Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485840/Gau-15902.inp" -scrdir="/scratch/webmo-13362/485840/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15903. 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). 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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 16-Jun-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 1.38646 B2 1.39317 B3 1.39317 B4 1.39317 B5 1.39317 A1 111.02801 A2 111.02801 A3 111.02801 A4 111.02801 D1 118.67941 D2 61.32059 D3 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3865 estimate D2E/DX2 ! ! R2 R(1,5) 1.3932 estimate D2E/DX2 ! ! R3 R(1,6) 1.3932 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,4) 1.3932 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.028 estimate D2E/DX2 ! ! A2 A(2,1,6) 111.028 estimate D2E/DX2 ! ! A3 A(5,1,6) 106.8198 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.028 estimate D2E/DX2 ! ! A5 A(1,2,4) 111.028 estimate D2E/DX2 ! ! A6 A(3,2,4) 106.8198 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 61.3206 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -61.3206 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 1.386456 3 9 0 1.300392 0.000000 1.886359 4 9 0 -0.624069 1.140858 1.886359 5 9 0 0.624069 -1.140858 -0.499903 6 9 0 -1.300392 0.000000 -0.499903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.386456 0.000000 3 F 2.291151 1.393170 0.000000 4 F 2.291151 1.393170 2.237209 0.000000 5 F 1.393170 2.291151 2.730058 3.529635 0.000000 6 F 1.393170 2.291151 3.529635 2.730058 2.237209 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2H[SGH(N2),X(F4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.336770 0.605930 0.000000 2 7 0 -0.336770 -0.605930 0.000000 3 9 0 -0.000000 -1.365029 -1.118605 4 9 0 -0.000000 -1.365029 1.118605 5 9 0 0.000000 1.365029 -1.118605 6 9 0 0.000000 1.365029 1.118605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1545090 3.2592894 2.0444956 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.6317113252 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 3.13D-03 NBF= 26 19 19 26 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 19 26 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 (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AG) (AU) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (AU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=10498613. 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) = -508.506238362 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (BG) (BU) (AG) Virtual (BU) (AU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AU) (AG) (AU) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (AU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.77981 -24.77980 -24.77980 -24.77980 -14.57018 Alpha occ. eigenvalues -- -14.57000 -1.34138 -1.30340 -1.24770 -1.23542 Alpha occ. eigenvalues -- -0.98843 -0.75797 -0.64397 -0.63954 -0.58339 Alpha occ. eigenvalues -- -0.57563 -0.51721 -0.48655 -0.46609 -0.46426 Alpha occ. eigenvalues -- -0.46357 -0.45111 -0.43878 -0.37130 -0.27266 Alpha virt. eigenvalues -- -0.05928 -0.05292 0.04452 0.09942 0.15350 Alpha virt. eigenvalues -- 0.56640 0.58217 0.59670 0.62141 0.62888 Alpha virt. eigenvalues -- 0.67531 0.76537 0.98651 1.00700 1.00976 Alpha virt. eigenvalues -- 1.02631 1.06783 1.14415 1.14485 1.20388 Alpha virt. eigenvalues -- 1.27268 1.28263 1.28501 1.29306 1.31050 Alpha virt. eigenvalues -- 1.34662 1.35904 1.38306 1.48089 1.57088 Alpha virt. eigenvalues -- 1.64279 1.68892 1.70636 1.71888 1.76854 Alpha virt. eigenvalues -- 1.79866 1.80506 1.84466 1.87172 1.89353 Alpha virt. eigenvalues -- 1.90864 1.97414 1.99166 2.01286 2.02130 Alpha virt. eigenvalues -- 2.06663 2.10726 2.15918 2.16498 2.30651 Alpha virt. eigenvalues -- 2.35502 2.58545 2.61501 2.71110 2.73245 Alpha virt. eigenvalues -- 2.97955 3.00669 3.03052 3.09499 3.50100 Alpha virt. eigenvalues -- 3.86079 3.94604 4.27609 4.29335 4.34626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.448972 -0.000581 -0.018630 -0.018630 0.110910 0.110910 2 N -0.000581 6.448972 0.110910 0.110910 -0.018630 -0.018630 3 F -0.018630 0.110910 9.112221 -0.022776 0.001349 0.000450 4 F -0.018630 0.110910 -0.022776 9.112221 0.000450 0.001349 5 F 0.110910 -0.018630 0.001349 0.000450 9.112221 -0.022776 6 F 0.110910 -0.018630 0.000450 0.001349 -0.022776 9.112221 Mulliken charges: 1 1 N 0.367049 2 N 0.367049 3 F -0.183524 4 F -0.183524 5 F -0.183524 6 F -0.183524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.367049 2 N 0.367049 3 F -0.183524 4 F -0.183524 5 F -0.183524 6 F -0.183524 Electronic spatial extent (au): = 491.3686 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6670 YY= -29.7838 ZZ= -29.5824 XY= -0.7012 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6559 YY= 0.2272 ZZ= 0.4287 XY= -0.7012 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9166 YYYY= -244.0127 ZZZZ= -151.4161 XXXY= -7.8563 XXXZ= 0.0000 YYYX= -6.7173 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.7127 XXZZ= -30.2921 YYZZ= -65.1265 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.8030 N-N= 2.666317113252D+02 E-N=-1.740080424370D+03 KE= 5.049557942174D+02 Symmetry AG KE= 1.535197880560D+02 Symmetry BG KE= 1.019295987167D+02 Symmetry AU KE= 1.008561765318D+02 Symmetry BU KE= 1.486502309130D+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 0.050303059 0.084853898 -0.084966658 2 7 -0.050303059 -0.084853898 0.084966658 3 9 -0.004167229 0.016626739 -0.029655216 4 9 0.016586836 0.004323321 -0.029655216 5 9 -0.016586836 -0.004323321 0.029655216 6 9 0.004167229 -0.016626739 0.029655216 ------------------------------------------------------------------- Cartesian Forces: Max 0.084966658 RMS 0.046303836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059700012 RMS 0.038700725 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 0.47941 R2 0.00000 0.46771 R3 0.00000 0.00000 0.46771 R4 0.00000 0.00000 0.00000 0.46771 R5 0.00000 0.00000 0.00000 0.00000 0.46771 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 0.01474 D2 0.00000 0.00000 0.01474 D3 0.00000 0.00000 0.00000 0.01474 D4 0.00000 0.00000 0.00000 0.00000 0.01474 ITU= 0 Eigenvalues --- 0.01474 0.08374 0.08374 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.46771 0.46771 0.46771 Eigenvalues --- 0.46771 0.47941 RFO step: Lambda=-8.89305022D-02 EMin= 1.47396184D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.11291529 RMS(Int)= 0.01924076 Iteration 2 RMS(Cart)= 0.01457527 RMS(Int)= 0.01317773 Iteration 3 RMS(Cart)= 0.00025115 RMS(Int)= 0.01317599 Iteration 4 RMS(Cart)= 0.00001044 RMS(Int)= 0.01317599 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.01317599 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62002 0.02566 0.00000 0.03036 0.03036 2.65038 R2 2.63271 -0.01453 0.00000 -0.01756 -0.01756 2.61515 R3 2.63271 -0.01453 0.00000 -0.01756 -0.01756 2.61515 R4 2.63271 -0.01453 0.00000 -0.01756 -0.01756 2.61515 R5 2.63271 -0.01453 0.00000 -0.01756 -0.01756 2.61515 A1 1.93780 -0.05970 0.00000 -0.14678 -0.15382 1.78398 A2 1.93780 -0.05970 0.00000 -0.14678 -0.15382 1.78398 A3 1.86436 0.01783 0.00000 -0.01932 -0.04461 1.81975 A4 1.93780 -0.05970 0.00000 -0.14678 -0.15382 1.78398 A5 1.93780 -0.05970 0.00000 -0.14678 -0.15382 1.78398 A6 1.86436 0.01783 0.00000 -0.01932 -0.04461 1.81975 D1 1.07025 0.05509 0.00000 0.21456 0.19083 1.26107 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -1.07025 -0.05509 0.00000 -0.21456 -0.19083 -1.26107 Item Value Threshold Converged? Maximum Force 0.059700 0.000450 NO RMS Force 0.038701 0.000300 NO Maximum Displacement 