Entering Link 1 = C:\G16W\l1.exe PID= 15348. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 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: EM64W-G16RevC.01 30-May-2019 10-Apr-2025 ****************************************** %mem=2GB %chk=D:\10-04-25\LAM_N2F2_OPT_POP.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) pop=(full,nbo) geom=connectivity int egral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/7=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------ LAM_OPT_N2F2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. -0.62041 0.66307 N 0. 0.62041 0.66307 F 0. -1.11929 -0.51571 F 0. 1.11929 -0.51571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2408 estimate D2E/DX2 ! ! R2 R(1,3) 1.28 estimate D2E/DX2 ! ! R3 R(2,4) 1.28 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.9389 estimate D2E/DX2 ! ! A2 A(1,2,4) 112.9389 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 -0.620408 0.663067 2 7 0 0.000000 0.620408 0.663067 3 9 0 0.000000 -1.119286 -0.515712 4 9 0 0.000000 1.119286 -0.515712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.240815 0.000000 3 F 1.280000 2.101441 0.000000 4 F 2.101441 1.280000 2.238573 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.620408 0.663063 2 7 0 0.000000 -0.620408 0.663063 3 9 0 0.000000 1.119286 -0.515716 4 9 0 0.000000 -1.119286 -0.515716 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5587645 8.6563876 6.2558532 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8646568953 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 3.00D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B1) Virtual (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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) = -308.995301935 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.77778 -24.77778 -14.49781 -14.49729 -1.37062 Alpha occ. eigenvalues -- -1.30895 -1.01886 -0.71499 -0.64743 -0.57780 Alpha occ. eigenvalues -- -0.57778 -0.50480 -0.47528 -0.36083 -0.36021 Alpha occ. eigenvalues -- -0.35439 Alpha virt. eigenvalues -- -0.06735 0.05020 0.23375 0.34038 0.55106 Alpha virt. eigenvalues -- 0.61701 0.61738 0.61750 0.67806 0.68499 Alpha virt. eigenvalues -- 0.72781 0.98647 1.05155 1.06598 1.11175 Alpha virt. eigenvalues -- 1.16428 1.24450 1.34237 1.34529 1.40172 Alpha virt. eigenvalues -- 1.40541 1.53850 1.56246 1.77668 1.78819 Alpha virt. eigenvalues -- 1.82567 1.82787 1.87803 1.98519 2.04001 Alpha virt. eigenvalues -- 2.20107 2.35098 2.36260 2.43132 2.45574 Alpha virt. eigenvalues -- 2.64199 2.65389 2.84097 2.90994 3.12542 Alpha virt. eigenvalues -- 3.37683 3.84304 3.90312 4.59099 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -24.77778 -24.77778 -14.49781 -14.49729 -1.37062 1 1 N 1S 0.00000 0.00000 0.70206 0.70206 -0.07971 2 2S 0.00025 0.00018 0.02465 0.02410 0.16875 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00022 0.00006 -0.00073 -0.00077 -0.02608 5 2PZ -0.00036 -0.00043 -0.00150 -0.00159 -0.09633 6 