2.65143 R5 2.62995 0.00161 0.00407 0.02673 0.03080 2.66075 A1 1.85494 0.00756 -0.01616 0.01141 -0.00486 1.85008 A2 1.72790 0.00651 -0.00615 0.04644 0.04015 1.76805 A3 1.76997 0.00372 -0.00848 0.03493 0.02604 1.79601 A4 1.85494 0.00756 -0.01616 0.01141 -0.00486 1.85008 A5 1.72790 0.00651 -0.00615 0.04644 0.04015 1.76805 A6 1.76997 0.00372 -0.00848 0.03493 0.02604 1.79601 D1 -0.44006 -0.01043 -0.18250 -0.37157 -0.55445 -0.99452 D2 1.38854 -0.00240 -0.19811 -0.31551 -0.51361 0.87492 D3 1.38854 -0.00240 -0.19811 -0.31551 -0.51361 0.87492 D4 -3.06605 0.00564 -0.21371 -0.25944 -0.47277 2.74436 Item Value Threshold Converged? Maximum Force 0.010433 0.000450 NO RMS Force 0.005203 0.000300 NO Maximum Displacement 0.524756 0.001800 NO RMS Displacement 0.295182 0.001200 NO Predicted change in Energy=-5.633496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.306413 -0.084827 0.058256 2 7 0 -0.222480 0.227128 1.464772 3 9 0 0.781769 -0.602741 1.985751 4 9 0 0.399392 1.489903 1.430710 5 9 0 0.978671 0.129086 -0.462723 6 9 0 -0.402139 -1.489164 0.092318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.443138 0.000000 3 F 2.273238 1.403075 0.000000 4 F 2.204896 1.408008 2.198509 0.000000 5 F 1.403075 2.273238 2.563077 2.402597 0.000000 6 F 1.408008 2.204896 2.402597 3.362824 2.198509 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.446383 0.566925 -0.524809 2 7 0 0.446383 -0.566925 -0.524809 3 9 0 1.191131 -0.472809 0.660565 4 9 0 -0.446383 -1.621076 -0.252380 5 9 0 -1.191131 0.472809 0.660565 6 9 0 0.446383 1.621076 -0.252380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3907698 3.5077850 2.7405482 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.5589503151 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.02D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.895983 -0.000000 -0.000000 -0.444088 Ang= -52.73 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 2.12D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.548343103 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0069 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 7 0.006363743 -0.010323626 -0.014215877 2 7 0.010684830 0.005736628 0.014215877 3 9 -0.000774414 0.007167124 0.000378556 4 9 -0.009530165 -0.011490472 0.001836639 5 9 -0.004266217 -0.005810918 -0.000378556 6 9 -0.002477775 0.014721265 -0.001836639 ------------------------------------------------------------------- Cartesian Forces: Max 0.014721265 RMS 0.008350014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016342660 RMS 0.008183068 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.61D-03 DEPred=-5.63D-03 R=-2.86D-01 Trust test=-2.86D-01 RLast= 1.04D+00 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23156 R2 -0.00055 0.44593 R3 -0.01102 -0.01748 0.48194 R4 -0.00055 -0.03486 -0.01748 0.44593 R5 -0.01102 -0.01748 0.00116 -0.01748 0.48194 A1 -0.02026 -0.01362 -0.03231 -0.01362 -0.03231 A2 -0.02501 -0.02997 -0.00923 -0.02997 -0.00923 A3 -0.02289 -0.00532 -0.00749 -0.00532 -0.00749 A4 -0.02026 -0.01362 -0.03231 -0.01362 -0.03231 A5 -0.02501 -0.02997 -0.00923 -0.02997 -0.00923 A6 -0.02289 -0.00532 -0.00749 -0.00532 -0.00749 D1 -0.03031 0.04865 0.00507 0.04865 0.00507 D2 -0.00518 0.00122 -0.00148 0.00122 -0.00148 D3 -0.00518 0.00122 -0.00148 0.00122 -0.00148 D4 0.01994 -0.04621 -0.00804 -0.04621 -0.00804 A1 A2 A3 A4 A5 A1 0.49980 A2 -0.08059 0.23641 A3 -0.08582 -0.04297 0.21401 A4 0.24980 -0.08059 -0.08582 0.49980 A5 -0.08059 -0.01359 -0.04297 -0.08059 0.23641 A6 -0.08582 -0.04297 -0.03599 -0.08582 -0.04297 D1 -0.03641 -0.00950 0.01315 -0.03641 -0.00950 D2 -0.00624 0.00235 -0.00199 -0.00624 0.00235 D3 -0.00624 0.00235 -0.00199 -0.00624 0.00235 D4 0.02393 0.01421 -0.01712 0.02393 0.01421 A6 D1 D2 D3 D4 A6 0.21401 D1 0.01315 0.04146 D2 -0.00199 0.00888 0.00544 D3 -0.00199 0.00888 0.00314 0.00544 D4 -0.01712 -0.02139 -0.00261 -0.00261 0.01847 ITU= -1 0 0 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.03106 0.10595 0.21306 0.25000 Eigenvalues --- 0.25000 0.26711 0.43526 0.48078 0.48078 Eigenvalues --- 0.49270 0.83741 RFO step: Lambda=-6.77617312D-03 EMin= 7.87261634D-04 Quartic linear search produced a step of -0.53883. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.14385422 RMS(Int)= 0.10390096 Iteration 2 RMS(Cart)= 0.10893355 RMS(Int)= 0.01405985 Iteration 3 RMS(Cart)= 0.01509925 RMS(Int)= 0.00184826 Iteration 4 RMS(Cart)= 0.00020112 RMS(Int)= 0.00183984 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00183984 ClnCor: largest displacement from symmetrization is 1.06D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72714 0.01634 0.05179 0.03884 0.09063 2.81777 R2 2.65143 -0.00465 -0.02246 0.05034 0.02788 2.67931 R3 2.66075 -0.01456 -0.01659 0.01582 -0.00077 2.65998 R4 2.65143 -0.00465 -0.02246 0.05034 0.02788 2.67931 R5 2.66075 -0.01456 -0.01659 0.01582 -0.00077 2.65998 A1 1.85008 0.00803 0.00262 0.03985 0.04114 1.89122 A2 1.76805 0.00355 -0.02163 0.07476 0.05165 1.81970 A3 1.79601 -0.00243 -0.01403 0.10635 0.08884 1.88485 A4 1.85008 0.00803 0.00262 0.03985 0.04114 1.89122 A5 1.76805 0.00355 -0.02163 0.07476 0.05165 1.81970 A6 1.79601 -0.00243 -0.01403 0.10635 0.08884 1.88485 D1 -0.99452 0.00401 0.29876 -0.04501 0.25070 -0.74382 D2 0.87492 0.00505 0.27675 0.10895 0.38570 1.26062 D3 0.87492 0.00505 0.27675 0.10895 0.38570 1.26062 D4 2.74436 0.00608 0.25474 0.26290 0.52070 -3.01813 Item Value Threshold Converged? Maximum Force 0.016343 0.000450 NO RMS Force 0.008183 0.000300 NO Maximum Displacement 0.481943 0.001800 NO RMS Displacement 0.260423 0.001200 NO Predicted change in Energy=-5.954712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.211188 -0.100779 0.031663 2 7 0 -0.132107 0.193144 1.491365 3 9 0 0.977816 -0.506822 2.028353 4 9 0 0.151331 1.570540 1.552863 5 9 0 1.100119 -0.052256 -0.505325 6 9 0 -0.657173 -1.434441 -0.029835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.491098 0.000000 3 F 2.359104 1.417828 0.000000 4 F 2.288837 1.407600 2.285738 0.000000 5 F 1.417828 2.359104 2.577036 2.787437 0.000000 6 F 1.407600 2.288837 2.787437 3.491206 2.285738 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.182434 0.722884 -0.421021 2 7 0 -0.182434 -0.722884 -0.421021 3 9 0 0.182434 -1.275538 0.832646 4 9 0 -1.587512 -0.725903 -0.505185 5 9 0 -0.182434 1.275538 0.832646 6 9 0 1.587512 0.725903 -0.505185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0755081 2.8574641 2.5992381 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.3501038362 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.86D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 -0.000000 -0.000000 0.006526 Ang= 0.75 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.892653 -0.000000 -0.000000 0.450744 Ang= 53.58 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.542167259 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -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 7 -0.000845703 0.020168750 -0.001770279 2 7 -0.010851901 -0.017021455 0.001770279 3 9 -0.005919888 0.019039383 -0.011400638 4 9 0.010445720 -0.025530140 -0.008376472 5 9 -0.014674334 -0.013498411 0.011400638 6 9 0.021846107 0.016841873 0.008376472 ------------------------------------------------------------------- Cartesian Forces: Max 0.025530140 RMS 0.014020666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029141083 RMS 0.018897386 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.13934415 RMS(Int)= 0.10476134 Iteration 2 RMS(Cart)= 0.11036249 RMS(Int)= 0.01515447 Iteration 3 RMS(Cart)= 0.01797373 RMS(Int)= 0.00021315 Iteration 4 RMS(Cart)= 0.00018882 RMS(Int)= 0.00000002 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 9 8 7 DE= 1.61D-03 DEPred=-5.95D-03 R=-2.71D-01 Trust test=-2.71D-01 RLast= 1.04D+00 DXMaxT set to 1.06D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26337 R2 0.01841 0.44216 R3 0.00858 -0.02973 0.45601 R4 0.01841 -0.03862 -0.02973 0.44216 R5 0.00858 -0.02973 -0.02477 -0.02973 0.45601 A1 -0.00299 -0.00268 -0.02063 -0.00268 -0.02063 A2 0.00482 -0.02369 -0.00910 -0.02369 -0.00910 A3 -0.00981 -0.01281 -0.02370 -0.01281 -0.02370 A4 -0.00299 -0.00268 -0.02063 -0.00268 -0.02063 A5 0.00482 -0.02369 -0.00910 -0.02369 -0.00910 A6 -0.00981 -0.01281 -0.02370 -0.01281 -0.02370 D1 -0.06142 0.03952 0.00085 0.03952 0.00085 D2 -0.00255 0.00014 -0.00407 0.00014 -0.00407 D3 -0.00255 0.00014 -0.00407 0.00014 -0.00407 D4 0.05631 -0.03924 -0.00899 -0.03924 -0.00899 A1 A2 A3 A4 A5 A1 0.50915 A2 -0.06390 0.25562 A3 -0.07806 -0.04236 0.20389 A4 