0.174612 0.001800 NO RMS Displacement 0.119514 0.001200 NO Predicted change in Energy=-4.459376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.052705 0.088906 -0.000375 2 7 0 -0.052705 -0.088906 1.386831 3 9 0 1.267247 -0.004662 1.793959 4 9 0 -0.612252 1.109542 1.793959 5 9 0 0.612252 -1.109542 -0.407502 6 9 0 -1.267247 0.004662 -0.407502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.402522 0.000000 3 F 2.168755 1.383880 0.000000 4 F 2.168755 1.383880 2.184941 0.000000 5 F 1.383880 2.168755 2.548766 3.357108 0.000000 6 F 1.383880 2.168755 3.357108 2.548766 2.184941 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2H[SGH(N2),X(F4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.298484 0.634566 0.000000 2 7 0 -0.298484 -0.634566 0.000000 3 9 0 0.298484 -1.238935 -1.092471 4 9 0 0.298484 -1.238935 1.092471 5 9 0 -0.298484 1.238935 -1.092471 6 9 0 -0.298484 1.238935 1.092471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2789946 3.6837865 2.2677816 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.7431498416 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 2.05D-03 NBF= 26 19 19 26 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 19 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/485840/Gau-15903.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.993960 0.000000 -0.000000 -0.109741 Ang= -12.60 deg. Initial guess orbital symmetries: Occupied (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (BG) (BU) (AG) Virtual (BU) (AU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AU) (AG) (AU) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (AU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) 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=10498613. 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) = -508.544850852 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0065 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 0.016133910 0.027215545 -0.049534094 2 7 -0.016133910 -0.027215545 0.049534094 3 9 0.002667434 0.004934151 -0.003503581 4 9 0.003048699 0.004708129 -0.003503581 5 9 -0.003048699 -0.004708129 0.003503581 6 9 -0.002667434 -0.004934151 0.003503581 ------------------------------------------------------------------- Cartesian Forces: Max 0.049534094 RMS 0.019838480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045079226 RMS 0.013880839 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 1 2 DE= -3.86D-02 DEPred=-4.46D-02 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 5.0454D-01 1.2500D+00 Trust test= 8.66D-01 RLast= 4.17D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47985 R2 0.01151 0.47112 R3 0.01151 0.00340 0.47112 R4 0.01151 0.00340 0.00340 0.47112 R5 0.01151 0.00340 0.00340 0.00340 0.47112 A1 0.04107 0.00515 0.00515 0.00515 0.00515 A2 0.04107 0.00515 0.00515 0.00515 0.00515 A3 -0.00226 -0.01044 -0.01044 -0.01044 -0.01044 A4 0.04107 0.00515 0.00515 0.00515 0.00515 A5 0.04107 0.00515 0.00515 0.00515 0.00515 A6 -0.00226 -0.01044 -0.01044 -0.01044 -0.01044 D1 -0.02126 -0.01574 -0.01574 -0.01574 -0.01574 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.02126 0.01574 0.01574 0.01574 0.01574 A1 A2 A3 A4 A5 A1 0.24323 A2 -0.00677 0.24323 A3 -0.03610 -0.03610 0.25365 A4 -0.00677 -0.00677 -0.03610 0.24323 A5 -0.00677 -0.00677 -0.03610 -0.00677 0.24323 A6 -0.03610 -0.03610 0.00365 -0.03610 -0.03610 D1 -0.04348 -0.04348 0.02083 -0.04348 -0.04348 D2 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.04348 0.04348 -0.02083 0.04348 0.04348 A6 D1 D2 D3 D4 A6 0.25365 D1 0.02083 0.06098 D2 -0.00000 -0.00000 0.01474 D3 0.00000 0.00000 -0.00000 0.01474 D4 -0.02083 -0.04625 0.00000 -0.00000 0.06098 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01474 0.11655 0.13418 0.25000 0.25000 Eigenvalues --- 0.25000 0.27056 0.46192 0.46771 0.46771 Eigenvalues --- 0.46771 0.53796 RFO step: Lambda=-5.06055224D-03 EMin= 1.47396184D-02 Quartic linear search produced a step of 0.18382. Iteration 1 RMS(Cart)= 0.02481463 RMS(Int)= 0.00313557 Iteration 2 RMS(Cart)= 0.00094131 RMS(Int)= 0.00305001 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00305001 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00305001 ClnCor: largest displacement from symmetrization is 1.97D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65038 0.04508 0.00558 0.10261 0.10819 2.75857 R2 2.61515 0.00181 -0.00323 0.00945 0.00622 2.62138 R3 2.61515 0.00181 -0.00323 0.00945 0.00622 2.62138 R4 2.61515 0.00181 -0.00323 0.00945 0.00622 2.62138 R5 2.61515 0.00181 -0.00323 0.00945 0.00622 2.62138 A1 1.78398 -0.01292 -0.02828 -0.01183 -0.04140 1.74259 A2 1.78398 -0.01292 -0.02828 -0.01183 -0.04140 1.74259 A3 1.81975 -0.00152 -0.00820 -0.00249 -0.01657 1.80318 A4 1.78398 -0.01292 -0.02828 -0.01183 -0.04140 1.74259 A5 1.78398 -0.01292 -0.02828 -0.01183 -0.04140 1.74259 A6 1.81975 -0.00152 -0.00820 -0.00249 -0.01657 1.80318 D1 1.26107 0.00928 0.03508 0.00967 0.03910 1.30017 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -1.26107 -0.00928 -0.03508 -0.00967 -0.03910 -1.30017 Item Value Threshold Converged? Maximum Force 0.045079 0.000450 NO RMS Force 0.013881 0.000300 NO Maximum Displacement 0.047457 0.001800 NO RMS Displacement 0.024945 0.001200 NO Predicted change in Energy=-4.602782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.064871 0.109428 -0.025488 2 7 0 -0.064871 -0.109428 1.411944 3 9 0 1.265327 0.000909 1.789626 4 9 0 -0.606443 1.110531 1.789626 5 9 0 0.606443 -1.110531 -0.403170 6 9 0 -1.265327 -0.000909 -0.403170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.459775 0.000000 3 F 2.178878 1.387172 0.000000 4 F 2.178878 1.387172 2.175956 0.000000 5 F 1.387172 2.178878 2.545149 3.348517 0.000000 6 F 1.387172 2.178878 3.348517 2.545149 2.175956 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2H[SGH(N2),X(F4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.319836 0.656080 -0.000000 2 7 0 -0.319836 -0.656080 -0.000000 3 9 0 0.319836 -1.231727 -1.087978 4 9 0 0.319836 -1.231727 1.087978 5 9 0 -0.319836 1.231727 -1.087978 6 9 0 -0.319836 1.231727 1.087978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2739113 3.6625012 2.2757858 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7790392139 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 2.04D-03 NBF= 26 19 19 26 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 19 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/485840/Gau-15903.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999975 -0.000000 0.000000 -0.007094 Ang= -0.81 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AU) (BG) (BG) (AG) (BU) (BG) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (AU) (AU) (AG) (BU) (BG) (AG) (BG) (BG) (AU) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) 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=10498613. 