3S -0.00038 0.00032 0.00223 0.00435 0.07305 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00016 -0.00053 0.00050 -0.00072 -0.00695 9 3PZ 0.00010 0.00001 0.00012 0.00007 -0.01085 10 4XX -0.00004 -0.00005 -0.00561 -0.00584 -0.01023 11 4YY 0.00000 0.00025 -0.00569 -0.00484 0.00222 12 4ZZ 0.00013 0.00018 -0.00526 -0.00540 0.01215 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00008 -0.00003 -0.00021 -0.00007 -0.00382 16 2 N 1S 0.00000 0.00000 0.70206 -0.70206 -0.07971 17 2S 0.00025 -0.00018 0.02465 -0.02410 0.16875 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00022 0.00006 0.00073 -0.00077 0.02608 20 2PZ -0.00036 0.00043 -0.00150 0.00159 -0.09633 21 3S -0.00038 -0.00032 0.00223 -0.00435 0.07305 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00016 -0.00053 -0.00050 -0.00072 0.00695 24 3PZ 0.00010 -0.00001 0.00012 -0.00007 -0.01085 25 4XX -0.00004 0.00005 -0.00561 0.00584 -0.01023 26 4YY 0.00000 -0.00025 -0.00569 0.00484 0.00222 27 4ZZ 0.00013 -0.00018 -0.00526 0.00540 0.01215 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00008 -0.00003 0.00021 -0.00007 0.00382 31 3 F 1S 0.70218 0.70216 0.00004 0.00008 -0.13363 32 2S 0.01412 0.01396 0.00043 0.00076 0.30611 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00029 -0.00026 -0.00002 -0.00013 -0.04650 35 2PZ 0.00056 0.00059 0.00012 0.00019 0.07863 36 3S 0.01010 0.01044 -0.00109 -0.00197 0.24760 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00024 0.00005 0.00012 0.00043 -0.02357 39 3PZ -0.00023 -0.00037 -0.00054 -0.00070 0.03820 40 4XX -0.00552 -0.00563 0.00029 0.00058 0.00568 41 4YY -0.00563 -0.00556 0.00022 0.00035 0.01112 42 4ZZ -0.00572 -0.00588 -0.00022 -0.00002 0.02184 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00010 0.00016 0.00029 0.00033 -0.01048 46 4 F 1S 0.70218 -0.70216 0.00004 -0.00008 -0.13363 47 2S 0.01412 -0.01396 0.00043 -0.00076 0.30611 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00029 -0.00026 0.00002 -0.00013 0.04650 50 2PZ 0.00056 -0.00059 0.00012 -0.00019 0.07863 51 3S 0.01010 -0.01044 -0.00109 0.00197 0.24760 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00024 0.00005 -0.00012 0.00043 0.02357 54 3PZ -0.00023 0.00037 -0.00054 0.00070 0.03820 55 4XX -0.00552 0.00563 0.00029 -0.00058 0.00568 56 4YY -0.00563 0.00556 0.00022 -0.00035 0.01112 57 4ZZ -0.00572 0.00588 -0.00022 0.00002 0.02184 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00010 0.00016 -0.00029 0.00033 0.01048 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -1.30895 -1.01886 -0.71499 -0.64743 -0.57780 1 1 N 1S -0.04984 -0.12616 -0.10237 -0.00599 0.00000 2 2S 0.10187 0.28813 0.23649 0.01792 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.28473 4 2PY 0.05293 -0.22510 0.11863 0.23875 0.00000 5 2PZ -0.08726 0.02125 -0.08716 -0.19716 0.00000 6 3S 0.04852 0.18486 0.27928 0.00569 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.14414 8 3PY 0.00251 -0.04743 0.00098 0.06617 0.00000 9 3PZ -0.00021 0.00062 -0.01234 -0.04993 0.00000 10 4XX -0.00745 -0.00847 -0.00620 -0.00133 0.00000 11 4YY -0.01244 0.02085 -0.01759 -0.01396 0.00000 12 4ZZ 0.01703 -0.01846 0.00807 0.02225 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01567 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02252 15 4YZ -0.01271 0.00882 -0.01115 -0.00482 0.00000 16 2 N 1S 0.04984 -0.12616 0.10237 -0.00599 0.00000 17 2S -0.10187 0.28813 -0.23649 0.01792 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.28473 19 2PY 0.05293 0.22510 0.11863 -0.23875 0.00000 20 2PZ 0.08726 0.02125 0.08716 -0.19716 0.00000 21 3S -0.04852 0.18486 -0.27928 0.00569 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.14414 23 3PY 0.00251 0.04743 0.00098 -0.06617 0.00000 24 3PZ 0.00021 0.00062 0.01234 -0.04993 0.00000 25 4XX 0.00745 -0.00847 0.00620 -0.00133 0.00000 26 4YY 0.01244 0.02085 0.01759 -0.01396 0.00000 27 4ZZ -0.01703 -0.01846 -0.00807 0.02225 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.01567 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02252 30 4YZ -0.01271 -0.00882 -0.01115 0.00482 0.00000 31 3 F 1S -0.15318 0.08662 0.07276 0.05177 0.00000 32 2S 0.34645 -0.19078 -0.15377 -0.09229 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.33674 34 2PY -0.03152 -0.04071 -0.09244 -0.07092 0.00000 35 2PZ 0.08019 0.03685 0.29448 0.34543 0.00000 36 3S 0.31014 -0.23500 -0.25537 -0.21394 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.21712 38 3PY -0.01835 -0.01548 -0.05297 -0.03523 0.00000 39 3PZ 0.04247 0.02139 0.16338 0.20104 0.00000 40 4XX 0.00431 -0.00234 -0.00362 0.00419 0.00000 41 4YY 0.00673 0.00209 0.00080 0.00290 0.00000 42 4ZZ 0.02015 0.00546 0.02199 0.02701 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01177 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01810 45 4YZ -0.00895 -0.00790 -0.00901 -0.00668 0.00000 46 4 F 1S 0.15318 0.08662 -0.07276 0.05177 0.00000 47 2S -0.34645 -0.19078 0.15377 -0.09229 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.33674 49 2PY -0.03152 0.04071 -0.09244 0.07092 0.00000 50 2PZ -0.08019 0.03685 -0.29448 0.34543 0.00000 51 3S -0.31014 -0.23500 0.25537 -0.21394 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.21712 53 3PY -0.01835 0.01548 -0.05297 0.03523 0.00000 54 3PZ -0.04247 0.02139 -0.16338 0.20104 0.00000 55 4XX -0.00431 -0.00234 0.00362 0.00419 0.00000 56 4YY -0.00673 0.00209 -0.00080 0.00290 0.00000 57 4ZZ -0.02015 0.00546 -0.02199 0.02701 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.01177 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01810 60 4YZ -0.00895 0.00790 -0.00901 0.00668 0.00000 11 12 13 14 15 (A1)--O (A2)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -0.57778 -0.50480 -0.47528 -0.36083 -0.36021 1 1 N 1S -0.04417 0.00000 -0.02535 -0.10303 -0.03669 2 2S 0.09701 0.00000 0.05484 0.23241 0.05145 3 2PX 0.00000 0.14008 0.00000 0.00000 0.00000 4 2PY 0.13355 0.00000 0.08562 0.09524 0.32377 5 2PZ 0.19115 0.00000 0.13662 0.25220 0.23957 6 3S 0.14960 