Entering Link 1 = C:\G09W\l1.exe PID= 3516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 02-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module 2\MINIPROJECT\6-31+G(d)\631_OP_ F_ja2209.chk --------------------------------------- # opt b3lyp/6-31+g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.10146 N 0. 0. -1.13055 N 0. 0. 1.33346 F 0. -1.19894 -1.57881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.232 estimate D2E/DX2 ! ! R2 R(1,3) 1.232 estimate D2E/DX2 ! ! R3 R(2,4) 1.28 estimate D2E/DX2 ! ! A1 A(1,2,4) 110.5 estimate D2E/DX2 ! ! A2 L(2,1,3,4,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,1,3,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 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 0.101455 2 7 0 0.000000 0.000000 -1.130545 3 7 0 0.000000 0.000000 1.333455 4 9 0 0.000000 -1.198940 -1.578810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.232000 0.000000 3 N 1.232000 2.464000 0.000000 4 F 2.064158 1.280000 3.149404 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.359682 0.504080 0.000000 2 7 0 -0.359682 -0.727920 0.000000 3 7 0 -0.359682 1.736080 0.000000 4 9 0 0.839258 -1.176186 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 56.4549462 5.6595876 5.1439123 Standard basis: 6-31+G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.3990099056 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 56 20 NBsUse= 76 1.00D-06 NBFU= 56 20 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5245048. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -263.921241735 A.U. after 16 cycles Convg = 0.7336D-08 -V/T = 2.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.79393 -14.54747 -14.50356 -14.47769 -1.35716 Alpha occ. eigenvalues -- -1.13326 -0.97915 -0.68742 -0.57753 -0.57731 Alpha occ. eigenvalues -- -0.50906 -0.47830 -0.45824 -0.36955 -0.29074 Alpha virt. eigenvalues -- -0.13016 -0.04830 0.01666 0.05851 0.07625 Alpha virt. eigenvalues -- 0.08358 0.10339 0.12182 0.13845 0.15522 Alpha virt. eigenvalues -- 0.18165 0.19076 0.20643 0.21132 0.23003 Alpha virt. eigenvalues -- 0.25114 0.30165 0.34181 0.36699 0.39816 Alpha virt. eigenvalues -- 0.58176 0.78291 0.79760 0.80085 0.83010 Alpha virt. eigenvalues -- 0.85043 0.87245 0.90066 0.91900 1.00991 Alpha virt. eigenvalues -- 1.17023 1.26944 1.28805 1.33790 1.35640 Alpha virt. eigenvalues -- 1.44024 1.46956 1.47473 1.52221 1.57701 Alpha virt. eigenvalues -- 1.60933 1.76561 1.76660 1.85016 1.86946 Alpha virt. eigenvalues -- 1.94656 2.02237 2.04212 2.26206 2.32270 Alpha virt. eigenvalues -- 2.41658 2.49017 2.69159 2.79806 2.87129 Alpha virt. eigenvalues -- 3.12771 3.17495 3.64989 3.88305 4.25009 Alpha virt. eigenvalues -- 5.60745 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.191689 -0.148901 0.105700 -0.066514 2 N -0.148901 8.861663 -1.277805 -0.054320 3 N 0.105700 -1.277805 8.633089 0.001628 4 F -0.066514 -0.054320 0.001628 9.193983 Mulliken atomic charges: 1 1 N 0.918026 2 N -0.380637 3 N -0.462611 4 F -0.074778 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.918026 2 N -0.380637 3 N -0.462611 4 F -0.074778 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 221.5849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= 0.0684 Z= 0.0000 Tot= 0.1581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2422 YY= -24.5890 ZZ= -21.2111 XY= -0.0846 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1053 YY= -2.2416 ZZ= 1.1364 XY= -0.0846 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2033 YYY= -13.1958 ZZZ= 0.0000 XYY= 3.4763 XXY= -0.9814 XXZ= 0.0000 XZZ= 2.1552 YZZ= -3.3703 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.6223 YYYY= -199.4624 ZZZZ= -18.0480 XXXY= 21.1349 XXXZ= 0.0000 YYYX= 25.1192 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.1212 XXZZ= -11.7496 