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) = -508.549860325 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0066 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 0.002729849 0.004604856 -0.019151131 2 7 -0.002729849 -0.004604856 0.019151131 3 9 0.000845868 0.001196102 0.001375259 4 9 0.000643424 0.001316115 0.001375259 5 9 -0.000643424 -0.001316115 -0.001375259 6 9 -0.000845868 -0.001196102 -0.001375259 ------------------------------------------------------------------- Cartesian Forces: Max 0.019151131 RMS 0.006695750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021996531 RMS 0.005868492 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 2 3 DE= -5.01D-03 DEPred=-4.60D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4821D-01 Trust test= 1.09D+00 RLast= 1.49D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30794 R2 0.00170 0.47083 R3 0.00170 0.00311 0.47083 R4 0.00170 0.00311 0.00311 0.47083 R5 0.00170 0.00311 0.00311 0.00311 0.47083 A1 0.04274 0.00933 0.00933 0.00933 0.00933 A2 0.04274 0.00933 0.00933 0.00933 0.00933 A3 -0.01932 -0.01102 -0.01102 -0.01102 -0.01102 A4 0.04274 0.00933 0.00933 0.00933 0.00933 A5 0.04274 0.00933 0.00933 0.00933 0.00933 A6 -0.01932 -0.01102 -0.01102 -0.01102 -0.01102 D1 -0.04910 -0.01866 -0.01866 -0.01866 -0.01866 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.04910 0.01866 0.01866 0.01866 0.01866 A1 A2 A3 A4 A5 A1 0.28476 A2 0.03476 0.28476 A3 -0.03490 -0.03490 0.25139 A4 0.03476 0.03476 -0.03490 0.28476 A5 0.03476 0.03476 -0.03490 0.03476 0.28476 A6 -0.03490 -0.03490 0.00139 -0.03490 -0.03490 D1 -0.06049 -0.06049 0.01685 -0.06049 -0.06049 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.06049 0.06049 -0.01685 0.06049 0.06049 A6 D1 D2 D3 D4 A6 0.25139 D1 0.01685 0.06265 D2 0.00000 0.00000 0.01474 D3 0.00000 -0.00000 -0.00000 0.01474 D4 -0.01685 -0.04791 -0.00000 0.00000 0.06265 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01474 0.12235 0.13748 0.25000 0.25000 Eigenvalues --- 0.25000 0.25961 0.44876 0.46771 0.46771 Eigenvalues --- 0.46771 0.54914 RFO step: Lambda=-9.39469161D-04 EMin= 1.47396184D-02 Quartic linear search produced a step of 0.43436. Iteration 1 RMS(Cart)= 0.02680062 RMS(Int)= 0.00034596 Iteration 2 RMS(Cart)= 0.00008575 RMS(Int)= 0.00033364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033364 ClnCor: largest displacement from symmetrization is 4.02D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75857 0.02200 0.04699 0.03338 0.08037 2.83895 R2 2.62138 0.00128 0.00270 0.00091 0.00361 2.62499 R3 2.62138 0.00128 0.00270 0.00091 0.00361 2.62499 R4 2.62138 0.00128 0.00270 0.00091 0.00361 2.62499 R5 2.62138 0.00128 0.00270 0.00091 0.00361 2.62499 A1 1.74259 0.00190 -0.01798 0.01475 -0.00337 1.73922 A2 1.74259 0.00190 -0.01798 0.01475 -0.00337 1.73922 A3 1.80318 -0.00206 -0.00720 -0.01218 -0.02002 1.78316 A4 1.74259 0.00190 -0.01798 0.01475 -0.00337 1.73922 A5 1.74259 0.00190 -0.01798 0.01475 -0.00337 1.73922 A6 1.80318 -0.00206 -0.00720 -0.01218 -0.02002 1.78316 D1 1.30017 0.00128 0.01698 0.00594 0.02230 1.32248 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D4 -1.30017 -0.00128 -0.01698 -0.00594 -0.02230 -1.32248 Item Value Threshold Converged? Maximum Force 0.021997 0.000450 NO RMS Force 0.005868 0.000300 NO Maximum Displacement 0.039671 0.001800 NO RMS Displacement 0.026797 0.001200 NO Predicted change in Energy=-9.062003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.066609 0.112359 -0.046481 2 7 0 -0.066609 -0.112359 1.432937 3 9 0 1.264761 0.014037 1.808474 4 9 0 -0.594654 1.116335 1.808474 5 9 0 0.594654 -1.116335 -0.422017 6 9 0 -1.264761 -0.014037 -0.422017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.502305 0.000000 3 F 2.210451 1.389082 0.000000 4 F 2.210451 1.389082 2.161593 0.000000 5 F 1.389082 2.210451 2.588798 3.372590 0.000000 6 F 1.389082 2.210451 3.372590 2.588798 2.161593 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2H[SGH(N2),X(F4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.327604 0.675948 0.000000 2 7 0 -0.327604 -0.675948 0.000000 3 9 0 0.327604 -1.252256 -1.080797 4 9 0 0.327604 -1.252256 1.080797 5 9 0 -0.327604 1.252256 -1.080797 6 9 0 -0.327604 1.252256 1.080797 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3213428 3.5309862 2.2392189 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7809132939 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 2.12D-03 NBF= 26 19 19 26 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 19 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/485840/Gau-15903.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000938 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) (AG) Virtual (AU) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AU) (BG) (BG) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AU) (AG) (AU) (BU) (BG) (AG) (BG) (BG) (AU) (AG) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) 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=10498613. 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) = -508.550900425 A.U. after 10 cycles NFock= 10 Conv=0.13D-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 -0.001585842 -0.002675084 -0.007149686 2 7 0.001585842 0.002675084 0.007149686 3 9 -0.000655231 -0.001822569 -0.000775516 4 9 -0.001284523 -0.001449512 -0.000775516 5 9 0.001284523 0.001449512 0.000775516 6 9 0.000655231 0.001822569 0.000775516 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149686 RMS 0.002778769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005638818 RMS 0.001979583 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 1 2 3 4 DE= -1.04D-03 DEPred=-9.06D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 8.4853D-01 2.7419D-01 Trust test= 1.15D+00 RLast= 9.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20731 R2 0.00703 0.47221 R3 0.00703 0.00449 0.47221 R4 0.00703 0.00449 0.00449 0.47221 R5 0.00703 0.00449 0.00449 0.00449 0.47221 A1 0.04696 0.00524 0.00524 0.00524 0.00524 A2 0.04696 0.00524 0.00524 0.00524 0.00524 A3 -0.00350 -0.01404 -0.01404 -0.01404 -0.01404 A4 0.04696 0.00524 0.00524 0.00524 0.00524 A5 0.04696 0.00524 0.00524 0.00524 0.00524 A6 -0.00350 -0.01404 -0.01404 -0.01404 -0.01404 D1 0.00194 -0.01180 -0.01180 -0.01180 -0.01180 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00194 0.01180 0.01180 0.01180 0.01180 A1 A2 A3 A4 A5 A1 0.26115 A2 0.01115 0.26115 A3 -0.04063 -0.04063 0.25031 A4 0.01115 0.01115 -0.04063 0.26115 A5 0.01115 0.01115 -0.04063 0.01115 0.26115 A6 -0.04063 -0.04063 0.00031 -0.04063 -0.04063 D1 -0.05356 -0.05356 0.01139 -0.05356 -0.05356 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.05356 0.05356 -0.01139 0.05356 0.05356 A6 D1 D2 D3 D4 A6 0.25031 D1 0.01139 0.08392 D2 0.00000 -0.00000 0.01474 D3 -0.00000 -0.00000 0.00000 0.01474 D4 -0.01139 -0.06918 0.00000 0.00000 0.08392 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01474 0.12305 0.15716 0.18458 0.25000 Eigenvalues --- 0.25000 0.25000 0.39816 0.46771 0.46771 Eigenvalues --- 0.46771 0.49902 RFO step: Lambda=-3.03075219D-04 EMin= 1.47396184D-02 Quartic linear search produced a step of 0.16402. Iteration 1 RMS(Cart)= 0.00927462 RMS(Int)= 0.00007856 Iteration 2 RMS(Cart)= 0.00005420 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83895 0.00564 0.01318 0.02136 0.03455 2.87349 R2 2.62499 -0.00100 0.00059 -0.00268 -0.00209 2.62290 R3 2.62499 -0.00100 0.00059 -0.00268 -0.00209 2.62290 R4 2.62499 -0.00100 0.00059 -0.00268 -0.00209 2.62290 R5 2.62499 -0.00100 0.00059 -0.00268 -0.00209 2.62290 A1 1.73922 -0.00020 -0.00055 -0.00475 -0.00531 1.73391 A2 1.73922 -0.00020 -0.00055 -0.00475 -0.00531 1.73391 A3 1.78316 0.00239 -0.00328 0.01820 0.01490 1.79807 A4 1.73922 -0.00020 -0.00055 -0.00475 -0.00531 1.73391 A5 1.73922 -0.00020 -0.00055 -0.00475 -0.00531 1.73391 A6 1.78316 0.00239 -0.00328 0.01820 0.01490 1.79807 D1 1.32248 -0.00239 0.00366 -0.01681 -0.01316 1.30932 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -1.32248 0.00239 -0.00366 0.01681 0.01316 -1.30932 Item Value Threshold Converged? Maximum Force 0.005639 0.000450 NO RMS Force 0.001980 0.000300 NO Maximum Displacement 0.018064 0.001800 NO RMS Displacement 0.009262 0.001200 NO Predicted change in Energy=-1.677362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.065787 0.110973 -0.056040 2 7 0 -0.065787 -0.110973 1.442496 3 9 0 1.268324 0.009047 1.806128 4 9 0 -0.600742 1.117066 1.806128 5 9 0 0.600742 -1.117066 -0.419672 6 9 0 -1.268324 -0.009047 -0.419672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.520586 0.000000 3 F 2.219043 1.387979 0.000000 4 F 2.219043 1.387979 2.172812 0.000000 5 F 1.387979 2.219043 2.582244 3.374773 0.000000 6 F 1.387979 2.219043 3.374773 2.582244 2.172812 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2H[SGH(N2),X(F4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.327671 0.686059 -0.000000 2 7 0 -0.327671 -0.686059 -0.000000 3 9 0 0.327671 -1.248850 -1.086406 4 9 0 0.327671 -1.248850 1.086406 5 9 0 -0.327671 1.248850 -1.086406 6 9 0 -0.327671 1.248850 1.086406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2667707 3.5373381 2.2332177 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.2789947263 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 2.16D-03 NBF= 26 19 19 26 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 19 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/485840/Gau-15903.