0.00000 0.07348 0.51152 0.21415 7 3PX 0.00000 0.09394 0.00000 0.00000 0.00000 8 3PY 0.06696 0.00000 0.09552 0.01806 0.13892 9 3PZ 0.08488 0.00000 0.03823 0.12603 0.13911 10 4XX 0.00412 0.00000 0.00199 0.00586 0.00299 11 4YY 0.00577 0.00000 0.00711 -0.01997 -0.02383 12 4ZZ -0.01930 0.00000 -0.02023 -0.02266 -0.00123 13 4XY 0.00000 0.00860 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01967 0.00000 0.00000 0.00000 15 4YZ -0.02668 0.00000 -0.00924 0.01596 -0.01843 16 2 N 1S -0.04417 0.00000 0.02535 0.10303 -0.03669 17 2S 0.09701 0.00000 -0.05484 -0.23241 0.05145 18 2PX 0.00000 -0.14008 0.00000 0.00000 0.00000 19 2PY -0.13355 0.00000 0.08562 0.09524 -0.32377 20 2PZ 0.19115 0.00000 -0.13662 -0.25220 0.23957 21 3S 0.14960 0.00000 -0.07348 -0.51152 0.21415 22 3PX 0.00000 -0.09394 0.00000 0.00000 0.00000 23 3PY -0.06696 0.00000 0.09552 0.01806 -0.13892 24 3PZ 0.08488 0.00000 -0.03823 -0.12603 0.13911 25 4XX 0.00412 0.00000 -0.00199 -0.00586 0.00299 26 4YY 0.00577 0.00000 -0.00711 0.01997 -0.02383 27 4ZZ -0.01930 0.00000 0.02023 0.02266 -0.00123 28 4XY 0.00000 0.00860 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01967 0.00000 0.00000 0.00000 30 4YZ 0.02668 0.00000 -0.00924 0.01596 0.01843 31 3 F 1S -0.01035 0.00000 0.00235 0.00720 0.00294 32 2S 0.02878 0.00000 -0.01585 -0.03105 -0.02393 33 2PX 0.00000 0.45207 0.00000 0.00000 0.00000 34 2PY 0.34553 0.00000 0.45377 -0.11941 -0.28254 35 2PZ 0.08088 0.00000 0.05487 -0.30049 -0.11534 36 3S 0.02191 0.00000 -0.00641 -0.02779 0.02491 37 3PX 0.00000 0.29463 0.00000 0.00000 0.00000 38 3PY 0.22818 0.00000 0.29442 -0.08068 -0.21466 39 3PZ 0.05152 0.00000 0.02504 -0.20374 -0.08789 40 4XX 0.00517 0.00000 -0.00243 -0.00355 -0.00667 41 4YY 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0.00000 58 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 41 42 43 44 45 41 4YY 0.00132 42 4ZZ 0.00025 0.00494 43 4XY 0.00000 0.00000 0.00040 44 4XZ 0.00000 0.00000 0.00000 0.00136 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00007 -0.00004 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 53 3PY -0.00022 -0.00024 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 F 1S 2.08613 47 2S -0.05247 0.57061 48 2PX 0.00000 0.00000 0.87358 49 2PY 0.00000 0.00000 0.00000 0.87554 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.66631 51 3S -0.04001 0.44035 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.29552 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.29214 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20145 55 4XX -0.00044 0.00371 0.00000 0.00000 0.00000 56 4YY -0.00046 0.00428 0.00000 0.00000 0.00000 57 4ZZ -0.00050 0.00652 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.65166 52 3PX 0.00000 0.40248 53 3PY 0.00000 0.00000 0.39303 54 3PZ 0.00000 0.00000 0.00000 0.24669 55 4XX 0.00463 0.00000 0.00000 0.00000 0.00048 56 4YY 0.00441 0.00000 0.00000 0.00000 0.00011 57 4ZZ -0.00131 0.00000 0.00000 0.00000 0.00029 