YYZZ= -36.1747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.7746 N-N= 1.053990099056D+02 E-N=-8.308461974720D+02 KE= 2.616589075766D+02 Symmetry A' KE= 2.480266846020D+02 Symmetry A" KE= 1.363222297457D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.009639962 0.154746299 2 7 0.000000000 0.110284675 0.022271577 3 7 0.000000000 0.005438785 -0.136077218 4 9 0.000000000 -0.106083498 -0.040940658 ------------------------------------------------------------------- Cartesian Forces: Max 0.154746299 RMS 0.075373799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.136077560 RMS 0.072987502 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.90258 R2 0.00000 0.90258 R3 0.00000 0.00000 0.73068 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.03517 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 0 Eigenvalues --- 0.03517 0.03517 0.25000 0.73068 0.90258 Eigenvalues --- 0.90258 RFO step: Lambda=-3.90238165D-02 EMin= 3.51712281D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10859160 RMS(Int)= 0.00699367 Iteration 2 RMS(Cart)= 0.00648390 RMS(Int)= 0.00000970 Iteration 3 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.91D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32814 0.01867 0.00000 0.01983 0.01983 2.34797 R2 2.32814 -0.13608 0.00000 -0.14452 -0.14452 2.18363 R3 2.41885 0.11370 0.00000 0.14772 0.14772 2.56657 A1 1.92859 0.00289 0.00000 0.01000 0.01000 1.93859 A2 3.14159 0.01267 0.00000 0.17072 0.17072 3.31231 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.136078 0.000450 NO RMS Force 0.072988 0.000300 NO Maximum Displacement 0.137081 0.001800 NO RMS Displacement 0.107825 0.001200 NO Predicted change in Energy=-2.092353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.061461 0.156024 2 7 0 0.000000 0.016961 -1.083990 3 7 0 0.000000 0.062590 1.304871 4 9 0 0.000000 -1.217030 -1.651351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.242492 0.000000 3 N 1.155525 2.389297 0.000000 4 F 2.145214 1.358172 3.221285 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.638100 0.000000 2 7 0 0.651126 -0.420116 0.000000 3 7 0 -0.429548 1.710819 0.000000 4 9 0 -0.172338 -1.500180 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 62.6133606 5.4405072 5.0055706 Standard basis: 6-31+G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5976742149 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 56 20 NBsUse= 76 1.00D-06 NBFU= 56 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5245048. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -263.946305672 A.U. after 16 cycles Convg = 0.4950D-08 -V/T = 2.0085 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 0.000000000 -0.007515240 0.038471264 2 7 0.000000000 0.047346245 -0.002871691 3 7 0.000000000 -0.002009050 -0.026257135 4 9 0.000000000 -0.037821955 -0.009342437 ------------------------------------------------------------------- Cartesian Forces: Max 0.047346245 RMS 0.022356366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038262977 RMS 0.021115687 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.51D-02 DEPred=-2.09D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 2.69D-01 DXNew= 5.0454D-01 8.0692D-01 Trust test= 1.20D+00 RLast= 2.69D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.89492 R2 0.04240 0.84517 R3 -0.03818 0.10534 0.60376 A1 0.00312 -0.07234 0.04846 0.26587 A2 -0.00078 -0.01929 0.01023 0.00766 0.03824 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.03738 0.24573 0.57321 0.86840 Eigenvalues --- 0.92323 RFO step: Lambda=-3.55245983D-03 EMin= 3.51712281D-02 Quartic linear search produced a step of 0.28645. Iteration 1 RMS(Cart)= 0.08614603 RMS(Int)= 0.00416398 Iteration 2 RMS(Cart)= 0.00512693 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34797 0.01279 0.00568 0.01392 0.01959 