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000652 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) (AG) Virtual (AU) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (AU) (BG) (BG) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (AU) (BU) (BG) (AG) (BG) (AU) (BG) (AG) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=10498613. 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) = -508.551050415 A.U. after 8 cycles NFock= 8 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 -0.001325434 -0.002235814 0.000007348 2 7 0.001325434 0.002235814 -0.000007348 3 9 -0.001437751 0.000173154 0.000485638 4 9 0.000841900 -0.001178268 0.000485638 5 9 -0.000841900 0.001178268 -0.000485638 6 9 0.001437751 -0.000173154 -0.000485638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235814 RMS 0.001126529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001883112 RMS 0.001229224 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 1 2 3 4 5 DE= -1.50D-04 DEPred=-1.68D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 8.4853D-01 1.3793D-01 Trust test= 8.94D-01 RLast= 4.60D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.16244 R2 0.03255 0.47399 R3 0.03255 0.00627 0.47399 R4 0.03255 0.00627 0.00627 0.47399 R5 0.03255 0.00627 0.00627 0.00627 0.47399 A1 0.01559 0.00323 0.00323 0.00323 0.00323 A2 0.01559 0.00323 0.00323 0.00323 0.00323 A3 -0.03493 -0.00546 -0.00546 -0.00546 -0.00546 A4 0.01559 0.00323 0.00323 0.00323 0.00323 A5 0.01559 0.00323 0.00323 0.00323 0.00323 A6 -0.03493 -0.00546 -0.00546 -0.00546 -0.00546 D1 -0.03645 -0.01410 -0.01410 -0.01410 -0.01410 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.03645 0.01410 0.01410 0.01410 0.01410 A1 A2 A3 A4 A5 A1 0.27848 A2 0.02848 0.27848 A3 -0.04515 -0.04515 0.22894 A4 0.02848 0.02848 -0.04515 0.27848 A5 0.02848 0.02848 -0.04515 0.02848 0.27848 A6 -0.04515 -0.04515 -0.02106 -0.04515 -0.04515 D1 -0.02607 -0.02607 -0.01626 -0.02607 -0.02607 D2 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.02607 0.02607 0.01626 0.02607 0.02607 A6 D1 D2 D3 D4 A6 0.22894 D1 -0.01626 0.06363 D2 -0.00000 -0.00000 0.01474 D3 0.00000 0.00000 0.00000 0.01474 D4 0.01626 -0.04889 0.00000 -0.00000 0.06363 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01474 0.12340 0.14285 0.18198 0.25000 Eigenvalues --- 0.25000 0.25000 0.41941 0.46771 0.46771 Eigenvalues --- 0.46771 0.51371 RFO step: Lambda=-5.11304095D-05 EMin= 1.47396184D-02 Quartic linear search produced a step of -0.10143. Iteration 1 RMS(Cart)= 0.00532416 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 ClnCor: largest displacement from symmetrization is 4.20D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87349 0.00071 -0.00350 0.00771 0.00420 2.87769 R2 2.62290 -0.00124 0.00021 -0.00313 -0.00292 2.61998 R3 2.62290 -0.00124 0.00021 -0.00313 -0.00292 2.61998 R4 2.62290 -0.00124 0.00021 -0.00313 -0.00292 2.61998 R5 2.62290 -0.00124 0.00021 -0.00313 -0.00292 2.61998 A1 1.73391 0.00188 0.00054 0.00379 0.00432 1.73824 A2 1.73391 0.00188 0.00054 0.00379 0.00432 1.73824 A3 1.79807 -0.00094 -0.00151 -0.00099 -0.00251 1.79555 A4 1.73391 0.00188 0.00054 0.00379 0.00432 1.73824 A5 1.73391 0.00188 0.00054 0.00379 0.00432 1.73824 A6 1.79807 -0.00094 -0.00151 -0.00099 -0.00251 1.79555 D1 1.30932 0.00016 0.00133 -0.00060 0.00073 1.31005 D2 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -1.30932 -0.00016 -0.00133 0.00060 -0.00073 -1.31005 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.007988 0.001800 NO RMS Displacement 0.005320 0.001200 NO Predicted change in Energy=-2.748553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.064563 0.108908 -0.057577 2 7 0 -0.064563 -0.108908 1.444033 3 9 0 1.267160 0.011584 1.810355 4 9 0 -0.597958 1.117263 1.810355 5 9 0 0.597958 -1.117263 -0.423899 6 9 0 -1.267160 -0.011584 -0.423899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.522810 0.000000 3 F 2.223709 1.386433 0.000000 4 F 2.223709 1.386433 2.168223 0.000000 5 F 1.386433 2.223709 2.591142 3.378640 0.000000 6 F 1.386433 2.223709 3.378640 2.591142 2.168223 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2H[SGH(N2),X(F4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.326584 0.687808 -0.000000 2 7 0 -0.326584 -0.687808 -0.000000 3 9 0 0.326584 -1.253733 -1.084112 4 9 0 0.326584 -1.253733 1.084112 5 9 0 -0.326584 1.253733 -1.084112 6 9 0 -0.326584 1.253733 1.084112 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2899860 3.5146568 2.2274473 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.1754907817 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 2.16D-03 NBF= 26 19 19 26 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 19 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/485840/Gau-15903.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000644 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) (AG) Virtual (AU) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (AU) (BG) (BG) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BG) (BG) (AU) (AG) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=10498613. 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) = -508.551079001 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 -0.000250554 -0.000422648 -0.000227081 2 7 0.000250554 0.000422648 0.000227081 3 9 -0.000552351 -0.000037664 -0.000239063 4 9 0.000232034 -0.000502663 -0.000239063 5 9 -0.000232034 0.000502663 0.000239063 6 9 0.000552351 0.000037664 0.000239063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552351 RMS 0.000336699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598115 RMS 0.000332625 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.86D-05 DEPred=-2.75D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5527D-02 Trust test= 1.04D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.17588 R2 0.04607 0.45643 R3 0.04607 -0.01128 0.45643 R4 0.04607 -0.01128 -0.01128 0.45643 R5 0.04607 -0.01128 -0.01128 -0.01128 0.45643 A1 0.04100 0.01850 0.01850 0.01850 0.01850 A2 0.04100 0.01850 0.01850 0.01850 0.01850 A3 -0.00805 -0.02399 -0.02399 -0.02399 -0.02399 A4 0.04100 0.01850 0.01850 0.01850 0.01850 A5 0.04100 0.01850 0.01850 0.01850 0.01850 A6 -0.00805 -0.02399 -0.02399 -0.02399 -0.02399 D1 -0.01250 -0.02966 -0.02966 -0.02966 -0.02966 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.01250 0.02966 0.02966 0.02966 0.02966 A1 A2 A3 A4 A5 A1 0.29842 A2 0.04842 0.29842 A3 -0.04933 -0.04933 0.19511 A4 0.04842 0.04842 -0.04933 0.29842 A5 0.04842 0.04842 -0.04933 0.04842 0.29842 A6 -0.04933 -0.04933 -0.05489 -0.04933 -0.04933 D1 -0.02226 -0.02226 -0.01800 -0.02226 -0.02226 D2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.02226 0.02226 0.01800 0.02226 0.02226 A6 D1 D2 D3 D4 A6 0.19511 D1 -0.01800 0.09186 D2 -0.00000 0.00000 0.01474 D3 0.00000 -0.00000 0.00000 0.01474 D4 0.01800 -0.07712 -0.00000 0.00000 0.09186 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01474 0.12296 0.13542 0.18170 0.25000 Eigenvalues --- 0.25000 0.25000 0.36697 0.46771 0.46771 Eigenvalues --- 0.46771 0.59415 RFO step: Lambda=-3.36748498D-06 EMin= 1.47396184D-02 Quartic linear search produced a step of 0.04392. Iteration 1 RMS(Cart)= 0.00071912 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 6.91D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87769 -0.00022 0.00018 0.00023 0.00041 2.87811 R2 2.61998 -0.00060 -0.00013 -0.00129 -0.00142 2.61856 R3 2.61998 -0.00060 -0.00013 -0.00129 -0.00142 2.61856 R4 2.61998 -0.00060 -0.00013 -0.00129 -0.00142 2.61856 R5 2.61998 -0.00060 -0.00013 -0.00129 -0.00142 2.61856 A1 1.73824 -0.00021 0.00019 -0.00037 -0.00018 1.73806 A2 1.73824 -0.00021 0.00019 -0.00037 -0.00018 1.73806 A3 1.79555 0.00005 -0.00011 0.00021 0.00009 1.79565 A4 1.73824 -0.00021 0.00019 -0.00037 -0.00018 1.73806 A5 1.73824 -0.00021 0.00019 -0.00037 -0.00018 1.73806 A6 1.79555 0.00005 -0.00011 0.00021 0.00009 1.79565 D1 1.31005 0.00004 0.00003 -0.00005 -0.00002 1.31003 D2 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -1.31005 -0.00004 -0.00003 0.00005 0.00002 -1.31003 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.001145 0.001800 YES RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.732903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.064531 0.108855 -0.057698 2 7 0 -0.064531 -0.108855 1.444155 3 9 0 1.266554 0.011635 1.809951 4 9 0 -0.597623 1.116755 1.809951 5 9 0 0.597623 -1.116755 -0.423494 6 9 0 -1.266554 -0.011635 -0.423494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.523029 0.000000 3 F 2.223156 1.385681 0.000000 4 F 2.223156 1.385681 2.167129 0.000000 5 F 1.385681 2.223156 2.590176 3.377197 0.000000 6 F 1.385681 2.223156 3.377197 2.590176 2.167129 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2H[SGH(N2),X(F4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.326515 0.687962 0.000000 2 7 0 -0.326515 -0.687962 0.000000 3 9 0 0.326515 -1.253252 -1.083564 4 9 0 0.326515 -1.253252 1.083564 5 9 0 -0.326515 1.253252 -1.083564 6 9 0 -0.326515 1.253252 1.083564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950184 3.5168703 2.2292157 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.2833188274 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 2.16D-03 NBF= 26 19 19 26 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 19 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/485840/Gau-15903.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000029 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) (AG) Virtual (AU) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (AU) (BG) (BG) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=10498613. 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) = -508.551080908 A.U. after 6 cycles NFock= 6 Conv=0.87D-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 -0.000079049 -0.000133345 0.000063834 2 7 0.000079049 0.000133345 -0.000063834 3 9 -0.000056562 -0.000037634 -0.000029022 4 9 -0.000005873 -0.000067684 -0.000029022 5 9 0.000005873 0.000067684 0.000029022 6 9 0.000056562 0.000037634 0.000029022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133345 RMS 0.000065845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121505 RMS 0.000052455 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.91D-06 DEPred=-1.73D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-03 DXNew= 8.4853D-01 8.6952D-03 Trust test= 1.10D+00 RLast= 2.90D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.16842 R2 0.02498 0.44357 R3 0.02498 -0.02415 0.44357 R4 0.02498 -0.02415 -0.02415 0.44357 R5 0.02498 -0.02415 -0.02415 -0.02415 0.44357 A1 0.03438 0.02263 0.02263 0.02263 0.02263 A2 0.03438 0.02263 0.02263 0.02263 0.02263 A3 -0.01217 0.00703 0.00703 0.00703 0.00703 A4 0.03438 0.02263 0.02263 0.02263 0.02263 A5 0.03438 0.02263 0.02263 0.02263 0.02263 A6 -0.01217 0.00703 0.00703 0.00703 0.00703 D1 -0.01490 -0.01549 -0.01549 -0.01549 -0.01549 D2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.01490 0.01549 0.01549 0.01549 0.01549 A1 A2 A3 A4 A5 A1 0.29853 A2 0.04853 0.29853 A3 -0.04339 -0.04339 0.19173 A4 0.04853 0.04853 -0.04339 0.29853 A5 0.04853 0.04853 -0.04339 0.04853 0.29853 A6 -0.04339 -0.04339 -0.05827 -0.04339 -0.04339 D1 -0.02047 -0.02047 -0.02732 -0.02047 -0.02047 D2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.02047 0.02047 0.02732 0.02047 0.02047 A6 D1 D2 D3 D4 A6 0.19173 D1 -0.02732 0.08288 D2 -0.00000 0.00000 0.01474 D3 -0.00000 -0.00000 0.00000 0.01474 D4 0.02732 -0.06814 -0.00000 0.00000 0.08288 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01474 0.12298 0.14751 0.17276 0.25000 Eigenvalues --- 0.25000 0.25000 0.34382 0.46771 0.46771 Eigenvalues --- 0.46771 0.55386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.95047851D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09613 -0.09613 Iteration 1 RMS(Cart)= 0.00025635 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87811 -0.00012 0.00004 -0.00075 -0.00071 2.87740 R2 2.61856 -0.00007 -0.00014 -0.00006 -0.00020 2.61836 R3 2.61856 -0.00007 -0.00014 -0.00006 -0.00020 2.61836 R4 2.61856 -0.00007 -0.00014 -0.00006 -0.00020 2.61836 R5 2.61856 -0.00007 -0.00014 -0.00006 -0.00020 2.61836 A1 1.73806 -0.00000 -0.00002 0.00012 0.00011 1.73816 A2 1.73806 -0.00000 -0.00002 0.00012 0.00011 1.73816 A3 1.79565 0.00005 0.00001 0.00027 0.00028 1.79593 A4 1.73806 -0.00000 -0.00002 0.00012 0.00011 1.73816 A5 1.73806 -0.00000 -0.00002 0.00012 0.00011 1.73816 A6 1.79565 0.00005 0.00001 0.00027 0.00028 1.79593 D1 1.31003 -0.00005 -0.00000 -0.00034 -0.00034 1.30969 D2 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -1.31003 0.00005 0.00000 0.00034 0.00034 -1.30969 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-9.752364D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3857 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3857 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3857 -DE/DX = -0.0001 ! ! R5 R(2,4) 1.3857 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 99.5833 -DE/DX = 0.0 ! ! A2 A(2,1,6) 99.5833 -DE/DX = 0.0 ! ! A3 A(5,1,6) 102.883 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.5833 -DE/DX = 0.0 ! ! A5 A(1,2,4) 99.5833 -DE/DX = 0.0 ! ! A6 A(3,2,4) 102.883 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 75.0591 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -75.0591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.064531 0.108855 -0.057698 2 7 0 -0.064531 -0.108855 1.444155 3 9 0 1.266554 0.011635 1.809951 4 9 0 -0.597623 1.116755 1.809951 5 9 0 0.597623 -1.116755 -0.423494 6 9 0 -1.266554 -0.011635 -0.423494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.523029 0.000000 3 F 2.223156 1.385681 0.000000 4 F 2.223156 1.385681 2.167129 0.000000 5 F 1.385681 2.223156 2.590176 3.377197 0.000000 6 F 1.385681 2.223156 3.377197 2.590176 2.167129 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2H[SGH(N2),X(F4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.326515 0.687962 0.000000 2 7 0 -0.326515 -0.687962 0.000000 3 9 0 0.326515 -1.253252 -1.083564 4 9 0 0.326515 -1.253252 1.083564 5 9 0 -0.326515 1.253252 -1.083564 6 9 0 -0.326515 1.253252 1.083564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950184 3.5168703 2.2292157 