0.25915 -0.06390 -0.07806 0.50915 A5 -0.06390 0.00562 -0.04236 -0.06390 0.25562 A6 -0.07806 -0.04236 -0.04611 -0.07806 -0.04236 D1 -0.05371 -0.03150 0.00990 -0.05371 -0.03150 D2 -0.00470 0.00280 -0.00359 -0.00470 0.00280 D3 -0.00470 0.00280 -0.00359 -0.00470 0.00280 D4 0.04431 0.03709 -0.01708 0.04431 0.03709 A6 D1 D2 D3 D4 A6 0.20389 D1 0.00990 0.06601 D2 -0.00359 0.00797 0.00519 D3 -0.00359 0.00797 0.00289 0.00519 D4 -0.01708 -0.04778 -0.00219 -0.00219 0.04569 ITU= -1 -1 0 0 1 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53883. Iteration 1 RMS(Cart)= 0.11736452 RMS(Int)= 0.04041758 Iteration 2 RMS(Cart)= 0.04540785 RMS(Int)= 0.00117388 Iteration 3 RMS(Cart)= 0.00109152 RMS(Int)= 0.00068651 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00068651 ClnCor: largest displacement from symmetrization is 4.75D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72714 0.01634 0.05179 0.00000 0.14242 2.86956 R2 2.65143 -0.00465 -0.02246 0.00000 0.00542 2.65685 R3 2.66075 -0.01456 -0.01659 0.00000 -0.01736 2.64338 R4 2.65143 -0.00465 -0.02246 0.00000 0.00542 2.65685 R5 2.66075 -0.01456 -0.01659 0.00000 -0.01736 2.64338 A1 1.85008 0.00803 0.00262 0.00000 0.04422 1.89430 A2 1.76805 0.00355 -0.02163 0.00000 0.03055 1.79860 A3 1.79601 -0.00243 -0.01403 0.00000 0.07611 1.87212 A4 1.85008 0.00803 0.00262 0.00000 0.04422 1.89430 A5 1.76805 0.00355 -0.02163 0.00000 0.03055 1.79860 A6 1.79601 -0.00243 -0.01403 0.00000 0.07611 1.87212 D1 -0.99452 0.00401 0.29876 0.00000 0.55061 -0.44391 D2 0.87492 0.00505 0.27675 0.00000 0.66245 1.53737 D3 0.87492 0.00505 0.27675 0.00000 0.66245 1.53737 D4 -3.53882 0.00608 0.25474 0.00000 0.77428 -2.76454 Item Value Threshold Converged? Maximum Force 0.029141 0.000450 NO RMS Force 0.018897 0.000300 NO Maximum Displacement 0.293382 0.001800 NO RMS Displacement 0.161474 0.001200 NO Predicted change in Energy=-1.131707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.162853 -0.080954 0.011883 2 7 0 -0.100245 0.151742 1.511146 3 9 0 1.098566 -0.397387 1.998984 4 9 0 0.009532 1.542692 1.610642 5 9 0 1.149654 -0.207507 -0.475955 6 9 0 -0.765855 -1.339200 -0.087613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.518504 0.000000 3 F 2.374843 1.405943 0.000000 4 F 2.285164 1.398819 2.258476 0.000000 5 F 1.405943 2.374843 2.482738 2.952451 0.000000 6 F 1.398819 2.285164 2.952451 3.433744 2.258476 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.112115 0.750929 -0.376175 2 7 0 -0.112115 -0.750929 -0.376175 3 9 0 0.112115 -1.236296 0.924139 4 9 0 -1.482625 -0.865721 -0.631558 5 9 0 -0.112115 1.236296 0.924139 6 9 0 1.482625 0.865721 -0.631558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1474885 2.7069216 2.6369761 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.1616766871 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.63D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999801 -0.000000 -0.000000 -0.019940 Ang= -2.29 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999667 -0.000000 -0.000000 -0.025791 Ang= -2.96 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.542602038 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -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 7 -0.000947378 0.020419745 0.000835475 2 7 -0.011065795 -0.017187545 -0.000835475 3 9 -0.007487753 0.015411259 -0.009606499 4 9 0.013523213 -0.016920047 -0.006918521 5 9 -0.014209987 -0.009573381 0.009606499 6 9 0.020187701 0.007849969 0.006918521 ------------------------------------------------------------------- Cartesian Forces: Max 0.020419745 RMS 0.012117255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026921638 RMS 0.015854860 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21805 R2 0.02542 0.46177 R3 0.03100 -0.00372 0.48722 R4 0.02542 -0.01902 -0.00372 0.46177 R5 0.03100 -0.00372 0.00644 -0.00372 0.48722 A1 -0.02646 0.00632 -0.00151 0.00632 -0.00151 A2 -0.01377 -0.00498 0.02284 -0.00498 0.02284 A3 0.00783 0.00525 -0.00299 0.00525 -0.00299 A4 -0.02646 0.00632 -0.00151 0.00632 -0.00151 A5 -0.01377 -0.00498 0.02284 -0.00498 0.02284 A6 0.00783 0.00525 -0.00299 0.00525 -0.00299 D1 -0.03759 0.01440 -0.04169 0.01440 -0.04169 D2 0.00099 -0.00015 -0.00564 -0.00015 -0.00564 D3 0.00099 -0.00015 -0.00564 -0.00015 -0.00564 D4 0.03957 -0.01470 0.03042 -0.01470 0.03042 A1 A2 A3 A4 A5 A1 0.49748 A2 -0.06996 0.26001 A3 -0.06302 -0.01913 0.21782 A4 0.24748 -0.06996 -0.06302 0.49748 A5 -0.06996 0.01001 -0.01913 -0.06996 0.26001 A6 -0.06302 -0.01913 -0.03218 -0.06302 -0.01913 D1 -0.04459 -0.03720 -0.02177 -0.04459 -0.03720 D2 -0.00162 0.00485 -0.00510 -0.00162 0.00485 D3 -0.00162 0.00485 -0.00510 -0.00162 0.00485 D4 0.04135 0.04690 0.01158 0.04135 0.04690 A6 D1 D2 D3 D4 A6 0.21782 D1 -0.02177 0.07066 D2 -0.00510 0.00343 0.00378 D3 -0.00510 0.00343 0.00148 0.00378 D4 0.01158 -0.06151 -0.00048 -0.00048 0.06286 ITU= 0 -1 -1 0 0 1 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84406. Iteration 1 RMS(Cart)= 0.10543786 RMS(Int)= 0.01238482 Iteration 2 RMS(Cart)= 0.01440390 RMS(Int)= 0.00033809 Iteration 3 RMS(Cart)= 0.00012638 RMS(Int)= 0.00030920 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00030920 ClnCor: largest displacement from symmetrization is 3.58D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86956 -0.02021 -0.03908 0.00000 -0.03908 2.83047 R2 2.65685 -0.01574 -0.03976 0.00000 -0.03976 2.61709 R3 2.64338 -0.01626 -0.01134 0.00000 -0.01134 2.63205 R4 2.65685 -0.01574 -0.03976 0.00000 -0.03976 2.61709 R5 2.64338 -0.01626 -0.01134 0.00000 -0.01134 2.63205 A1 1.89430 -0.01049 -0.03322 0.00000 -0.03308 1.86122 A2 1.79860 -0.01840 -0.05967 0.00000 -0.05948 1.73913 A3 1.87212 -0.01041 -0.08622 0.00000 -0.08563 1.78649 A4 1.89430 -0.01049 -0.03322 0.00000 -0.03308 1.86122 A5 1.79860 -0.01840 -0.05967 0.00000 -0.05948 1.73913 A6 1.87212 -0.01041 -0.08622 0.00000 -0.08563 1.78649 D1 -0.44391 0.02209 0.00325 0.00000 0.00380 -0.44011 D2 1.53737 -0.00242 -0.12562 0.00000 -0.12562 1.41175 D3 1.53737 -0.00242 -0.12562 0.00000 -0.12562 1.41175 D4 -2.76454 -0.02692 -0.25449 0.00000 -0.25505 -3.01959 Item Value Threshold Converged? Maximum Force 0.026922 0.000450 NO RMS Force 0.015855 0.000300 NO Maximum Displacement 0.215078 0.001800 NO RMS Displacement 0.118409 0.001200 NO Predicted change in Energy=-2.252286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.210252 -0.043810 0.018903 2 7 0 -0.159883 0.143397 1.504125 3 9 0 1.029275 -0.420816 1.934858 4 9 0 0.120226 1.506691 1.558116 5 9 0 1.101474 -0.152471 -0.411830 6 9 0 -0.652040 -1.363603 -0.035087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.497822 0.000000 3 F 2.312887 1.384905 0.000000 4 F 2.209625 1.392820 2.164160 0.000000 5 F 1.384905 2.312887 2.363084 2.756148 0.000000 6 F 1.392820 2.209625 2.756148 3.372429 2.164160 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.113188 0.740308 -0.436031 2 7 0 -0.113188 -0.740308 -0.436031 3 9 0 0.113188 -1.176108 0.858880 4 9 0 -1.503291 -0.763830 -0.519745 5 9 0 -0.113188 1.176108 0.858880 6 9 0 1.503291 0.763830 -0.519745 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5502269 2.9219081 2.8586420 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.8961970087 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.01D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000000 -0.000000 -0.003031 Ang= -0.35 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999857 -0.000000 -0.000000 0.016917 Ang= 1.94 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.550241494 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0068 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 7 -0.000624893 -0.006765580 0.003587491 2 7 0.002854338 0.006165737 -0.003587491 3 9 -0.002447780 -0.002172772 0.001466261 4 9 0.000174101 -0.001834818 0.000635355 5 9 -0.001027047 0.003107690 -0.001466261 6 9 0.001071280 0.001499742 -0.000635355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006765580 RMS 0.002900128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004980175 RMS 0.002362186 Search for a local minimum. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 7 11 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21267 R2 0.03330 0.46256 R3 0.04494 -0.00358 0.48510 R4 0.03330 -0.01823 -0.00358 0.46256 R5 0.04494 -0.00358 0.00431 -0.00358 0.48510 A1 -0.02104 0.01269 0.00658 0.01269 0.00658 A2 -0.01057 -0.00126 0.02899 -0.00126 0.02899 A3 0.01906 0.00669 -0.00340 0.00669 -0.00340 A4 -0.02104 0.01269 0.00658 0.01269 0.00658 A5 -0.01057 -0.00126 0.02899 -0.00126 0.02899 A6 0.01906 0.00669 -0.00340 0.00669 -0.00340 D1 -0.04376 0.01287 -0.04435 0.01287 -0.04435 D2 -0.00100 0.00032 -0.00452 0.00032 -0.00452 D3 -0.00100 0.00032 -0.00452 0.00032 -0.00452 D4 0.04176 -0.01222 0.03530 -0.01222 0.03530 A1 A2 A3 A4 A5 A1 0.50633 A2 -0.06327 0.26392 A3 -0.05511 -0.01349 0.21929 A4 0.25633 -0.06327 -0.05511 0.50633 A5 -0.06327 0.01392 -0.01349 -0.06327 0.26392 A6 -0.05511 -0.01349 -0.03071 -0.05511 -0.01349 D1 -0.05250 -0.04051 -0.02546 -0.05250 -0.04051 D2 -0.00210 0.00427 -0.00426 -0.00210 0.00427 D3 -0.00210 0.00427 -0.00426 -0.00210 0.00427 D4 0.04831 0.04906 0.01695 0.04831 0.04906 A6 D1 D2 D3 D4 A6 0.21929 D1 -0.02546 0.07127 D2 -0.00426 0.00343 0.00352 D3 -0.00426 0.00343 0.00122 0.00352 D4 0.01695 -0.06210 -0.00099 -0.00099 0.06243 ITU= 0 0 -1 -1 0 0 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.10737 0.13009 0.23484 0.25000 Eigenvalues --- 0.25000 0.28058 0.45313 0.48078 0.48078 Eigenvalues --- 0.53970 0.81729 RFO step: Lambda=-2.92463479D-03 EMin= 5.09650806D-03 Quartic linear search produced a step of -0.00658. Iteration 1 RMS(Cart)= 0.10987457 RMS(Int)= 0.04727311 Iteration 2 RMS(Cart)= 0.05405148 RMS(Int)= 0.00137709 Iteration 3 RMS(Cart)= 0.00140376 RMS(Int)= 0.00005083 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00005083 ClnCor: largest displacement from symmetrization is 2.06D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83047 -0.00119 -0.00005 0.00684 0.00679 2.83726 R2 2.61709 -0.00076 -0.00005 -0.00157 -0.00161 2.61548 R3 2.63205 -0.00174 -0.00001 -0.01789 -0.01791 2.61414 R4 2.61709 -0.00076 -0.00005 -0.00157 -0.00161 2.61548 R5 2.63205 -0.00174 -0.00001 -0.01789 -0.01791 2.61414 A1 1.86122 0.00379 -0.00004 0.00558 0.00551 1.86673 A2 1.73913 0.00212 -0.00007 0.03125 0.03114 1.77027 A3 1.78649 0.00079 -0.00011 -0.01747 -0.01768 1.76881 A4 1.86122 0.00379 -0.00004 0.00558 0.00551 1.86673 A5 1.73913 0.00212 -0.00007 0.03125 0.03114 1.77027 A6 1.78649 0.00079 -0.00011 -0.01747 -0.01768 1.76881 D1 -0.44011 -0.00498 0.00000 -0.28453 -0.28462 -0.72473 D2 1.41175 -0.00237 -0.00015 -0.29062 -0.29077 1.12097 D3 1.41175 -0.00237 -0.00015 -0.29062 -0.29077 1.12097 D4 -3.01959 0.00025 -0.00031 -0.29671 -0.29692 2.96668 Item Value Threshold Converged? Maximum Force 0.004980 0.000450 NO RMS Force 0.002362 0.000300 NO Maximum Displacement 0.296136 0.001800 NO RMS Displacement 0.162524 0.001200 NO Predicted change in Energy=-1.960361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.268083 -0.072530 0.023918 2 7 0 -0.195496 0.197258 1.499110 3 9 0 0.899618 -0.497111 1.983026 4 9 0 0.276934 1.497306 1.517091 5 9 0 1.027605 -0.021418 -0.459998 6 9 0 -0.511780 -1.434120 0.005937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.501414 0.000000 3 F 2.319892 1.384051 0.000000 4 F 2.234053 1.383343 2.140684 0.000000 5 F 1.384051 2.319892 2.492193 2.603634 0.000000 6 F 1.383343 2.234053 2.603634 3.391004 2.140684 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.454524 0.597469 -0.488285 2 7 0 0.454524 -0.597469 -0.488285 3 9 0 1.072417 -0.634570 0.749628 4 9 0 -0.454524 -1.633443 -0.369851 5 9 0 -1.072417 0.634570 0.749628 6 9 0 0.454524 1.633443 -0.369851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6053134 3.1527954 2.7464242 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.0425222779 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.08D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.908731 -0.000000 -0.000000 -0.417381 Ang= -49.34 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 2.12D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.551232576 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0068 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 7 0.001394802 0.000806568 0.001823539 2 7 0.000801769 -0.001397566 -0.001823539 3 9 0.001196162 -0.006030416 -0.001352044 4 9 -0.003414234 0.002163985 -0.004443106 5 9 0.004060643 0.004616049 0.001352044 6 9 -0.004039141 -0.000158619 0.004443106 ------------------------------------------------------------------- Cartesian Forces: Max 0.006030416 RMS 0.003011590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008835250 RMS 0.005721104 Search for a local minimum. Step number 12 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 7 11 12 DE= -9.91D-04 DEPred=-1.96D-03 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 5.84D-01 DXNew= 1.7838D-01 1.7534D+00 Trust test= 5.06D-01 RLast= 5.84D-01 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25732 R2 0.02087 0.45623 R3 0.03511 -0.02437 0.43323 R4 0.02087 -0.02455 -0.02437 0.45623 R5 0.03511 -0.02437 -0.04755 -0.02437 0.43323 A1 0.02278 -0.00712 -0.00726 -0.00712 -0.00726 A2 0.04357 -0.02828 -0.00841 -0.02828 -0.00841 A3 -0.00457 0.00407 -0.01750 0.00407 -0.01750 A4 0.02278 -0.00712 -0.00726 -0.00712 -0.00726 A5 0.04357 -0.02828 -0.00841 -0.02828 -0.00841 A6 -0.00457 0.00407 -0.01750 0.00407 -0.01750 D1 -0.05750 0.01623 -0.04138 0.01623 -0.04138 D2 -0.00381 0.00238 -0.00386 0.00238 -0.00386 D3 -0.00381 0.00238 -0.00386 0.00238 -0.00386 D4 0.04989 -0.01148 0.03366 -0.01148 0.03366 A1 A2 A3 A4 A5 A1 0.54511 A2 -0.01452 0.31088 A3 -0.08821 -0.05208 0.22223 A4 0.29511 -0.01452 -0.08821 0.54511 A5 -0.01452 0.06088 -0.05208 -0.01452 0.31088 A6 -0.08821 -0.05208 -0.02777 -0.08821 -0.05208 D1 -0.04534 -0.04577 -0.01384 -0.04534 -0.04577 D2 -0.00358 0.00206 -0.00031 -0.00358 0.00206 D3 -0.00358 0.00206 -0.00031 -0.00358 0.00206 D4 0.03818 0.04990 0.01323 0.03818 0.04990 A6 D1 D2 D3 D4 A6 0.22223 D1 -0.01384 0.06503 D2 -0.00031 0.00044 0.00406 D3 -0.00031 0.00044 0.00176 0.00406 D4 0.01323 -0.06186 0.00308 0.00308 0.07032 ITU= 1 0 0 -1 -1 0 0 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00832 0.10517 0.14040 0.23059 0.25000 Eigenvalues --- 0.25000 0.38888 0.40780 0.48078 0.48078 Eigenvalues --- 0.50825 0.89408 RFO step: Lambda=-1.13156069D-03 EMin= 8.31646397D-03 Quartic linear search produced a step of -0.25537. Iteration 1 RMS(Cart)= 0.03159395 RMS(Int)= 0.00024674 Iteration 2 RMS(Cart)= 0.00019520 RMS(Int)= 0.00002227 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002227 ClnCor: largest displacement from symmetrization is 4.56D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83726 -0.00850 -0.00173 -0.04094 -0.04267 2.79459 R2 2.61548 0.00350 0.00041 0.00979 0.01021 2.62568 R3 2.61414 0.00081 0.00457 -0.00142 0.00315 2.61729 R4 2.61548 0.00350 0.00041 0.00979 0.01021 2.62568 R5 2.61414 0.00081 0.00457 -0.00142 0.00315 2.61729 A1 1.86673 -0.00714 -0.00141 -0.00161 -0.00300 1.86373 A2 1.77027 -0.00884 -0.00795 -0.00566 -0.01360 1.75667 A3 1.76881 0.00767 0.00452 0.02975 0.03430 1.80311 A4 1.86673 -0.00714 -0.00141 -0.00161 -0.00300 1.86373 A5 1.77027 -0.00884 -0.00795 -0.00566 -0.01360 1.75667 A6 1.76881 0.00767 0.00452 0.02975 0.03430 1.80311 D1 -0.72473 -0.00276 0.07268 -0.11433 -0.04161 -0.76634 D2 1.12097 0.00016 0.07425 -0.08460 -0.01035 1.11062 D3 1.12097 0.00016 0.07425 -0.08460 -0.01035 1.11062 D4 2.96668 0.00308 0.07582 -0.05487 0.02091 2.98759 Item Value Threshold Converged? Maximum Force 0.008835 0.000450 NO RMS Force 0.005721 0.000300 NO Maximum Displacement 0.059181 0.001800 NO RMS Displacement 0.031599 0.001200 NO Predicted change in Energy=-7.154860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.261508 -0.070982 0.034804 2 7 0 -0.190585 0.192619 1.488225 3 9 0 0.893089 -0.528428 1.974350 4 9 0 0.269343 1.499036 1.489276 5 9 0 1.037673 0.008947 -0.451322 6 9 0 -0.519214 -1.431807 0.033752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478834 0.000000 3 F 2.303083 1.389452 0.000000 4 F 2.205050 1.385012 2.175997 0.000000 5 F 1.389452 2.303083 2.488686 2.564491 0.000000 6 F 1.385012 2.205050 2.564491 3.366037 2.175997 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.455596 0.582383 -0.481862 2 7 0 0.455596 -0.582383 -0.481862 3 9 0 1.094523 -0.591954 0.751936 4 9 0 -0.455596 -1.620180 -0.377155 5 9 0 -1.094523 0.591954 0.751936 6 9 0 0.455596 1.620180 -0.377155 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4722165 3.2356231 2.7802631 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6338575511 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.09D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 0.000000 -0.000000 -0.005976 Ang= -0.68 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 2.12D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.551889025 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0068 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 7 -0.001686011 0.001081753 0.000833240 2 7 -0.002001194 -0.000089693 -0.000833240 3 9 0.001304277 0.000647953 -0.001227665 4 9 0.000673632 -0.000644803 0.000115817 5 9 0.000803057 -0.001214941 0.001227665 6 9 0.000906239 0.000219732 -0.000115817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001194 RMS 0.001012051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003287029 RMS 0.001567527 Search for a local minimum. Step number 13 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 7 12 13 DE= -6.56D-04 DEPred=-7.15D-04 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 3.0000D-01 2.5409D-01 Trust test= 9.17D-01 RLast= 8.47D-02 DXMaxT set to 2.