2.36756 R2 2.18363 -0.02632 -0.04140 -0.00628 -0.04768 2.13595 R3 2.56657 0.03826 0.04232 0.03412 0.07644 2.64301 A1 1.93859 -0.01875 0.00287 -0.09828 -0.09542 1.84318 A2 3.31231 0.00178 0.04890 -0.10763 -0.05872 3.25359 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.038263 0.000450 NO RMS Force 0.021116 0.000300 NO Maximum Displacement 0.121785 0.001800 NO RMS Displacement 0.088860 0.001200 NO Predicted change in Energy=-3.167766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.030374 0.143894 2 7 0 0.000000 0.068961 -1.105022 3 7 0 0.000000 0.006499 1.273588 4 9 0 0.000000 -1.244026 -1.586905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.252861 0.000000 3 N 1.130295 2.379430 0.000000 4 F 2.113910 1.398623 3.121895 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.640082 0.000000 2 7 0 0.733303 -0.375756 0.000000 3 7 0 -0.554992 1.624740 0.000000 4 9 0 -0.138686 -1.469274 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.0316343 5.7583616 5.1640126 Standard basis: 6-31+G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.8205541845 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 56 20 NBsUse= 76 1.00D-06 NBFU= 56 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5245048. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -263.949505455 A.U. after 15 cycles Convg = 0.9420D-08 -V/T = 2.0083 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 0.000000000 -0.004059269 -0.013568464 2 7 0.000000000 0.020401496 -0.002410524 3 7 0.000000000 0.002412960 0.023423417 4 9 0.000000000 -0.018755186 -0.007444429 ------------------------------------------------------------------- Cartesian Forces: Max 0.023423417 RMS 0.011490097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023491661 RMS 0.013366003 Search for a local minimum. Step number 3 out of a maximum of 20 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= -3.20D-03 DEPred=-3.17D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3529D-01 Trust test= 1.01D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.87519 R2 0.08823 1.25800 R3 -0.10270 0.10551 0.43550 A1 0.02430 0.00547 0.08033 0.27279 A2 -0.00103 -0.01523 0.00824 0.00846 0.03819 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.03756 0.23136 0.43682 0.88803 Eigenvalues --- 1.28590 RFO step: Lambda=-1.72274361D-03 EMin= 3.51712281D-02 Quartic linear search produced a step of 0.04706. Iteration 1 RMS(Cart)= 0.04356563 RMS(Int)= 0.00141633 Iteration 2 RMS(Cart)= 0.00142062 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.46D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36756 0.00996 0.00092 0.01493 0.01585 2.38341 R2 2.13595 0.02349 -0.00224 0.01694 0.01470 2.15065 R3 2.64301 0.02016 0.00360 0.04346 0.04705 2.69007 A1 1.84318 0.00142 -0.00449 -0.00848 -0.01297 1.83021 A2 3.25359 0.00349 -0.00276 0.08929 0.08653 3.34012 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023492 0.000450 NO RMS Force 0.013366 0.000300 NO Maximum Displacement 0.060987 0.001800 NO RMS Displacement 0.043448 0.001200 NO Predicted change in Energy=-8.767937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.062648 0.153496 2 7 0 0.000000 0.076878 -1.100011 3 7 0 0.000000 0.037004 1.287198 4 9 0 0.000000 -1.250175 -1.615128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.261249 0.000000 3 N 1.138073 2.387542 0.000000 4 F 2.130317 1.423522 3.174953 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.634223 0.000000 2 7 0 0.716699 -0.403606 0.000000 3 7 0 -0.449308 1.679849 0.000000 4 9 0 -0.207971 -1.485918 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 51.1702143 5.5963632 5.0446428 Standard basis: 6-31+G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.7722409184 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 56 20 NBsUse= 76 1.00D-06 NBFU= 56 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5245048. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -263.950349066 A.U. after 14 cycles Convg = 0.7414D-08 -V/T = 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.004837731 -0.002661570 2 7 0.000000000 0.002520756 0.001871329 3 7 0.000000000 -0.001650560 0.004424400 4 9 0.000000000 -0.005707928 -0.003634158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005707928 RMS 0.003005979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006629800 RMS 0.004005777 Search for a local minimum. Step number 4 out of a maximum of 20 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= -8.44D-04 DEPred=-8.77D-04 R= 9.62D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0501D-01 Trust test= 9.62D-01 RLast= 1.02D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.85819 R2 0.04664 1.11836 R3 -0.15373 0.04390 0.27671 A1 0.00958 0.01592 0.05597 0.30096 A2 0.01877 0.00220 0.03504 -0.01480 0.06607 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.05470 0.21459 0.33240 0.89132 Eigenvalues --- 1.12729 RFO step: Lambda=-6.94047173D-04 EMin= 3.51712281D-02 Quartic linear search produced a step of -0.01746. Iteration 1 RMS(Cart)= 0.04743755 RMS(Int)= 0.00197946 Iteration 2 RMS(Cart)= 0.00205201 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38341 0.00141 -0.00028 0.01118 0.01090 2.39432 R2 2.15065 0.00426 -0.00026 0.00218 0.00193 2.15257 R3 2.69007 0.00663 -0.00082 0.04206 0.04124 2.73130 A1 1.83021 0.00358 0.00023 -0.00090 -0.00067 1.82954 A2 3.34012 -0.00440 -0.00151 -0.08938 -0.09089 3.24923 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006630 0.000450 NO RMS Force 0.004006 0.000300 NO Maximum Displacement 0.079460 0.001800 NO RMS Displacement 0.047749 0.001200 NO Predicted change in Energy=-3.501953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.020599 0.150182 2 7 0 0.000000 0.089213 -1.112069 3 7 0 0.000000 0.003157 1.289026 4 9 0 0.000000 -1.270711 -1.601584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.267019 0.000000 3 N 1.139092 2.402637 0.000000 4 F 2.152083 1.445343 3.158855 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.652319 0.000000 2 7 0 0.758706 -0.362423 0.000000 3 7 0 -0.580150 1.632604 0.000000 4 9 0 -0.138877 -1.495278 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 46.4612287 5.6262326 5.0185145 Standard basis: 6-31+G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1316610954 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 56 20 NBsUse= 76 1.00D-06 NBFU= 56 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5245048. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -263.950355592 A.U. after 15 cycles Convg = 0.3845D-08 -V/T = 2.0089 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 0.000000000 -0.004852014 -0.007247419 2 7 0.000000000 -0.001044121 0.004306610 3 7 0.000000000 0.001877837 -0.000311272 4 9 0.000000000 0.004018298 0.003252081 ------------------------------------------------------------------- Cartesian Forces: Max 0.007247419 RMS 0.003241015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007270401 RMS 0.004370356 Search for a local minimum. Step number 5 out of a maximum of 20 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= -6.53D-06 DEPred=-3.50D-04 R= 1.86D-02 Trust test= 1.86D-02 RLast= 1.00D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.93900 R2 0.08205 0.98842 R3 -0.08716 0.08721 0.25931 A1 0.05237 0.00295 0.11841 0.32925 A2 -0.02100 0.02043 -0.01852 -0.03275 0.08262 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.07705 0.15024 0.41705 0.90256 Eigenvalues --- 1.05170 RFO step: Lambda=-1.57740964D-05 EMin= 3.51712281D-02 Quartic linear search produced a step of -0.50168. Iteration 1 RMS(Cart)= 0.02262946 RMS(Int)= 0.00046223 Iteration 2 