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) (AG) Virtual (AU) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (AU) (BG) (BG) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.77063 -24.77063 -24.77063 -24.77063 -14.58220 Alpha occ. eigenvalues -- -14.58210 -1.34796 -1.30845 -1.24483 -1.22972 Alpha occ. eigenvalues -- -0.92777 -0.76957 -0.62866 -0.62825 -0.58622 Alpha occ. eigenvalues -- -0.57881 -0.52335 -0.48157 -0.46681 -0.45784 Alpha occ. eigenvalues -- -0.44128 -0.43781 -0.42785 -0.38539 -0.32523 Alpha virt. eigenvalues -- -0.01570 -0.01178 0.03196 0.04464 0.05486 Alpha virt. eigenvalues -- 0.55774 0.58511 0.59276 0.61230 0.61978 Alpha virt. eigenvalues -- 0.66766 0.80304 0.95915 0.96853 1.01278 Alpha virt. eigenvalues -- 1.01867 1.08737 1.12773 1.13875 1.17142 Alpha virt. eigenvalues -- 1.26294 1.26639 1.31024 1.31846 1.32295 Alpha virt. eigenvalues -- 1.33941 1.37427 1.38229 1.49959 1.51139 Alpha virt. eigenvalues -- 1.61701 1.64287 1.70468 1.76955 1.79885 Alpha virt. eigenvalues -- 1.80989 1.81973 1.82080 1.83763 1.90441 Alpha virt. eigenvalues -- 1.91813 1.93233 2.00541 2.07230 2.07308 Alpha virt. eigenvalues -- 2.07325 2.13966 2.15696 2.21320 2.30834 Alpha virt. eigenvalues -- 2.50136 2.53500 2.59471 2.64753 2.71344 Alpha virt. eigenvalues -- 2.98974 3.02773 3.04663 3.06680 3.51069 Alpha virt. eigenvalues -- 3.83251 3.90813 4.32339 4.40498 4.82765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.492619 -0.012491 -0.020919 -0.020919 0.082024 0.082024 2 N -0.012491 6.492619 0.082024 0.082024 -0.020919 -0.020919 3 F -0.020919 0.082024 9.160282 -0.025561 0.002257 0.000748 4 F -0.020919 0.082024 -0.025561 9.160282 0.000748 0.002257 5 F 0.082024 -0.020919 0.002257 0.000748 9.160282 -0.025561 6 F 0.082024 -0.020919 0.000748 0.002257 -0.025561 9.160282 Mulliken charges: 1 1 N 0.397662 2 N 0.397662 3 F -0.198831 4 F -0.198831 5 F -0.198831 6 F -0.198831 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.397662 2 N 0.397662 3 F -0.198831 4 F -0.198831 5 F -0.198831 6 F -0.198831 Electronic spatial extent (au): = 462.6774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2204 YY= -29.9921 ZZ= -30.0642 XY= -0.1175 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1282 YY= 0.1002 ZZ= 0.0280 XY= -0.1175 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.9972 YYYY= -220.5237 ZZZZ= -144.6609 XXXY= 13.7134 XXXZ= 0.0000 YYYX= 15.4585 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -43.2999 XXZZ= -29.8354 YYZZ= -61.7916 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 4.1095 N-N= 2.712833188274D+02 E-N=-1.749773925239D+03 KE= 5.051219544580D+02 Symmetry AG KE= 1.531451303825D+02 Symmetry BG KE= 1.020044940895D+02 Symmetry AU KE= 1.009514186447D+02 Symmetry BU KE= 1.490209113412D+02 B after Tr= 0.002682 0.004523 0.000011 Rot= 0.999998 -0.001726 0.001023 0.000000 Ang= -0.23 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=1.52302885 B2=1.38568134 B3=1.38568134 B4=1.38568134 B5=1.38568134 A1=99.58328344 A2=99.58328344 A3=99.58328344 A4=99.58328344 D1=104.9409229 D2=75.0590771 D3=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\F4N2\CESCHWARZ\16-Jun-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\N2F4\\0,1\N,0.0645312 21,0.1088547283,-0.0576983274\N,-0.0645312209,-0.1088547209,1.44415465 04\F,1.2665541972,0.0116345092,1.8099506817\F,-0.597622612,1.116755173 6,1.8099506817\F,0.5976226121,-1.1167551663,-0.4234943587\F,-1.2665541 971,-0.0116345018,-0.4234943587\\Version=ES64L-G16RevC.01\State=1-AG\H F=-508.5510809\RMSD=8.690e-09\RMSF=6.585e-05\Dipole=0.,0.,0.\Quadrupol e=0.0058363,-0.0218505,0.0160142,-0.0253071,0.0606421,0.1022944\PG=C02 H [SGH(N2),X(F4)]\\@ The archive entry for this job was punched. WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 41.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:07:43 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-13362/485840/Gau-15903.chk" ---- N2F4 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.064531221,0.1088547283,-0.0576983274 N,0,-0.0645312209,-0.1088547209,1.4441546504 F,0,1.2665541972,0.0116345092,1.8099506817 F,0,-0.597622612,1.1167551736,1.8099506817 F,0,0.5976226121,-1.1167551663,-0.4234943587 F,0,-1.2665541971,-0.0116345018,-0.4234943587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3857 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3857 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3857 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3857 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 99.5833 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 99.5833 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 102.883 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.5833 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 99.5833 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 102.883 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 75.0591 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -75.0591 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 0.064531 0.108855 -0.057698 2 7 0 -0.064531 -0.108855 1.444155 3 9 0 1.266554 0.011635 1.809951 4 9 0 -0.597623 1.116755 1.809951 5 9 0 0.597623 -1.116755 -0.423494 6 9 0 -1.266554 -0.011635 -0.423494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.523029 0.000000 3 F 2.223156 1.385681 0.000000 4 F 2.223156 1.385681 2.167129 0.000000 5 F 1.385681 2.223156 2.590176 3.377197 0.000000 6 F 1.385681 2.223156 3.377197 2.590176 2.167129 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2H[SGH(N2),X(F4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.326515 0.687962 -0.000000 2 7 0 -0.326515 -0.687962 -0.000000 3 9 0 0.326515 -1.253252 -1.083564 4 9 0 0.326515 -1.253252 1.083564 5 9 0 -0.326515 1.253252 -1.083564 6 9 0 -0.326515 1.253252 1.083564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950184 3.5168703 2.2292157 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.2833188274 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 2.16D-03 NBF= 26 19 19 26 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 19 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/485840/Gau-15903.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 (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) (AG) Virtual (AU) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (AU) (BG) (BG) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=10498613. 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) = -508.551080908 A.U. after 1 cycles NFock= 1 Conv=0.18D-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=10501370. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.81D-14 1.11D-08 XBig12= 2.20D+01 2.43D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.81D-14 1.11D-08 XBig12= 5.37D+00 7.77D-01. 9 vectors produced by pass 2 Test12= 1.81D-14 1.11D-08 XBig12= 3.84D-01 2.49D-01. 9 vectors produced by pass 3 Test12= 1.81D-14 1.11D-08 XBig12= 1.52D-02 4.73D-02. 9 vectors produced by pass 4 Test12= 1.81D-14 1.11D-08 XBig12= 4.04D-04 5.86D-03. 9 vectors produced by pass 5 Test12= 1.81D-14 1.11D-08 XBig12= 4.09D-06 5.34D-04. 9 vectors produced by pass 6 Test12= 1.81D-14 1.11D-08 XBig12= 3.56D-08 4.55D-05. 6 vectors produced by pass 7 Test12= 1.81D-14 1.11D-08 XBig12= 1.74D-10 3.42D-06. 