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00132 57 4ZZ 0.00025 0.00494 58 4XY 0.00000 0.00000 0.00040 59 4XZ 0.00000 0.00000 0.00000 0.00136 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168 Gross orbital populations: 1 1 1 N 1S 1.99265 2 2S 0.88602 3 2PX 0.69367 4 2PY 0.82527 5 2PZ 0.74236 6 3S 0.84031 7 3PX 0.39350 8 3PY 0.18139 9 3PZ 0.22463 10 4XX -0.01282 11 4YY 0.01097 12 4ZZ 0.00420 13 4XY 0.01785 14 4XZ 0.01112 15 4YZ 0.02269 16 2 N 1S 1.99265 17 2S 0.88602 18 2PX 0.69367 19 2PY 0.82527 20 2PZ 0.74236 21 3S 0.84031 22 3PX 0.39350 23 3PY 0.18139 24 3PZ 0.22463 25 4XX -0.01282 26 4YY 0.01097 27 4ZZ 0.00420 28 4XY 0.01785 29 4XZ 0.01112 30 4YZ 0.02269 31 3 F 1S 1.99334 32 2S 0.96531 33 2PX 1.17694 34 2PY 1.18252 35 2PZ 0.94230 36 3S 0.94475 37 3PX 0.69942 38 3PY 0.68185 39 3PZ 0.50512 40 4XX 0.00848 41 4YY 0.01394 42 4ZZ 0.03529 43 4XY 0.00151 44 4XZ 0.00598 45 4YZ 0.00943 46 4 F 1S 1.99334 47 2S 0.96531 48 2PX 1.17694 49 2PY 1.18252 50 2PZ 0.94230 51 3S 0.94475 52 3PX 0.69942 53 3PY 0.68185 54 3PZ 0.50512 55 4XX 0.00848 56 4YY 0.01394 57 4ZZ 0.03529 58 4XY 0.00151 59 4XZ 0.00598 60 4YZ 0.00943 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.566641 0.195076 0.120690 -0.048591 2 N 0.195076 6.566641 -0.048591 0.120690 3 F 0.120690 -0.048591 9.093143 0.000943 4 F -0.048591 0.120690 0.000943 9.093143 Mulliken charges: 1 1 N 0.166184 2 N 0.166184 3 F -0.166184 4 F -0.166184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.166184 2 N 0.166184 3 F -0.166184 4 F -0.166184 Electronic spatial extent (au): = 184.3260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6795 Tot= 0.6795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0694 YY= -20.7843 ZZ= -21.3148 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3201 YY= -0.3948 ZZ= -0.9253 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.7274 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5511 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.8223 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7168 YYYY= -106.9462 ZZZZ= -57.7920 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.5948 XXZZ= -11.8204 YYZZ= -29.1128 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.238646568953D+02 E-N=-9.791676872882D+02 KE= 3.071969008473D+02 Symmetry A1 KE= 1.464187672145D+02 Symmetry A2 KE= 6.171172773745D+00 Symmetry B1 KE= 1.011796207476D+01 Symmetry B2 KE= 1.444889987843D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.777782 37.083414 2 (B2)--O -24.777781 37.082928 3 (A1)--O -14.497813 21.963672 4 (B2)--O -14.497286 21.967839 5 (A1)--O -1.370617 3.175625 6 (B2)--O -1.308950 3.694194 7 (A1)--O -1.018864 2.907470 8 (B2)--O -0.714993 3.233389 9 (A1)--O -0.647434 2.937165 10 (B1)--O -0.577795 2.289318 11 (A1)--O -0.577777 2.444580 12 (A2)--O -0.504799 3.085586 13 (B2)--O -0.475281 3.241654 14 (B2)--O -0.360830 3.024497 15 (A1)--O -0.360212 2.697457 16 (B1)--O -0.354390 2.769663 17 (A2)--V -0.067353 2.627947 18 (A1)--V 0.050204 3.634500 19 (B2)--V 