RMS(Cart)= 0.00045989 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.39D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39432 -0.00727 -0.00547 -0.00304 -0.00851 2.38581 R2 2.15257 -0.00027 -0.00097 0.00212 0.00115 2.15372 R3 2.73130 -0.00488 -0.02069 0.00210 -0.01859 2.71272 A1 1.82954 -0.00463 0.00034 -0.00193 -0.00159 1.82794 A2 3.24923 0.00405 0.04560 -0.00100 0.04459 3.29382 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007270 0.000450 NO RMS Force 0.004370 0.000300 NO Maximum Displacement 0.038784 0.001800 NO RMS Displacement 0.022621 0.001200 NO Predicted change in Energy=-1.636753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.041123 0.150267 2 7 0 0.000000 0.084179 -1.106014 3 7 0 0.000000 0.019045 1.288378 4 9 0 0.000000 -1.261041 -1.607077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.262514 0.000000 3 N 1.139701 2.395278 0.000000 4 F 2.139265 1.435507 3.165798 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.641803 0.000000 2 7 0 0.739970 -0.381127 0.000000 3 7 0 -0.520234 1.655842 0.000000 4 9 0 -0.170906 -1.490625 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.5487908 5.6168440 5.0343910 Standard basis: 6-31+G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.4533967022 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 56 20 NBsUse= 76 1.00D-06 NBFU= 56 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5245048. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -263.950529620 A.U. after 14 cycles Convg = 0.6006D-08 -V/T = 2.0088 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 0.000000000 0.000347340 -0.001230878 2 7 0.000000000 0.000110749 0.001943482 3 7 0.000000000 -0.000068178 -0.000532601 4 9 0.000000000 -0.000389911 -0.000180003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943482 RMS 0.000701061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001777859 RMS 0.000779798 Search for a local minimum. Step number 6 out of a maximum of 20 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= -1.74D-04 DEPred=-1.64D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 4.91D-02 DXNew= 4.2426D-01 1.4729D-01 Trust test= 1.06D+00 RLast= 4.91D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.84324 R2 0.11814 0.99995 R3 -0.08696 0.04483 0.30013 A1 0.03273 0.00204 0.10598 0.35202 A2 -0.00032 0.02141 -0.00789 -0.04335 0.08767 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.07982 0.20387 0.43596 0.79925 Eigenvalues --- 1.06410 RFO step: Lambda=-4.15914994D-06 EMin= 3.51712281D-02 Quartic linear search produced a step of 0.00482. Iteration 1 RMS(Cart)= 0.00099304 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38581 -0.00178 -0.00004 -0.00194 -0.00199 2.38382 R2 2.15372 -0.00053 0.00001 -0.00032 -0.00031 2.15341 R3 2.71272 0.00042 -0.00009 0.00090 0.00081 2.71353 A1 1.82794 0.00011 -0.00001 0.00014 0.00013 1.82807 A2 3.29382 -0.00011 0.00021 -0.00125 -0.00103 3.29279 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001778 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.001084 0.001800 YES RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-2.081827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.040623 0.149813 2 7 0 0.000000 0.084392 -1.105440 3 7 0 0.000000 0.018529 1.287811 4 9 0 0.000000 -1.261239 -1.606630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.261463 0.000000 3 N 1.139535 2.394158 0.000000 4 F 2.138923 1.435937 3.164742 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.641643 0.000000 2 7 0 0.740300 -0.379750 0.000000 3 7 0 -0.522140 1.654515 0.000000 4 9 0 -0.169679 -1.490539 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.5095088 5.6209407 5.0372586 Standard basis: 6-31+G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.4779517145 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 