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24671 R2 0.02950 0.45324 R3 0.03854 -0.03164 0.40341 R4 0.02950 -0.02755 -0.03164 0.45324 R5 0.03854 -0.03164 -0.07737 -0.03164 0.40341 A1 0.01351 0.00439 0.00829 0.00439 0.00829 A2 0.04471 -0.02297 -0.00359 -0.02297 -0.00359 A3 0.02211 0.00256 -0.00904 0.00256 -0.00904 A4 0.01351 0.00439 0.00829 0.00439 0.00829 A5 0.04471 -0.02297 -0.00359 -0.02297 -0.00359 A6 0.02211 0.00256 -0.00904 0.00256 -0.00904 D1 -0.04713 0.00736 -0.04984 0.00736 -0.04984 D2 -0.00266 0.00227 -0.00413 0.00227 -0.00413 D3 -0.00266 0.00227 -0.00413 0.00227 -0.00413 D4 0.04180 -0.00282 0.04157 -0.00282 0.04157 A1 A2 A3 A4 A5 A1 0.54020 A2 -0.01998 0.32556 A3 -0.06528 -0.04379 0.20711 A4 0.29020 -0.01998 -0.06528 0.54020 A5 -0.01998 0.07556 -0.04379 -0.01998 0.32556 A6 -0.06528 -0.04379 -0.04289 -0.06528 -0.04379 D1 -0.04987 -0.02991 -0.03858 -0.04987 -0.02991 D2 -0.00484 0.00490 -0.00078 -0.00484 0.00490 D3 -0.00484 0.00490 -0.00078 -0.00484 0.00490 D4 0.04019 0.03972 0.03703 0.04019 0.03972 A6 D1 D2 D3 D4 A6 0.20711 D1 -0.03858 0.09055 D2 -0.00078 0.00378 0.00459 D3 -0.00078 0.00378 0.00229 0.00459 D4 0.03703 -0.08069 0.00079 0.00079 0.08458 ITU= 1 1 0 0 -1 -1 0 0 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01012 0.10536 0.15709 0.21923 0.25000 Eigenvalues --- 0.25000 0.37638 0.41959 0.48078 0.48078 Eigenvalues --- 0.50138 0.86634 RFO step: Lambda=-1.07197065D-04 EMin= 1.01178185D-02 Quartic linear search produced a step of -0.07030. Iteration 1 RMS(Cart)= 0.01908816 RMS(Int)= 0.00018099 Iteration 2 RMS(Cart)= 0.00018819 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000549 ClnCor: largest displacement from symmetrization is 1.01D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79459 -0.00193 0.00300 -0.00597 -0.00297 2.79162 R2 2.62568 0.00025 -0.00072 0.00104 0.00032 2.62600 R3 2.61729 -0.00038 -0.00022 0.00287 0.00265 2.61994 R4 2.62568 0.00025 -0.00072 0.00104 0.00032 2.62600 R5 2.61729 -0.00038 -0.00022 0.00287 0.00265 2.61994 A1 1.86373 -0.00329 0.00021 -0.00356 -0.00335 1.86038 A2 1.75667 -0.00007 0.00096 -0.00247 -0.00152 1.75515 A3 1.80311 -0.00099 -0.00241 -0.00266 -0.00509 1.79803 A4 1.86373 -0.00329 0.00021 -0.00356 -0.00335 1.86038 A5 1.75667 -0.00007 0.00096 -0.00247 -0.00152 1.75515 A6 1.80311 -0.00099 -0.00241 -0.00266 -0.00509 1.79803 D1 -0.76634 0.00246 0.00293 0.03539 0.03831 -0.72803 D2 1.11062 0.00039 0.00073 0.03054 0.03127 1.14189 D3 1.11062 0.00039 0.00073 0.03054 0.03127 1.14189 D4 2.98759 -0.00167 -0.00147 0.02568 0.02422 3.01181 Item Value Threshold Converged? Maximum Force 0.003287 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.032475 0.001800 NO RMS Displacement 0.019076 0.001200 NO Predicted change in Energy=-5.731045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.258493 -0.067001 0.034750 2 7 0 -0.189975 0.187664 1.488279 3 9 0 0.908977 -0.517777 1.963359 4 9 0 0.254842 1.500763 1.495550 5 9 0 1.046071 -0.008238 -0.440331 6 9 0 -0.532624 -1.426025 0.027478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.477260 0.000000 3 F 2.299069 1.389620 0.000000 4 F 2.203483 1.386415 2.172842 0.000000 5 F 1.389620 2.299069 2.460925 2.578907 0.000000 6 F 1.386415 2.203483 2.578907 3.367704 2.172842 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.456270 0.580854 -0.479835 2 7 0 0.456270 -0.580854 -0.479835 3 9 0 1.074255 -0.600011 0.764661 4 9 0 -0.456270 -1.620856 -0.391456 5 9 0 -1.074255 0.600011 0.764661 6 9 0 0.456270 1.620856 -0.391456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5021837 3.2055651 2.7992240 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.7284125853 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.08D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002166 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 2.12D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.551951251 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0068 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 7 -0.000705040 -0.000449920 0.000378553 2 7 -0.000384091 0.000742956 -0.000378553 3 9 0.000275241 0.000034909 -0.000421041 4 9 0.000108636 -0.000778662 -0.000011114 5 9 0.000220564 -0.000168308 0.000421041 6 9 0.000484690 0.000619025 0.000011114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778662 RMS 0.000436565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180823 RMS 0.000591058 Search for a local minimum. Step number 14 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 7 11 12 13 14 DE= -6.22D-05 DEPred=-5.73D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 4.2732D-01 1.9236D-01 Trust test= 1.09D+00 RLast= 6.41D-02 DXMaxT set to 2.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20983 R2 0.03425 0.45623 R3 0.02444 -0.02478 0.39936 R4 0.03425 -0.02455 -0.02478 0.45623 R5 0.02444 -0.02478 -0.08142 -0.02478 0.39936 A1 -0.03354 0.00829 -0.01613 0.00829 -0.01613 A2 0.03879 -0.01551 0.00483 -0.01551 0.00483 A3 0.01496 0.00556 -0.00260 0.00556 -0.00260 A4 -0.03354 0.00829 -0.01613 0.00829 -0.01613 A5 0.03879 -0.01551 0.00483 -0.01551 0.00483 A6 0.01496 0.00556 -0.00260 0.00556 -0.00260 D1 -0.02093 0.00526 -0.03182 0.00526 -0.03182 D2 -0.00286 0.00255 -0.00097 0.00255 -0.00097 D3 -0.00286 0.00255 -0.00097 0.00255 -0.00097 D4 0.01521 -0.00017 0.02988 -0.00017 0.02988 A1 A2 A3 A4 A5 A1 0.47707 A2 -0.03325 0.33498 A3 -0.07584 -0.04525 0.20167 A4 0.22707 -0.03325 -0.07584 0.47707 A5 -0.03325 0.08498 -0.04525 -0.03325 0.33498 A6 -0.07584 -0.04525 -0.04833 -0.07584 -0.04525 D1 -0.01526 -0.02727 -0.03531 -0.01526 -0.02727 D2 -0.00383 0.00419 -0.00092 -0.00383 0.00419 D3 -0.00383 0.00419 -0.00092 -0.00383 0.00419 D4 0.00759 0.03566 0.03346 0.00759 0.03566 A6 D1 D2 D3 D4 A6 0.20167 D1 -0.03531 0.07035 D2 -0.00092 0.00397 0.00503 D3 -0.00092 0.00397 0.00273 0.00503 D4 0.03346 -0.06011 0.00149 0.00149 0.06540 ITU= 1 1 1 0 0 -1 -1 0 0 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01210 0.10594 0.15967 0.19003 0.25000 Eigenvalues --- 0.25000 0.32724 0.43164 0.48078 0.48078 Eigenvalues --- 0.48430 0.75898 RFO step: Lambda=-1.69107885D-05 EMin= 1.21018918D-02 Quartic linear search produced a step of 0.08580. Iteration 1 RMS(Cart)= 0.00580114 RMS(Int)= 0.00001697 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 ClnCor: largest displacement from symmetrization is 4.26D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79162 -0.00080 -0.00026 -0.00397 -0.00422 2.78739 R2 2.62600 0.00006 0.00003 0.00058 0.00060 2.62660 R3 2.61994 -0.00070 0.00023 -0.00190 -0.00167 2.61828 R4 2.62600 0.00006 0.00003 0.00058 0.00060 2.62660 R5 2.61994 -0.00070 0.00023 -0.00190 -0.00167 2.61828 A1 1.86038 -0.00118 -0.00029 -0.00215 -0.00243 1.85795 A2 1.75515 -0.00010 -0.00013 0.00037 0.00024 1.75539 A3 1.79803 -0.00020 -0.00044 -0.00145 -0.00189 1.79614 A4 1.86038 -0.00118 -0.00029 -0.00215 -0.00243 1.85795 A5 1.75515 -0.00010 -0.00013 0.00037 0.00024 1.75539 A6 1.79803 -0.00020 -0.00044 -0.00145 -0.00189 1.79614 D1 -0.72803 0.00053 0.00329 -0.00933 -0.00604 -0.73407 D2 1.14189 -0.00006 0.00268 -0.01138 -0.00869 1.13320 D3 1.14189 -0.00006 0.00268 -0.01138 -0.00869 1.13320 D4 3.01181 -0.00066 0.00208 -0.01342 -0.01134 3.00047 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.009731 0.001800 NO RMS Displacement 0.005801 0.001200 NO Predicted change in Energy=-8.792275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.261089 -0.067164 0.036037 2 7 0 -0.192138 0.189107 1.486991 3 9 0 0.905520 -0.520164 1.960292 4 9 0 0.259703 1.498881 1.492718 5 9 0 1.044278 -0.004438 -0.437264 6 9 0 -0.527474 -1.426835 0.030310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.475024 0.000000 3 F 2.295417 1.389939 0.000000 4 F 2.201282 1.385532 2.170770 0.000000 5 F 1.389939 2.295417 2.456318 2.569116 0.000000 6 F 1.385532 2.201282 2.569116 3.364239 2.170770 