3 vectors produced by pass 8 Test12= 1.81D-14 1.11D-08 XBig12= 4.70D-13 1.98D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 72 with 9 vectors. Isotropic polarizability for W= 0.000000 22.98 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 (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) (AG) Virtual (AU) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (AU) (BG) (BG) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.77063 -24.77063 -24.77063 -24.77063 -14.58220 Alpha occ. eigenvalues -- -14.58210 -1.34796 -1.30845 -1.24483 -1.22972 Alpha occ. eigenvalues -- -0.92777 -0.76957 -0.62866 -0.62825 -0.58622 Alpha occ. eigenvalues -- -0.57881 -0.52335 -0.48157 -0.46681 -0.45784 Alpha occ. eigenvalues -- -0.44128 -0.43781 -0.42785 -0.38539 -0.32523 Alpha virt. eigenvalues -- -0.01570 -0.01178 0.03196 0.04464 0.05486 Alpha virt. eigenvalues -- 0.55774 0.58511 0.59276 0.61230 0.61978 Alpha virt. eigenvalues -- 0.66766 0.80304 0.95915 0.96853 1.01278 Alpha virt. eigenvalues -- 1.01867 1.08737 1.12773 1.13875 1.17142 Alpha virt. eigenvalues -- 1.26294 1.26639 1.31024 1.31846 1.32295 Alpha virt. eigenvalues -- 1.33941 1.37427 1.38229 1.49959 1.51139 Alpha virt. eigenvalues -- 1.61701 1.64287 1.70468 1.76955 1.79885 Alpha virt. eigenvalues -- 1.80989 1.81973 1.82080 1.83763 1.90441 Alpha virt. eigenvalues -- 1.91813 1.93233 2.00541 2.07230 2.07308 Alpha virt. eigenvalues -- 2.07325 2.13966 2.15696 2.21320 2.30834 Alpha virt. eigenvalues -- 2.50136 2.53500 2.59471 2.64753 2.71344 Alpha virt. eigenvalues -- 2.98974 3.02773 3.04663 3.06680 3.51069 Alpha virt. eigenvalues -- 3.83251 3.90813 4.32339 4.40498 4.82765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.492619 -0.012491 -0.020919 -0.020919 0.082024 0.082024 2 N -0.012491 6.492619 0.082024 0.082024 -0.020919 -0.020919 3 F -0.020919 0.082024 9.160282 -0.025561 0.002257 0.000748 4 F -0.020919 0.082024 -0.025561 9.160282 0.000748 0.002257 5 F 0.082024 -0.020919 0.002257 0.000748 9.160282 -0.025561 6 F 0.082024 -0.020919 0.000748 0.002257 -0.025561 9.160282 Mulliken charges: 1 1 N 0.397662 2 N 0.397662 3 F -0.198831 4 F -0.198831 5 F -0.198831 6 F -0.198831 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.397662 2 N 0.397662 3 F -0.198831 4 F -0.198831 5 F -0.198831 6 F -0.198831 APT charges: 1 1 N 0.699516 2 N 0.699516 3 F -0.349758 4 F -0.349758 5 F -0.349758 6 F -0.349758 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.699516 2 N 0.699516 3 F -0.349758 4 F -0.349758 5 F -0.349758 6 F -0.349758 Electronic spatial extent (au): = 462.6774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2204 YY= -29.9921 ZZ= -30.0642 XY= -0.1175 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1282 YY= 0.1002 ZZ= 0.0280 XY= -0.1175 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.9972 YYYY= -220.5237 ZZZZ= -144.6609 XXXY= 13.7134 XXXZ= -0.0000 YYYX= 15.4586 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -43.2999 XXZZ= -29.8354 YYZZ= -61.7916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.1095 N-N= 2.712833188274D+02 E-N=-1.749773925328D+03 KE= 5.051219548320D+02 Symmetry AG KE= 1.531451304488D+02 Symmetry BG KE= 1.020044942181D+02 Symmetry AU KE= 1.009514187713D+02 Symmetry BU KE= 1.490209113938D+02 Exact polarizability: 14.686 -2.051 27.247 -0.000 0.000 27.004 Approx polarizability: 22.594 -3.006 39.146 0.000 -0.000 47.737 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 --- -4.6325 0.0007 0.0012 0.0014 1.9665 5.7422 Low frequencies --- 105.2280 241.5328 352.0138 Diagonal vibrational polarizability: 1.6369964 3.0262493 8.4809823 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 AU AU AG Frequencies -- 105.2280 241.5328 352.0138 Red. masses -- 18.4435 18.8328 18.4274 Frc consts -- 0.1203 0.6473 1.3453 IR Inten -- 0.0132 1.6454 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.24 -0.00 -0.00 0.13 0.02 -0.24 -0.00 2 7 -0.00 -0.00 -0.24 0.00 0.00 0.13 -0.02 0.24 -0.00 3 9 0.45 -0.12 0.09 0.16 0.46 -0.05 -0.09 0.43 -0.16 4 9 -0.45 0.12 0.09 -0.16 -0.46 -0.05 -0.09 0.43 0.16 5 9 -0.45 0.12 0.09 -0.16 -0.46 -0.05 0.09 -0.43 -0.16 6 9 0.45 -0.12 0.09 0.16 0.46 -0.05 0.09 -0.43 0.16 4 5 6 BU BG BU Frequencies -- 463.8624 500.1314 530.5272 Red. masses -- 15.2362 18.2894 18.0163 Frc consts -- 1.9315 2.6954 2.9877 IR Inten -- 5.7485 0.0000 2.9164 Atom AN X Y Z X Y Z X Y Z 1 7 0.38 0.48 -0.00 -0.00 -0.00 -0.27 -0.31 0.06 0.00 2 7 0.38 0.48 0.00 -0.00 -0.00 0.27 -0.31 0.06 -0.00 3 9 -0.14 -0.18 0.10 -0.05 0.37 0.27 0.11 -0.02 0.43 4 9 -0.14 -0.18 -0.10 0.05 -0.37 0.27 0.11 -0.02 -0.43 5 9 -0.14 -0.18 -0.10 -0.05 0.37 -0.27 0.11 -0.02 -0.43 6 9 -0.14 -0.18 0.10 0.05 -0.37 -0.27 0.11 -0.02 0.43 7 8 9 AG AG BG Frequencies -- 599.3411 886.2169 953.8461 Red. masses -- 17.7716 14.6798 14.8428 Frc consts -- 3.7612 6.7928 7.9565 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 -0.32 -0.00 0.28 0.59 -0.00 0.00 0.00 0.64 2 7 -0.13 0.32 -0.00 -0.28 -0.59 -0.00 0.00 0.00 -0.64 3 9 0.03 0.09 0.42 -0.04 0.15 0.10 -0.12 0.04 0.16 4 9 0.03 0.09 -0.42 -0.04 0.15 -0.10 0.12 -0.04 0.16 5 9 -0.03 -0.09 0.42 0.04 -0.15 0.10 -0.12 0.04 -0.16 6 9 -0.03 -0.09 -0.42 0.04 -0.15 -0.10 0.12 -0.04 -0.16 10 11 12 AU BU AG Frequencies -- 980.2198 1043.2655 1075.6141 Red. masses -- 15.5497 15.5738 14.8548 Frc consts -- 8.8028 9.9870 10.1258 IR Inten -- 274.5544 148.2457 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.59 0.42 -0.41 -0.00 0.62 -0.17 0.00 2 7 0.00 -0.00 0.59 0.42 -0.41 0.00 -0.62 0.17 0.00 3 9 0.12 -0.13 -0.22 -0.15 0.15 0.18 0.16 -0.06 -0.12 4 9 -0.12 0.13 -0.22 -0.15 0.15 -0.18 0.16 -0.06 0.12 5 9 -0.12 0.13 -0.22 -0.15 0.15 -0.18 -0.16 0.06 -0.12 6 9 0.12 -0.13 -0.22 -0.15 0.15 0.18 -0.16 0.06 0.12 ------------------- - 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 -- 340.837573 513.166839 809.585723 X -0.192585 -0.000000 0.981280 Y 0.981280 0.000000 0.192585 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25412 0.16878 0.10699 Rotational constants (GHZ): 5.29502 3.51687 2.22922 Zero-point vibrational energy 46246.4 (Joules/Mol) 11.05316 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 151.40 347.51 506.47 667.39 719.58 (Kelvin) 763.31 862.32 1275.07 1372.37 1410.32 1501.03 1547.57 Zero-point correction= 0.017614 (Hartree/Particle) Thermal correction to Energy= 0.023067 Thermal correction to Enthalpy= 0.024012 Thermal correction to Gibbs Free Energy= -0.011229 Sum of electronic and zero-point Energies= -508.533467 Sum of electronic and thermal Energies= -508.528014 Sum of electronic and thermal Enthalpies= -508.527069 Sum of electronic and thermal Free Energies= -508.562310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.475 18.033 74.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.835 Rotational 0.889 2.981 25.074 Vibrational 12.698 12.071 9.262 Vibration 1 0.605 1.945 3.355 Vibration 2 0.658 1.777 1.792 Vibration 3 0.729 1.571 1.157 Vibration 4 0.821 1.330 0.755 Vibration 5 0.856 1.250 0.658 Vibration 6 0.885 1.182 0.586 Vibration 7 0.957 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.146284D+06 5.165196 11.893303 Total V=0 0.185021D+14 13.267220 30.548904 Vib (Bot) 0.521007D-07 -7.283156 -16.770087 Vib (Bot) 1 0.194829D+01 0.289654 0.666952 Vib (Bot) 2 0.811249D+00 -0.090846 -0.209180 Vib (Bot) 3 0.523439D+00 -0.281134 -0.647335 Vib (Bot) 4 0.365504D+00 -0.437108 -1.006479 Vib (Bot) 5 0.328581D+00 -0.483358 -1.112972 Vib (Bot) 6 0.301304D+00 -0.520995 -1.199634 Vib (Bot) 7 0.249308D+00 -0.603263 -1.389065 Vib (V=0) 0.658973D+01 0.818868 1.885513 Vib (V=0) 1 0.251143D+01 0.399920 0.920851 Vib (V=0) 2 0.145296D+01 0.162252 0.373600 Vib (V=0) 3 0.122387D+01 0.087735 0.202018 Vib (V=0) 4 0.111935D+01 0.048965 0.112747 Vib (V=0) 5 0.109830D+01 0.040722 0.093765 Vib (V=0) 6 0.108377D+01 0.034936 0.080443 Vib (V=0) 7 0.105871D+01 0.024776 0.057049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.416872D+08 7.620002 17.545704 Rotational 0.673519D+05 