56 20 NBsUse= 76 1.00D-06 NBFU= 56 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5245048. SCF Done: E(RB3LYP) = -263.950532579 A.U. after 9 cycles Convg = 0.8775D-08 -V/T = 2.0088 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 0.000000000 0.000160385 -0.000829100 2 7 0.000000000 0.000097625 0.000928203 3 7 0.000000000 -0.000012671 0.000015931 4 9 0.000000000 -0.000245339 -0.000115034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928203 RMS 0.000371714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000819290 RMS 0.000353739 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.96D-06 DEPred=-2.08D-06 R= 1.42D+00 SS= 1.41D+00 RLast= 2.40D-03 DXNew= 4.2426D-01 7.2115D-03 Trust test= 1.42D+00 RLast= 2.40D-03 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49070 R2 0.12029 1.09618 R3 0.02679 0.05933 0.26417 A1 0.06970 0.00195 0.09774 0.35657 A2 -0.02225 0.01541 -0.00298 -0.04148 0.08646 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.03517 0.07878 0.20039 0.37257 0.51773 Eigenvalues --- 1.12461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.16493241D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83693 -0.83693 Iteration 1 RMS(Cart)= 0.00083287 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.38382 -0.00082 -0.00166 -0.00018 -0.00184 2.38198 R2 2.15341 0.00002 -0.00026 0.00043 0.00017 2.15358 R3 2.71353 0.00027 0.00068 0.00039 0.00107 2.71460 A1 1.82807 0.00008 0.00011 0.00008 0.00018 1.82825 A2 3.29279 -0.00005 -0.00086 -0.00009 -0.00095 3.29184 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.000955 0.001800 YES RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-9.278221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.040131 0.149367 2 7 0 0.000000 0.084614 -1.104935 3 7 0 0.000000 0.018103 1.287504 4 9 0 0.000000 -1.261527 -1.606382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.260490 0.000000 3 N 1.139626 2.393363 0.000000 4 F 2.138799 1.436504 3.164179 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.641502 0.000000 2 7 0 0.740660 -0.378428 0.000000 3 7 0 -0.524067 1.653480 0.000000 4 9 0 -0.168461 -1.490653 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.4662716 5.6234120 5.0387762 Standard basis: 6-31+G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.4892098016 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 56 20 NBsUse= 76 1.00D-06 NBFU= 56 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5245048. SCF Done: E(RB3LYP) = -263.950533428 A.U. after 10 cycles Convg = 0.2164D-08 -V/T = 2.0087 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 0.000000000 -0.000002164 0.000038323 2 7 0.000000000 0.000018745 -0.000004572 3 7 0.000000000 0.000013658 -0.000024284 4 9 0.000000000 -0.000030239 -0.000009467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038323 RMS 0.000017383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026739 RMS 0.000017878 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -8.49D-07 DEPred=-9.28D-07 R= 9.16D-01 Trust test= 9.16D-01 RLast= 2.34D-03 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50002 R2 0.09942 1.16199 R3 0.03545 0.02483 0.26403 A1 0.07187 -0.00122 0.08964 0.33356 A2 -0.01573 0.00476 0.00044 -0.04290 0.08856 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 0 1 1 -1 1 1 1 Eigenvalues --- 0.03517 0.07965 0.20624 0.35271 0.53180 Eigenvalues --- 1.17775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98230 0.02690 -0.00920 Iteration 1 RMS(Cart)= 0.00011453 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.38198 0.00002 0.00001 0.00002 0.00003 2.38201 R2 2.15358 -0.00002 -0.00001 -0.00002 -0.00002 2.15356 R3 2.71460 0.00003 -0.00001 0.00010 0.00009 2.71469 A1 1.82825 0.00002 0.00000 0.00004 0.00004 1.82829 A2 3.29184 0.00001 0.00001 0.00016 0.00016 