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.455617 0.579946 -0.482496 2 7 0 0.455617 -0.579946 -0.482496 3 9 0 1.074969 -0.593983 0.761745 4 9 0 -0.455617 -1.619240 -0.386471 5 9 0 -1.074969 0.593983 0.761745 6 9 0 0.455617 1.619240 -0.386471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5145924 3.2212146 2.8067325 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0611392516 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.06D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000761 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -508.551958508 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0068 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 7 -0.000248373 -0.000469768 -0.000258749 2 7 0.000020882 0.000530975 0.000258749 3 9 0.000194304 -0.000212591 0.000082652 4 9 -0.000142597 -0.000048591 0.000077074 5 9 0.000274747 0.000086391 -0.000082652 6 9 -0.000098963 0.000113584 -0.000077074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530975 RMS 0.000227971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461898 RMS 0.000197581 Search for a local minimum. Step number 15 out of a maximum of 25 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 9 8 7 11 12 13 14 15 DE= -7.26D-06 DEPred=-8.79D-06 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 4.2732D-01 5.6885D-02 Trust test= 8.25D-01 RLast= 1.90D-02 DXMaxT set to 2.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25493 R2 0.05144 0.45352 R3 0.02367 -0.01509 0.40027 R4 0.05144 -0.02726 -0.01509 0.45352 R5 0.02367 -0.01509 -0.08051 -0.01509 0.40027 A1 -0.01807 0.03194 -0.02788 0.03194 -0.02788 A2 0.05537 -0.01639 0.01610 -0.01639 0.01610 A3 0.02720 0.00966 0.00195 0.00966 0.00195 A4 -0.01807 0.03194 -0.02788 0.03194 -0.02788 A5 0.05537 -0.01639 0.01610 -0.01639 0.01610 A6 0.02720 0.00966 0.00195 0.00966 0.00195 D1 -0.03330 -0.00255 -0.02346 -0.00255 -0.02346 D2 0.00003 0.00278 -0.00073 0.00278 -0.00073 D3 0.00003 0.00278 -0.00073 0.00278 -0.00073 D4 0.03336 0.00811 0.02200 0.00811 0.02200 A1 A2 A3 A4 A5 A1 0.44986 A2 -0.01480 0.33135 A3 -0.06989 -0.04100 0.20326 A4 0.19986 -0.01480 -0.06989 0.44986 A5 -0.01480 0.08135 -0.04100 -0.01480 0.33135 A6 -0.06989 -0.04100 -0.04674 -0.06989 -0.04100 D1 -0.01010 -0.03130 -0.04120 -0.01010 -0.03130 D2 -0.00112 0.00465 -0.00045 -0.00112 0.00465 D3 -0.00112 0.00465 -0.00045 -0.00112 0.00465 D4 0.00785 0.04061 0.04030 0.00785 0.04061 A6 D1 D2 D3 D4 A6 0.20326 D1 -0.04120 0.06632 D2 -0.00045 0.00185 0.00484 D3 -0.00045 0.00185 0.00254 0.00484 D4 0.04030 -0.06032 0.00324 0.00324 0.06910 ITU= 1 1 1 1 0 0 -1 -1 0 0 1 1 1 -1 0 Eigenvalues --- 0.01172 0.10620 0.15670 0.22002 0.25000 Eigenvalues --- 0.25000 0.31109 0.45656 0.48078 0.48078 Eigenvalues --- 0.48319 0.71158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-1.60619901D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78133 0.21867 Iteration 1 RMS(Cart)= 0.00150110 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.50D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78739 0.00046 0.00092 0.00045 0.00137 2.78876 R2 2.62660 0.00029 -0.00013 0.00057 0.00044 2.62704 R3 2.61828 -0.00009 0.00036 -0.00080 -0.00044 2.61784 R4 2.62660 0.00029 -0.00013 0.00057 0.00044 2.62704 R5 2.61828 -0.00009 0.00036 -0.00080 -0.00044 2.61784 A1 1.85795 -0.00006 0.00053 -0.00057 -0.00004 1.85791 A2 1.75539 0.00024 -0.00005 0.00041 0.00036 1.75575 A3 1.79614 0.00008 0.00041 -0.00010 0.00031 1.79645 A4 1.85795 -0.00006 0.00053 -0.00057 -0.00004 1.85791 A5 1.75539 0.00024 -0.00005 0.00041 0.00036 1.75575 A6 1.79614 0.00008 0.00041 -0.00010 0.00031 1.79645 D1 -0.73407 -0.00013 0.00132 0.00028 0.00161 -0.73247 D2 1.13320 0.00003 0.00190 0.00016 0.00206 1.13526 D3 1.13320 0.00003 0.00190 0.00016 0.00206 1.13526 D4 3.00047 0.00019 0.00248 0.00003 0.00251 3.00298 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.002491 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-8.031146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.260747 -0.067336 0.035683 2 7 0 -0.191756 0.189084 1.487346 3 9 0 0.906722 -0.519466 1.960504 4 9 0 0.258385 1.499194 1.493522 5 9 0 1.044968 -0.005645 -0.437475 6 9 0 -0.528772 -1.426445 0.029506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.475750 0.000000 3 F 2.296158 1.390171 0.000000 4 F 2.202002 1.385299 2.171037 0.000000 5 F 1.390171 2.296158 2.456303 2.571382 0.000000 6 F 1.385299 2.202002 2.571382 3.364866 2.171037 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.455609 0.580413 -0.482091 2 7 0 0.455609 -0.580413 -0.482091 3 9 0 1.074246 -0.595274 0.762755 4 9 0 -0.455609 -1.619568 -0.387795 5 9 0 -1.074246 0.595274 0.762755 6 9 0 0.455609 1.619568 -0.387795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5131803 3.2170309 2.8058842 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.9967794294 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.06D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000192 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -508.551959542 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0068 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 7 -0.000139675 -0.000218352 -0.000129999 2 7 -0.000011252 0.000258960 0.000129999 3 9 0.000087683 -0.000112797 -0.000001676 4 9 -0.000048798 -0.000043461 0.000012211 5 9 0.000132445 0.000053570 0.000001676 6 9 -0.000020402 0.000062079 -0.000012211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258960 RMS 0.000110010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157359 RMS 0.000086203 Search for a local minimum. Step number 16 out of a maximum of 25 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 9 8 7 11 12 13 14 15 16 DE= -1.03D-06 DEPred=-8.03D-07 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-03 DXNew= 4.2732D-01 1.3575D-02 Trust test= 1.29D+00 RLast= 4.52D-03 DXMaxT set to 2.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20556 R2 0.01317 0.42272 R3 0.03999 -0.00135 0.39248 R4 0.01317 -0.05806 -0.00135 0.42272 R5 0.03999 -0.00135 -0.08831 -0.00135 0.39248 A1 0.01555 0.05869 -0.03895 0.05869 -0.03895 A2 0.03415 -0.03552 0.02490 -0.03552 0.02490 A3 0.00898 -0.00393 0.01054 -0.00393 0.01054 A4 0.01555 0.05869 -0.03895 0.05869 -0.03895 A5 0.03415 -0.03552 0.02490 -0.03552 0.02490 A6 0.00898 -0.00393 0.01054 -0.00393 0.01054 D1 -0.02360 0.00554 -0.02348 0.00554 -0.02348 D2 -0.00042 0.00242 -0.00038 0.00242 -0.00038 D3 -0.00042 0.00242 -0.00038 0.00242 -0.00038 D4 0.02276 -0.00069 0.02271 -0.00069 0.02271 A1 A2 A3 A4 A5 A1 0.43452 A2 0.00705 0.32518 A3 -0.06223 -0.05264 0.19793 A4 0.18452 0.00705 -0.06223 0.43452 A5 0.00705 0.07518 -0.05264 0.00705 0.32518 A6 -0.06223 -0.05264 -0.05207 -0.06223 -0.05264 D1 -0.01618 -0.02821 -0.03749 -0.01618 -0.02821 D2 0.00103 0.00596 -0.00168 0.00103 0.00596 D3 0.00103 0.00596 -0.00168 0.00103 0.00596 D4 0.01825 0.04012 0.03413 0.01825 0.04012 A6 D1 D2 D3 D4 A6 0.19793 D1 -0.03749 0.06468 D2 -0.00168 0.00180 0.00535 D3 -0.00168 0.00180 0.00305 0.00535 D4 0.03413 -0.05879 0.00430 0.00430 0.06968 ITU= 1 1 1 1 1 0 0 -1 -1 0 0 1 1 1 -1 0 Eigenvalues --- 0.01334 0.10617 0.15593 0.18824 0.25000 Eigenvalues --- 0.25000 0.25264 0.35869 0.48078 0.48078 Eigenvalues --- 0.49718 0.70619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-4.71586172D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37316 -0.22052 -0.15264 Iteration 1 RMS(Cart)= 0.00040885 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.19D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78876 0.00016 -0.00013 0.00097 0.00084 2.78960 R2 2.62704 0.00013 0.00026 0.00029 0.00055 2.62759 R3 2.61784 -0.00006 -0.00042 -0.00008 -0.00050 2.61734 R4 2.62704 0.00013 0.00026 0.00029 0.00055 2.62759 R5 2.61784 -0.00006 -0.00042 -0.00008 -0.00050 2.61734 A1 1.85791 -0.00013 -0.00039 -0.00002 -0.00040 1.85751 A2 1.75575 0.00005 0.00017 0.00011 0.00028 1.75603 A3 1.79645 0.00005 -0.00017 0.00039 0.00022 1.79667 A4 1.85791 -0.00013 -0.00039 -0.00002 -0.00040 1.85751 A5 1.75575 0.00005 0.00017 0.00011 0.00028 1.75603 A6 1.79645 0.00005 -0.00017 0.00039 0.00022 1.79667 D1 -0.73247 -0.00004 -0.00032 -0.00075 -0.00107 -0.73354 D2 1.13526 -0.00000 -0.00056 -0.00029 -0.00085 1.13441 D3 1.13526 -0.00000 -0.00056 -0.00029 -0.00085 1.13441 D4 3.00298 0.00004 -0.00079 0.00017 -0.00063 3.00236 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-2.318979D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4757 -DE/DX = 0.0002 ! ! R2 R(1,5) 1.3902 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3853 