4.828350 11.117687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000079055 -0.000133354 0.000063828 2 7 0.000079055 0.000133354 -0.000063828 3 9 -0.000056586 -0.000037633 -0.000029029 4 9 -0.000005860 -0.000067704 -0.000029029 5 9 0.000005860 0.000067704 0.000029029 6 9 0.000056586 0.000037633 0.000029029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133354 RMS 0.000065852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121514 RMS 0.000052464 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 0.15610 R2 0.02475 0.30872 R3 0.02475 0.05566 0.30872 R4 0.02475 0.00879 -0.00087 0.30872 R5 0.02475 -0.00087 0.00879 0.05566 0.30872 A1 0.03069 0.06702 -0.00910 0.00168 0.02698 A2 0.03069 -0.00910 0.06702 0.02698 0.00168 A3 -0.00603 0.01361 0.01361 -0.00202 -0.00202 A4 0.03069 0.00168 0.02698 0.06702 -0.00910 A5 0.03069 0.02698 0.00168 -0.00910 0.06702 A6 -0.00603 -0.00202 -0.00202 0.01361 0.01361 D1 -0.00723 -0.01501 -0.01604 -0.01501 -0.01604 D2 -0.00000 -0.01081 -0.01184 0.01184 0.01081 D3 -0.00000 0.01184 0.01081 -0.01081 -0.01184 D4 0.00723 0.01604 0.01501 0.01604 0.01501 A1 A2 A3 A4 A5 A1 0.35641 A2 0.02080 0.35641 A3 -0.04859 -0.04859 0.11022 A4 0.02153 0.08090 -0.01476 0.35641 A5 0.08090 0.02153 -0.01476 0.02080 0.35641 A6 -0.01476 -0.01476 0.00457 -0.04859 -0.04859 D1 -0.01643 -0.02326 -0.04564 -0.01643 -0.02326 D2 -0.00924 -0.01606 -0.04738 0.01606 0.00924 D3 0.01606 0.00924 0.04738 -0.00924 -0.01606 D4 0.02326 0.01643 0.04564 0.02326 0.01643 A6 D1 D2 D3 D4 A6 0.11022 D1 -0.04564 0.05877 D2 0.04738 0.00269 0.05742 D3 -0.04738 0.00269 -0.05204 0.05742 D4 0.04564 -0.05339 0.00269 0.00269 0.05877 ITU= 0 Eigenvalues --- 0.01007 0.13957 0.18811 0.19109 0.19258 Eigenvalues --- 0.21849 0.28100 0.32119 0.34523 0.37427 Eigenvalues --- 0.44581 0.56207 Angle between quadratic step and forces= 22.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026424 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.16D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87811 -0.00012 0.00000 -0.00073 -0.00073 2.87737 R2 2.61856 -0.00007 0.00000 -0.00018 -0.00018 2.61838 R3 2.61856 -0.00007 0.00000 -0.00018 -0.00018 2.61838 R4 2.61856 -0.00007 0.00000 -0.00018 -0.00018 2.61838 R5 2.61856 -0.00007 0.00000 -0.00018 -0.00018 2.61838 A1 1.73806 -0.00000 0.00000 0.00008 0.00008 1.73814 A2 1.73806 -0.00000 0.00000 0.00008 0.00008 1.73814 A3 1.79565 0.00005 0.00000 0.00026 0.00026 1.79590 A4 1.73806 -0.00000 0.00000 0.00008 0.00008 1.73814 A5 1.73806 -0.00000 0.00000 0.00008 0.00008 1.73814 A6 1.79565 0.00005 0.00000 0.00026 0.00026 1.79590 D1 1.31003 -0.00005 0.00000 -0.00030 -0.00030 1.30973 D2 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D4 -1.31003 0.00005 0.00000 0.00030 0.00030 -1.30973 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-9.412149D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3857 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3857 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3857 -DE/DX = -0.0001 ! ! R5 R(2,4) 1.3857 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 99.5833 -DE/DX = 0.0 ! ! A2 A(2,1,6) 99.5833 -DE/DX = 0.0 ! ! A3 A(5,1,6) 102.883 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.5833 -DE/DX = 0.0 ! ! A5 A(1,2,4) 99.5833 -DE/DX = 0.0 ! ! A6 A(3,2,4) 102.883 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 75.0591 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -75.0591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+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 0.229789D+02 0.340513D+01 0.378872D+01 aniso 0.129382D+02 0.191724D+01 0.213322D+01 xx 0.243232D+02 0.360432D+01 0.401035D+01 yx -0.452138D+01 -0.670000D+00 -0.745476D+00 yy 0.193766D+02 0.287132D+01 0.319477D+01 zx 0.257079D+01 0.380951D+00 0.423866D+00 zy 0.433654D+01 0.642609D+00 0.714999D+00 zz 0.252371D+02 0.373975D+01 0.416103D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\F4N2\CESCHWARZ\16-Jun-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\N2F4\\0,1\N,0.064531221,0.1088547283,-0.0576983274\N,-0.0645312209, -0.1088547209,1.4441546504\F,1.2665541972,0.0116345092,1.8099506817\F, -0.597622612,1.1167551736,1.8099506817\F,0.5976226121,-1.1167551663,-0 .4234943587\F,-1.2665541971,-0.0116345018,-0.4234943587\\Version=ES64L -G16RevC.01\State=1-AG\HF=-508.5510809\RMSD=1.752e-09\RMSF=6.585e-05\Z eroPoint=0.0176143\Thermal=0.0230674\ETot=-508.5280135\HTot=-508.52706 93\GTot=-508.5623104\Dipole=0.,0.,0.\DipoleDeriv=0.9836749,-0.2323953, 0.2393585,-0.2323953,0.7294266,0.4037627,0.0728399,0.1228703,0.3854457 ,0.9836749,-0.2323953,0.2393585,-0.2323953,0.7294266,0.4037627,0.07283 99,0.1228703,0.3854457,-0.7346402,0.1063971,-0.3203965,-0.1396363,-0.1 219105,-0.0828922,-0.1529214,0.0076292,-0.1927229,-0.2490346,0.1259982 ,0.081038,0.3720316,-0.6075161,-0.3208705,0.0800815,-0.1304995,-0.1927 229,-0.2490347,0.1259982,0.081038,0.3720316,-0.6075161,-0.3208705,0.08 00815,-0.1304995,-0.1927229,-0.7346402,0.1063971,-0.3203965,-0.1396364 ,-0.1219105,-0.0828922,-0.1529214,0.0076292,-0.1927229\Polar=24.323152 ,-4.5213847,19.3766035,2.5707874,4.3365421,25.237067\Quadrupole=0.0058 359,-0.0218505,0.0160146,-0.0253067,0.0606419,0.102294\PG=C02H [SGH(N2 ),X(F4)]\NImag=0\\0.36850341,0.02224520,0.39284042,0.02036671,0.034355 66,0.25517953,-0.05320079,-0.02647778,0.04067696,0.36850341,-0.0264777 8,-0.08216838,0.06861608,0.02224520,0.39284042,0.04067696,0.06861608,- 0.10609646,0.02036671,0.03435566,0.25517953,-0.02677750,0.00708470,-0. 01516819,-0.22006032,-0.04588979,-0.06489550,0.28179105,0.00670948,0.0 0377086,0.00148153,-0.06124489,-0.06992036,-0.02359802,0.00006702,0.05 605822,-0.05525454,-0.01126399,-0.00327931,-0.02682558,-0.00965711,-0. 07126222,0.08211877,0.01195108,0.08709841,-0.00907259,0.01639436,0.008 57911,-0.05939221,0.02664330,0.01044090,-0.04399753,0.05333917,0.00627 993,0.10799074,0.01676958,-0.01393405,-0.01259634,0.04199840,-0.230588 48,-0.06825892,0.04332885,0.00888152,0.00920353,-0.09500470,0.22985853 ,0.01663500,-0.05388153,-0.00327931,0.00440145,-0.02816911,-0.07126222 ,0.00506064,0.00992635,0.00948752,-0.02892457,0.07777976,0.08709841,-0 .05939221,0.02664330,0.01044090,-0.00907259,0.01639436,0.00857911,0.00 432296,-0.00132419,-0.00074731,0.00014863,-0.00004795,0.00437193,0.107 99074,0.04199840,-0.23058848,-0.06825892,0.01676958,-0.01393405,-0.012 59634,-0.00704418,-0.00025468,-0.00216922,-0.00004795,0.00603716,-0.00 395881,-0.09500470,0.22985853,0.00440145,-0.02816911,-0.07126222,0.016 63500,-0.05388153,-0.00327931,-0.00154446,-0.00169665,-0.00528489,0.00 437193,-0.00395881,-0.01675951,-0.02892457,0.07777976,0.08709841,-0.22 006032,-0.04588979,-0.06489550,-0.02677750,0.00708470,-0.01516819,0.00 472134,0.00245340,-0.00557127,0.00432296,-0.00704418,-0.00154446,-0.04 399753,0.04332885,0.00506064,0.28179105,-0.06124489,-0.06992036,-0.023 59802,0.00670948,0.00377086,0.00148153,0.00245340,0.00146445,0.0019357 1,-0.00132419,-0.00025468,-0.00169665,0.05333917,0.00888152,0.00992635 ,0.00006702,0.05605822,-0.02682558,-0.00965711,-0.07126222,-0.05525454 ,-0.01126399,-0.00327931,-0.00557127,0.00193571,-0.01675951,-0.0007473 1,-0.00216922,-0.00528489,0.00627993,0.00920353,0.00948752,0.08211877, 0.01195108,0.08709841\\0.00007905,0.00013335,-0.00006383,-0.00007905,- 0.00013335,0.00006383,0.00005659,0.00003763,0.00002903,0.00000586,0.00 006770,0.00002903,-0.00000586,-0.00006770,-0.00002903,-0.00005659,-0.0 0003763,-0.00002903\\\@ The archive entry for this job was punched. OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 42.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:08:26 2020.