3.29201 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-3.042649D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2605 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1396 -DE/DX = 0.0 ! ! R3 R(2,4) 1.4365 -DE/DX = 0.0 ! ! A1 A(1,2,4) 104.7511 -DE/DX = 0.0 ! ! A2 L(2,1,3,4,-1) 188.6087 -DE/DX = 0.0 ! ! A3 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.040131 0.149367 2 7 0 0.000000 0.084614 -1.104935 3 7 0 0.000000 0.018103 1.287504 4 9 0 0.000000 -1.261527 -1.606382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.260490 0.000000 3 N 1.139626 2.393363 0.000000 4 F 2.138799 1.436504 3.164179 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.641502 0.000000 2 7 0 0.740660 -0.378428 0.000000 3 7 0 -0.524067 1.653480 0.000000 4 9 0 -0.168461 -1.490653 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.4662716 5.6234120 5.0387762 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.76377 -14.56273 -14.49672 -14.48593 -1.26538 Alpha occ. eigenvalues -- -1.18091 -1.00056 -0.63169 -0.57141 -0.56606 Alpha occ. eigenvalues -- -0.51302 -0.46613 -0.45542 -0.39071 -0.30235 Alpha virt. eigenvalues -- -0.13269 -0.04385 0.00192 0.03984 0.07455 Alpha virt. eigenvalues -- 0.08372 0.09369 0.10626 0.13642 0.13949 Alpha virt. eigenvalues -- 0.17974 0.19241 0.20187 0.20356 0.23535 Alpha virt. eigenvalues -- 0.25649 0.29992 0.34291 0.37401 0.40626 Alpha virt. eigenvalues -- 0.60127 0.78648 0.78739 0.79296 0.83058 Alpha virt. eigenvalues -- 0.84892 0.88727 0.89187 0.91482 0.99236 Alpha virt. eigenvalues -- 1.11333 1.27740 1.29198 1.34016 1.39166 Alpha virt. eigenvalues -- 1.44361 1.45074 1.49699 1.53607 1.58687 Alpha virt. eigenvalues -- 1.63132 1.80402 1.81649 1.83269 1.86688 Alpha virt. eigenvalues -- 1.94420 2.02554 2.04138 2.06900 2.28636 Alpha virt. eigenvalues -- 2.35327 2.43095 2.70117 2.82272 2.88286 Alpha virt. eigenvalues -- 3.07522 3.17675 3.68272 3.85909 4.28434 Alpha virt. eigenvalues -- 5.41890 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.276464 0.048570 -0.420364 0.010486 2 N 0.048570 9.122015 -1.506418 -0.124688 3 N -0.420364 -1.506418 9.263588 0.050152 4 F 0.010486 -0.124688 0.050152 9.222454 Mulliken atomic charges: 1 1 N 1.084844 2 N -0.539480 3 N -0.386959 4 F -0.158404 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.084844 2 N -0.539480 3 N -0.386959 4 F -0.158404 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 224.7704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2263 Y= 1.0976 Z= 0.0000 Tot= 1.1207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9128 YY= -23.7422 ZZ= -21.1318 XY= 1.3301 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3495 YY= -1.4800 ZZ= 1.1305 XY= 1.3301 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1713 YYY= -10.3101 ZZZ= 0.0000 XYY= 2.3684 XXY= -2.4223 XXZ= 0.0000 XZZ= -0.6494 YZZ= -2.7475 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.3779 YYYY= -202.2564 ZZZZ= -17.6872 XXXY= 16.6742 XXXZ= 0.0000 YYYX= 21.1569 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.8636 XXZZ= -11.3174 YYZZ= -36.0093 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.7506 N-N= 1.034892098016D+02 E-N=-8.272660854295D+02 KE= 2.616615583092D+02 Symmetry A' KE= 2.480107798039D+02 Symmetry A" KE= 1.365077850526D+01 1|1|UNPC-CHWS-LAP44|FOpt|RB3LYP|6-31+G(d)|F1N3|JA2209|02-Feb-2012|0||# opt b3lyp/6-31+g(d) geom=connectivity||Title Card Required||0,1|N,0., -0.0401310165,0.1493670816|N,0.,0.0846144382,-1.104934706|N,0.,0.01810 27259,1.2875039572|F,0.,-1.2615265476,-1.6063817828||Version=IA32W-G09 RevB.01|State=1-A'|HF=-263.9505334|RMSD=2.164e-009|RMSF=1.738e-005|Dip ole=0.,0.1410434,0.4177645|Quadrupole=0.8404846,0.7751465,-1.6156311,0 .,0.,-0.1073285|PG=CS [SG(F1N3)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 16:24:39 2012.