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3902 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.3853 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 106.4503 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 100.5971 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 102.929 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 106.4503 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 100.5971 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 102.929 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -41.9673 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 65.0454 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 65.0454 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 172.0582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.260747 -0.067336 0.035683 2 7 0 -0.191756 0.189084 1.487346 3 9 0 0.906722 -0.519466 1.960504 4 9 0 0.258385 1.499194 1.493522 5 9 0 1.044968 -0.005645 -0.437475 6 9 0 -0.528772 -1.426445 0.029506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.475750 0.000000 3 F 2.296158 1.390171 0.000000 4 F 2.202002 1.385299 2.171037 0.000000 5 F 1.390171 2.296158 2.456303 2.571382 0.000000 6 F 1.385299 2.202002 2.571382 3.364866 2.171037 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.455609 0.580413 -0.482091 2 7 0 0.455609 -0.580413 -0.482091 3 9 0 1.074246 -0.595274 0.762755 4 9 0 -0.455609 -1.619568 -0.387795 5 9 0 -1.074246 0.595274 0.762755 6 9 0 0.455609 1.619568 -0.387795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5131803 3.2170309 2.8058842 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.77296 -24.77296 -24.76727 -24.76727 -14.58226 Alpha occ. eigenvalues -- -14.58214 -1.35058 -1.30336 -1.23841 -1.23315 Alpha occ. eigenvalues -- -0.94601 -0.76472 -0.63622 -0.62348 -0.60678 Alpha occ. eigenvalues -- -0.55277 -0.53461 -0.48333 -0.45959 -0.45197 Alpha occ. eigenvalues -- -0.45185 -0.43377 -0.43376 -0.36108 -0.33957 Alpha virt. eigenvalues -- -0.02511 -0.02128 0.04459 0.05790 0.07998 Alpha virt. eigenvalues -- 0.56380 0.56729 0.59329 0.59813 0.64854 Alpha virt. eigenvalues -- 0.70645 0.74012 0.94295 0.99560 0.99973 Alpha virt. eigenvalues -- 1.03548 1.04386 1.09379 1.11825 1.21126 Alpha virt. eigenvalues -- 1.26112 1.27213 1.29926 1.32020 1.34626 Alpha virt. eigenvalues -- 1.35614 1.36431 1.41700 1.44318 1.53509 Alpha virt. eigenvalues -- 1.65884 1.66134 1.67570 1.73081 1.77964 Alpha virt. eigenvalues -- 1.80667 1.82774 1.83457 1.85496 1.88643 Alpha virt. eigenvalues -- 1.90455 1.93366 1.99125 2.04970 2.09237 Alpha virt. eigenvalues -- 2.10776 2.10943 2.18490 2.25722 2.30905 Alpha virt. eigenvalues -- 2.52565 2.55606 2.57150 2.64237 2.69933 Alpha virt. eigenvalues -- 2.96526 3.00662 3.08096 3.11179 3.46386 Alpha virt. eigenvalues -- 3.88444 3.92428 4.13363 4.47212 4.89335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.515665 -0.031509 -0.026080 -0.021080 0.075707 0.091205 2 N -0.031509 6.515665 0.075707 0.091205 -0.026080 -0.021080 3 F -0.026080 0.075707 9.169801 -0.027559 0.004157 0.002916 4 F -0.021080 0.091205 -0.027559 9.150931 0.002916 0.000734 5 F 0.075707 -0.026080 0.004157 0.002916 9.169801 -0.027559 6 F 0.091205 -0.021080 0.002916 0.000734 -0.027559 9.150931 Mulliken charges: 1 1 N 0.396092 2 N 0.396092 3 F -0.198943 4 F -0.197148 5 F -0.198943 6 F -0.197148 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.396092 2 N 0.396092 3 F -0.198943 4 F -0.197148 5 F -0.198943 6 F -0.197148 Electronic spatial extent (au): = 431.8526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.1236 Tot= 0.1236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2261 YY= -29.9530 ZZ= -29.9996 XY= 0.1328 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1665 YY= 0.1066 ZZ= 0.0599 XY= 0.1328 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 6.3286 XYY= -0.0000 XXY= -0.0000 XXZ= 2.3140 XZZ= -0.0000 YZZ= 0.0000 YYZ= 2.2063 XYZ= -0.1062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.3608 YYYY= -202.8090 ZZZZ= -72.7201 XXXY= 7.2760 XXXZ= -0.0000 YYYX= 6.1695 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -50.5563 XXZZ= -30.5977 YYZZ= -46.8118 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.6259 N-N= 2.759967794294D+02 E-N=-1.759179808576D+03 KE= 5.051166385744D+02 Symmetry A KE= 2.541041676398D+02 Symmetry B KE= 2.510124709346D+02 B after Tr= -0.031811 0.018097 0.000029 Rot= 0.999995 -0.003090 0.000832 0.000000 Ang= -0.37 deg. Final structure in terms of initial Z-matrix: N N,1,B1 F,2,B2,1,A1 F,2,B3,1,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 F,1,B5,2,A4,3,D3,0 Variables: B1=1.47574953 B2=1.39017103 B3=1.3852993 B4=1.39017103 B5=1.3852993 A1=106.4503311 A2=100.59709693 A3=106.4503311 A4=100.59709693 D1=107.01274161 D2=-41.96733021 D3=65.04541141 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\F4N2\CESCHWARZ\18-Aug-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\N2F4\\0,1\N,-0.260747 0748,-0.0673357814,0.0356825528\N,-0.1917561654,0.1890838898,1.4873456 925\F,0.906721882,-0.5194661367,1.9605035168\F,0.2583847053,1.49919426 07,1.4935222684\F,1.044967832,-0.0056450861,-0.4374752724\F,-0.5287722 498,-1.42644523,0.0295059769\\Version=ES64L-G16RevC.01\State=1-A\HF=-5 08.5519595\RMSD=8.472e-09\RMSF=1.100e-04\Dipole=-0.0469688,0.0126372,0 .\Quadrupole=0.0475039,0.0851101,-0.132614,0.0109077,0.0230576,0.08569 87\PG=C02 [X(F4N2)]\\@ The archive entry for this job was punched. THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 2 minutes 55.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 54.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 18 13:25:48 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.chk" ---- N2F4 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.2607470748,-0.0673357814,0.0356825528 N,0,-0.1917561654,0.1890838898,1.4873456925 F,0,0.906721882,-0.5194661367,1.9605035168 F,0,0.2583847053,1.4991942607,1.4935222684 F,0,1.044967832,-0.0056450861,-0.4374752724 F,0,-0.5287722498,-1.42644523,0.0295059769 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4757 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3902 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3902 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3853 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.4503 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 100.5971 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 102.929 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.4503 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 100.5971 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 102.929 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -41.9673 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 65.0454 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 65.0454 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 172.0582 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.260747 -0.067336 0.035683 2 7 0 -0.191756 0.189084 1.487346 3 9 0 0.906722 -0.519466 1.960504 4 9 0 0.258385 1.499194 1.493522 5 9 0 1.044968 -0.005645 -0.437475 6 9 0 -0.528772 -1.426445 0.029506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.475750 0.000000 3 F 2.296158 1.390171 0.000000 4 F 2.202002 1.385299 2.171037 0.000000 5 F 1.390171 2.296158 2.456303 2.571382 0.000000 6 F 1.385299 2.202002 2.571382 3.364866 2.171037 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.455609 0.580413 -0.482091 2 7 0 0.455609 -0.580413 -0.482091 3 9 0 1.074246 -0.595274 0.762755 4 9 0 -0.455609 -1.619568 -0.387795 5 9 0 -1.074246 0.595274 0.762755 6 9 0 0.455609 1.619568 -0.387795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5131803 3.2170309 2.8058842 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.9967794294 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.06D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513707/Gau-25967.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) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -508.551959542 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 90 NOA= 25 NOB= 25 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=12593922. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.35D-14 8.33D-09 XBig12= 1.76D+01 1.71D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.35D-14 8.33D-09 XBig12= 4.41D+00 5.12D-01. 12 vectors produced by pass 2 Test12= 1.35D-14 8.33D-09 XBig12= 2.06D-01 1.45D-01. 12 vectors produced by pass 3 Test12= 1.35D-14 8.33D-09 XBig12= 4.93D-03 1.34D-02. 12 vectors produced by pass 4 Test12= 1.35D-14 8.33D-09 XBig12= 7.66D-05 1.41D-03. 12 vectors produced by pass 5 Test12= 1.35D-14 8.33D-09 XBig12= 5.80D-07 1.45D-04. 10 vectors produced by pass 6 Test12= 1.35D-14 8.33D-09 XBig12= 2.19D-09 8.94D-06. 5 vectors produced by pass 7 Test12= 1.35D-14 8.33D-09 XBig12= 5.13D-12 5.35D-07. 2 vectors produced by pass 8 Test12= 1.35D-14 8.33D-09 XBig12= 1.08D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 89 with 12 vectors. Isotropic polarizability for W= 0.000000 22.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.77296 -24.77296 -24.76727 -24.76727 -14.58226 Alpha occ. eigenvalues -- -14.58214 -1.35058 -1.30336 -1.23841 -1.23315 Alpha occ. eigenvalues -- -0.94601 -0.76472 -0.63622 -0.62348 -0.60678 Alpha occ. eigenvalues -- -0.55277 -0.53461 -0.48333 -0.45959 -0.45197 Alpha occ. eigenvalues -- -0.45185 -0.43377 -0.43376 -0.36108 -0.33957 Alpha virt. eigenvalues -- -0.02511 -0.02128 0.04459 0.05790 0.07998 Alpha virt. eigenvalues -- 0.56380 0.56729 0.59329 0.59813 0.64854 Alpha virt. eigenvalues -- 0.70645 0.74012 0.94295 0.99560 0.99973 Alpha virt. eigenvalues -- 1.03548 1.04386 1.09379 1.11825 1.21126 Alpha virt. eigenvalues -- 1.26112 1.27213 1.29926 1.32020 1.34626 Alpha virt. eigenvalues -- 1.35614 1.36431 1.41700 1.44318 1.53509 Alpha virt. eigenvalues -- 1.65884 1.66134 1.67570 1.73081 1.77964 Alpha virt. eigenvalues -- 1.80667 1.82774 1.83457 1.85496 1.88643 Alpha virt. eigenvalues -- 1.90455 1.93366 1.99125 2.04970 2.09237 Alpha virt. eigenvalues -- 2.10776 2.10943 2.18490 2.25722 2.30905 Alpha virt. eigenvalues -- 2.52565 2.55606 2.57150 2.64237 2.69933 Alpha virt. eigenvalues -- 2.96526 3.00662 3.08096 3.11179 3.46386 Alpha virt. eigenvalues -- 3.88444 3.92428 4.13363 4.47212 4.89335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.515665 -0.031509 -0.026080 -0.021080 0.075707 0.091205 2 N -0.031509 6.515665 0.075707 0.091205 -0.026080 -0.021080 3 F -0.026080 0.075707 9.169801 -0.027559 0.004157 0.002916 4 F -0.021080 0.091205 -0.027559 9.150931 0.002916 0.000734 5 F 0.075707 -0.026080 0.004157 0.002916 9.169801 -0.027559 6 F 0.091205 -0.021080 0.002916 0.000734 -0.027559 9.150931 Mulliken charges: 1 1 N 0.396092 2 N 0.396092 3 F -0.198943 4 F -0.197148 5 F -0.198943 6 F -0.197148 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.396092 2 N 0.396092 3 F -0.198943 4 F -0.197148 5 F -0.198943 6 F -0.197148 APT charges: 1 1 N 0.705008 2 N 0.705008 3 F -0.367398 4 F -0.337610 5 F -0.367398 6 F -0.337610 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.705008 2 N 0.705008 3 F -0.367398 4 F -0.337610 5 F -0.367398 6 F -0.337610 Electronic spatial extent (au): = 431.8526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1236 Tot= 0.1236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2261 YY= -29.9530 ZZ= -29.9996 XY= 0.1328 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1665 YY= 0.1066 ZZ= 0.0599 XY= 0.1328 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 6.3286 XYY= -0.0000 XXY= 0.0000 XXZ= 2.3140 XZZ= -0.0000 YZZ= 0.0000 YYZ= 2.2063 XYZ= -0.1062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.3608 YYYY= -202.8090 ZZZZ= -72.7201 XXXY= 7.2760 XXXZ= -0.0000 YYYX= 6.1695 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -50.5563 XXZZ= -30.5977 YYZZ= -46.8118 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 2.6259 N-N= 2.759967794294D+02 E-N=-1.759179813432D+03 KE= 5.051166405516D+02 Symmetry A KE= 2.541041686559D+02 Symmetry B KE= 2.510124718957D+02 Exact polarizability: 21.803 0.935 26.484 -0.000 0.000 18.886 Approx polarizability: 36.147 4.348 39.404 0.000 -0.000 31.218 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.4612 -5.5142 -3.4807 -0.0012 -0.0010 0.0012 Low frequencies --- 124.4171 285.4534 304.5543 Diagonal vibrational polarizability: 5.3931358 4.3424905 4.0960549 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 124.4171 285.4534 304.5543 Red. masses -- 18.6864 18.3266 18.8989 Frc consts -- 0.1704 0.8798 1.0328 IR Inten -- 0.1026 1.3822 0.4167 Atom AN X Y Z X Y Z X Y Z 1 7 0.08 0.07 -0.14 0.23 -0.06 -0.10 0.03 -0.02 -0.09 2 7 -0.08 -0.07 -0.14 0.23 -0.06 0.10 -0.03 0.02 -0.09 3 9 0.31 0.20 -0.32 0.14 -0.34 0.17 -0.40 0.53 0.09 4 9 -0.19 0.09 0.43 -0.31 0.38 0.15 -0.17 0.13 -0.02 5 9 -0.31 -0.20 -0.32 0.14 -0.34 -0.17 0.40 -0.53 0.09 6 9 0.19 -0.09 0.43 -0.31 0.38 -0.15 0.17 -0.13 -0.02 4 5 6 A B A Frequencies -- 423.9353 507.9257 588.6279 Red. masses -- 17.9884 17.9120 18.1123 Frc consts -- 1.9048 2.7227 3.6975 IR Inten -- 0.0000 1.7190 2.5257 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.25 0.19 -0.12 0.29 0.09 -0.12 -0.21 -0.17 2 7 -0.04 0.25 0.19 -0.12 0.29 -0.09 0.12 0.21 -0.17 3 9 0.36 0.11 0.14 -0.25 -0.32 -0.10 -0.21 -0.19 -0.07 4 9 -0.14 0.38 -0.27 0.34 0.10 0.30 0.26 0.47 0.20 5 9 -0.36 -0.11 0.14 -0.25 -0.32 0.10 0.21 0.19 -0.07 6 9 0.14 -0.38 -0.27 0.34 0.10 -0.30 -0.26 -0.47 0.20 7 8 9 A B A Frequencies -- 726.7901 755.8991 948.6401 Red. masses -- 14.4794 16.0658 15.0931 Frc consts -- 4.5063 5.4085 8.0026 IR Inten -- 0.4496 59.4380 106.2296 Atom AN X Y Z X Y Z X Y Z 1 7 0.47 -0.46 0.14 0.45 -0.28 0.13 0.46 0.21 -0.37 2 7 -0.47 0.46 0.14 0.45 -0.28 -0.13 -0.46 -0.21 -0.37 3 9 -0.09 -0.02 -0.14 -0.31 0.11 -0.30 0.11 0.00 0.27 4 9 0.04 -0.13 0.04 -0.02 0.09 0.05 0.14 0.06 0.00 5 9 0.09 0.02 -0.14 -0.31 0.11 0.30 -0.11 -0.00 0.27 6 9 -0.04 0.13 0.04 -0.02 0.09 -0.05 -0.14 -0.06 0.00 10 11 12 B B A Frequencies -- 987.8583 1034.8054 1051.1513 Red. masses -- 14.8501 15.3854 15.2469 Frc consts -- 8.5382 9.7068 9.9257 IR Inten -- 116.9571 122.3613 16.4637 Atom AN X Y Z X Y Z X Y Z 1 7 -0.16 -0.27 0.56 0.29 0.39 0.36 0.23 0.41 0.40 2 7 -0.16 -0.27 -0.56 0.29 0.39 -0.36 -0.23 -0.41 0.40 3 9 0.03 0.05 0.22 -0.01 -0.01 0.12 -0.07 0.05 -0.22 4 9 0.09 0.15 0.02 -0.21 -0.28 0.08 0.18 0.18 -0.08 5 9 0.03 0.05 -0.22 -0.01 -0.01 -0.12 0.07 -0.05 -0.22 6 9 0.09 0.15 -0.02 -0.21 -0.28 -0.08 -0.18 -0.18 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 103.99976 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.350298 560.995912 643.198757 X -0.056126 0.998424 0.000000 Y 0.998424 0.056126 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26459 0.15439 0.13466 Rotational constants (GHZ): 5.51318 3.21703 2.80588 Zero-point vibrational energy 46295.8 (Joules/Mol) 11.06497 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.01 410.70 438.19 609.95 730.79 (Kelvin) 846.90 1045.69 1087.57 1364.88 1421.31 1488.85 1512.37 Zero-point correction= 0.017633 (Hartree/Particle) Thermal correction to Energy= 0.023020 Thermal correction to Enthalpy= 0.023964 Thermal correction to Gibbs Free Energy= -0.010973 Sum of electronic and zero-point Energies= -508.534326 Sum of electronic and thermal Energies= -508.528940 Sum of electronic and thermal Enthalpies= -508.527996 Sum of electronic and thermal Free Energies= -508.562933 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.445 17.960 73.531 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.835 Rotational 0.889 2.981 24.894 Vibrational 12.668 11.999 8.803 Vibration 1 0.610 1.929 3.031 Vibration 2 0.683 1.701 1.501 Vibration 3 0.695 1.665 1.392 Vibration 4 0.786 1.418 0.879 Vibration 5 0.863 1.232 0.639 Vibration 6 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.111538D+06 5.047422 11.622118 Total V=0 0.143913D+14 13.158100 30.297646 Vib (Bot) 0.434956D-07 -7.361555 -16.950607 Vib (Bot) 1 0.164081D+01 0.215058 0.495189 Vib (Bot) 2 0.671578D+00 -0.172904 -0.398125 Vib (Bot) 3 0.622832D+00 -0.205629 -0.473478 Vib (Bot) 4 0.412940D+00 -0.384113 -0.884454 Vib (Bot) 5 0.321293D+00 -0.493098 -1.135400 Vib (Bot) 6 0.256636D+00 -0.590682 -1.360096 Vib (V=0) 0.561208D+01 0.749124 1.724921 Vib (V=0) 1 0.221530D+01 0.345432 0.795387 Vib (V=0) 2 0.133727D+01 0.126218 0.290628 Vib (V=0) 3 0.129870D+01 0.113508 0.261363 Vib (V=0) 4 0.114847D+01 0.060121 0.138434 Vib (V=0) 5 0.109433D+01 0.039149 0.090143 Vib (V=0) 6 0.106202D+01 0.026131 0.060169 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.416872D+08 7.620002 17.545704 Rotational 0.615141D+05 4.788974 11.027021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000139709 -0.000218411 -0.000130022 2 7 -0.000011253 0.000259028 0.000130022 3 9 0.000087706 -0.000112822 -0.000001671 4 9 -0.000048814 -0.000043477 0.000012212 5 9 0.000132477 0.000053581 0.000001671 6 9 -0.000020407 0.000062101 -0.000012212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259028 RMS 0.000110037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157393 RMS 0.000086222 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.17641 R2 0.03193 0.28954 R3 0.02355 0.05073 0.31768 R4 0.03193 0.01027 0.00854 0.28954 R5 0.02355 0.00854 -0.00018 0.05073 0.31768 A1 0.07708 0.04624 -0.01013 -0.02268 -0.00758 A2 0.04929 -0.01366 0.06776 -0.01176 0.02466 A3 -0.01078 0.01602 0.00962 -0.00225 -0.00175 A4 0.07708 -0.02268 -0.00758 0.04624 -0.01013 A5 0.04929 -0.01176 0.02466 -0.01366 0.06776 A6 -0.01078 -0.00225 -0.00175 0.01602 0.00962 D1 -0.02775 -0.00437 -0.01945 -0.00437 -0.01945 D2 0.00068 -0.01759 -0.01449 0.02118 0.01285 D3 0.00068 0.02118 0.01285 -0.01759 -0.01449 D4 0.02911 0.00795 0.01782 0.00795 0.01782 A1 A2 A3 A4 A5 A1 0.39856 A2 0.00356 0.34890 A3 -0.06017 -0.07416 0.11433 A4 0.00103 -0.01395 0.00874 0.39856 A5 -0.01395 0.05416 -0.01301 0.00356 0.34890 A6 0.00874 -0.01301 0.00230 -0.06017 -0.07416 D1 -0.03233 -0.02184 -0.03976 -0.03233 -0.02184 D2 -0.02769 -0.02008 -0.03953 0.01791 0.02670 D3 0.01791 0.02670 0.03950 -0.02769 -0.02008 D4 0.02255 0.02846 0.03973 0.02255 0.02846 A6 D1 D2 D3 D4 A6 0.11433 D1 -0.03976 0.06408 D2 0.03950 0.00385 0.06145 D3 -0.03953 0.00385 -0.05416 0.06145 D4 0.03973 -0.05639 0.00344 0.00344 0.06326 ITU= 0 Eigenvalues --- 0.01348 0.10588 0.16923 0.18085 0.22328 Eigenvalues --- 0.22522 0.30859 0.35699 0.35801 0.44938 Eigenvalues --- 0.45599 0.51775 Angle between quadratic step and forces= 47.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053698 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.19D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78876 0.00016 0.00000 0.00135 0.00135 2.79011 R2 2.62704 0.00013 0.00000 0.00044 0.00044 2.62748 R3 2.61784 -0.00006 0.00000 -0.00048 -0.00048 2.61736 R4 2.62704 0.00013 0.00000 0.00044 0.00044 2.62748 R5 2.61784 -0.00006 0.00000 -0.00048 -0.00048 2.61736 A1 1.85791 -0.00013 0.00000 -0.00067 -0.00067 1.85724 A2 1.75575 0.00005 0.00000 0.00015 0.00015 1.75591 A3 1.79645 0.00005 0.00000 0.00027 0.00027 1.79672 A4 1.85791 -0.00013 0.00000 -0.00067 -0.00067 1.85724 A5 1.75575 0.00005 0.00000 0.00015 0.00015 1.75591 A6 1.79645 0.00005 0.00000 0.00027 0.00027 1.79672 D1 -0.73247 -0.00004 0.00000 -0.00114 -0.00114 -0.73360 D2 1.13526 -0.00000 0.00000 -0.00097 -0.00097 1.13428 D3 1.13526 -0.00000 0.00000 -0.00097 -0.00097 1.13428 D4 3.00298 0.00004 0.00000 -0.00081 -0.00081 3.00217 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-3.122391D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4757 -DE/DX = 0.0002 ! ! R2 R(1,5) 1.3902 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3853 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3902 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.3853 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 106.4503 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 100.5971 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 102.929 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 106.4503 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 100.5971 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 102.929 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -41.9673 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 65.0454 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 65.0454 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 172.0582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.486389D-01 0.123628D+00 0.412378D+00 x -0.469685D-01 -0.119382D+00 -0.398216D+00 y 0.126371D-01 0.321203D-01 0.107142D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.223907D+02 0.331797D+01 0.369174D+01 aniso 0.683356D+01 0.101263D+01 0.112670D+01 xx 0.193223D+02 0.286327D+01 0.318582D+01 yx 0.162338D+01 0.240560D+00 0.267659D+00 yy 0.249192D+02 0.369264D+01 0.410862D+01 zx 0.573984D+00 0.850556D-01 0.946371D-01 zy 0.213333D+01 0.316128D+00 0.351739D+00 zz 0.229307D+02 0.339798D+01 0.378076D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00007237 -0.25980086 0.44275862 7 2.77933996 -0.48797405 0.44275862 9 3.44696209 -1.44805662 -1.90966024 9 3.46917973 2.03104059 0.26456477 9 -0.66769450 0.70028171 -1.90966024 9 -0.68991214 -2.77881550 0.26456477 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.486389D-01 0.123628D+00 0.412378D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.486389D-01 0.123628D+00 0.412378D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.223907D+02 0.331797D+01 0.369174D+01 aniso 0.683356D+01 0.101263D+01 0.112670D+01 xx 0.242030D+02 0.358651D+01 0.399053D+01 yx 0.251942D+01 0.373340D+00 0.415396D+00 yy 0.240837D+02 0.356884D+01 0.397087D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.188855D+02 0.279855D+01 0.311381D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\F4N2\CESCHWARZ\18-Aug-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\N2F4\\0,1\N,-0.2607470748,-0.0673357814,0.0356825528\N,-0.191756165 4,0.1890838898,1.4873456925\F,0.906721882,-0.5194661367,1.9605035168\F ,0.2583847053,1.4991942607,1.4935222684\F,1.044967832,-0.0056450861,-0 .4374752724\F,-0.5287722498,-1.42644523,0.0295059769\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-508.5519595\RMSD=3.023e-09\RMSF=1.100e-04\ZeroP oint=0.0176331\Thermal=0.0230196\ETot=-508.52894\HTot=-508.5279958\GTo t=-508.562933\Dipole=-0.0469685,0.0126371,0.\DipoleDeriv=0.83195,0.270 0968,-0.286134,0.339573,0.8218733,0.1488899,-0.2561396,0.0180465,0.461 2014,0.5647917,-0.1209629,0.3222145,-0.1904391,1.0890316,-0.0147891,0. 2306143,-0.1129169,0.4612014,-0.4534095,0.3332162,-0.4632215,0.1571464 ,-0.3146265,0.2106377,-0.1116631,0.0700277,-0.334158,-0.1417719,-0.308 2475,-0.0946891,0.0245135,-0.7440155,-0.1324335,-0.0201389,0.0163032,- 0.1270434,-0.6313026,-0.1495113,0.5063779,0.0265585,-0.1367333,-0.0502 375,0.1317266,0.0045426,-0.334158,-0.1702577,-0.0245913,0.0154522,-0.3 573522,-0.7155297,-0.1620675,0.0256007,0.0039968,-0.1270434\Polar=19.3 223272,1.6233794,24.919191,0.5739837,2.1333348,22.9307148\Quadrupole=0 .0475036,0.0851103,-0.1326139,0.0109079,0.0230579,0.0856996\PG=C02 [X( F4N2)]\NImag=0\\0.36794507,-0.02681276,0.40272856,-0.00489011,0.004019 20,0.22782432,-0.06316479,-0.01092587,-0.04563147,0.39997877,0.0226489 8,-0.04295612,0.03113290,0.02840792,0.37069487,0.05509289,0.00403254,- 0.06077807,0.00624668,0.00102279,0.22782432,-0.02539875,0.01829852,-0. 02241593,-0.20194842,0.06176867,-0.05919372,0.18363615,0.00564361,-0.0 0715906,0.01597356,0.05314717,-0.07545390,0.01614486,-0.09172413,0.129 64140,-0.05222360,0.02655190,-0.05084556,-0.01880522,0.00142571,-0.058 72395,0.07475442,-0.04503077,0.09917582,-0.00744308,-0.01168864,0.0066 9385,-0.10156982,-0.09701508,-0.01956391,0.02529566,0.03793495,-0.0006 6311,0.07439554,-0.02067165,-0.04199699,-0.00836357,-0.07645664,-0.203 58271,-0.01989367,0.02412036,-0.05642302,0.01677510,0.06777244,0.29957 672,-0.02049766,-0.04549170,-0.00356118,0.00479037,0.01929182,-0.05391 557,0.00104603,0.01755347,0.00248135,0.01888658,0.02057911,0.06067540, -0.21997669,0.02206947,0.05930337,-0.03119806,-0.00435342,0.02740490,0 .01686311,-0.00269392,-0.00442149,0.00686145,0.00684448,-0.00293227,0. 24966483,0.03069097,-0.05742563,-0.01573734,0.00830150,-0.00135975,0.0 0256903,-0.00594355,0.00197357,0.00130747,0.00263227,0.00211182,-0.002 40704,0.02209816,0.06361272,0.01698177,-0.00820295,-0.05872395,0.05849 636,-0.00323782,-0.05084556,0.00448063,-0.00108768,0.00426380,-0.00169 207,-0.00020851,0.00364854,-0.08725777,-0.00144063,0.09917582,-0.05196 176,0.00905927,0.00694029,-0.00209768,-0.01145708,-0.00998684,0.001552 26,-0.00230767,0.00135900,0.00246025,-0.00160899,-0.00129305,-0.022214 63,-0.05777935,0.00899108,0.07226156,-0.01149916,-0.25319077,-0.027024 75,-0.00247407,-0.04734239,-0.00387556,-0.00651987,0.00742101,-0.00102 942,0.00036405,0.00031417,-0.00952565,-0.04396476,-0.00891273,0.014177 60,0.06409382,0.30171070,0.00553670,0.01909101,-0.05391557,-0.00509673 ,-0.04963539,-0.00356118,0.00132858,-0.00355344,0.00364854,-0.00366135 ,-0.00888845,-0.00932853,0.00790326,0.01570850,0.00248135,-0.00601047, 0.02727777,0.06067540\\0.00013971,0.00021841,0.00013002,0.00001125,-0. 00025903,-0.00013002,-0.00008771,0.00011282,0.00000167,0.00004881,0.00 004348,-0.00001221,-0.00013248,-0.00005358,-0.00000167,0.00002041,-0.0 0006210,0.00001221\\\@ The archive entry for this job was punched. YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 1 minutes 2.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 2.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 18 13:26:51 2020.