0.233754 4.185984 20 (B2)--V 0.340380 2.764012 21 (A1)--V 0.551057 2.253196 22 (A1)--V 0.617013 2.005553 23 (B1)--V 0.617382 2.528260 24 (B2)--V 0.617496 2.853935 25 (B2)--V 0.678064 2.245977 26 (A1)--V 0.684993 2.274935 27 (A2)--V 0.727813 2.546963 28 (A1)--V 0.986475 3.130214 29 (A1)--V 1.051548 3.775654 30 (B2)--V 1.065980 3.153198 31 (B1)--V 1.111755 4.393069 32 (B2)--V 1.164275 2.686621 33 (A2)--V 1.244497 4.497799 34 (B1)--V 1.342371 2.586485 35 (A1)--V 1.345288 2.815769 36 (B1)--V 1.401723 2.696802 37 (B2)--V 1.405411 4.109915 38 (A1)--V 1.538497 3.597323 39 (A2)--V 1.562459 2.812861 40 (A1)--V 1.776683 3.004621 41 (A2)--V 1.788194 2.830118 42 (B1)--V 1.825673 2.925675 43 (B2)--V 1.827875 3.342776 44 (B2)--V 1.878033 3.600969 45 (A1)--V 1.985191 3.755568 46 (B2)--V 2.040015 3.579682 47 (A1)--V 2.201071 3.726613 48 (B1)--V 2.350983 3.623110 49 (B2)--V 2.362599 4.201804 50 (A2)--V 2.431321 3.744340 51 (A1)--V 2.455735 4.050062 52 (B2)--V 2.641987 5.029366 53 (A2)--V 2.653891 3.947538 54 (A1)--V 2.840973 5.726069 55 (B2)--V 2.909944 5.851866 56 (B2)--V 3.125418 5.622515 57 (A1)--V 3.376829 9.021624 58 (B2)--V 3.843043 9.137436 59 (A1)--V 3.903120 11.211838 60 (B2)--V 4.590987 12.477950 Total kinetic energy from orbitals= 3.071969008473D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: LAM_OPT_N2F2 Storage needed: 11124 in NPA, 14611 in NBO ( 268435352 available) GSVD: LWork= 2256 too small for GESVD, short by 216 words or 216 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99967 -14.36622 2 N 1 S Val( 2S) 1.49305 -0.63736 3 N 1 S Ryd( 3S) 0.01303 1.01866 4 N 1 S Ryd( 4S) 0.00012 3.50969 5 N 1 px Val( 2p) 1.09882 -0.27001 6 N 1 px Ryd( 3p) 0.00064 0.67587 7 N 1 py Val( 2p) 1.13824 -0.22599 8 N 1 py Ryd( 3p) 0.01009 0.65911 9 N 1 pz Val( 2p) 1.02863 -0.21879 10 N 1 pz Ryd( 3p) 0.00794 0.74672 11 N 1 dxy Ryd( 3d) 0.00371 1.94144 12 N 1 dxz Ryd( 3d) 0.00238 1.90686 13 N 1 dyz Ryd( 3d) 0.00365 2.25445 14 N 1 dx2y2 Ryd( 3d) 0.00137 2.36879 15 N 1 dz2 Ryd( 3d) 0.00319 2.34849 16 N 2 S Cor( 1S) 1.99967 -14.36622 17 N 2 S Val( 2S) 1.49305 -0.63736 18 N 2 S Ryd( 3S) 0.01303 1.01866 19 N 2 S Ryd( 4S) 0.00012 3.50969 20 N 2 px Val( 2p) 1.09882 -0.27001 21 N 2 px Ryd( 3p) 0.00064 0.67587 22 N 2 py Val( 2p) 1.13824 -0.22599 23 N 2 py Ryd( 3p) 0.01009 0.65911 24 N 2 pz Val( 2p) 1.02863 -0.21879 25 N 2 pz Ryd( 3p) 0.00794 0.74672 26 N 2 dxy Ryd( 3d) 0.00371 1.94144 27 N 2 dxz Ryd( 3d) 0.00238 1.90686 28 N 2 dyz Ryd( 3d) 0.00365 2.25445 29 N 2 dx2y2 Ryd( 3d) 0.00137 2.36879 30 N 2 dz2 Ryd( 3d) 0.00319 2.34849 31 F 3 S Cor( 1S) 1.99994 -24.56017 32 F 3 S Val( 2S) 1.85345 -1.30014 33 F 3 S Ryd( 3S) 0.00218 1.61635 34 F 3 S Ryd( 4S) 0.00009 3.43689 35 F 3 px Val( 2p) 1.89150 -0.46431 36 F 3 px Ryd( 3p) 0.00075 1.19379 37 F 3 py Val( 2p) 1.90007 -0.46805 38 F 3 py Ryd( 3p) 0.00102 1.34556 39 F 3 pz Val( 2p) 1.53997 -0.45624 40 F 3 pz Ryd( 3p) 0.00029 1.55258 41 F 3 dxy Ryd( 3d) 0.00052 1.81642 42 F 3 dxz Ryd( 3d) 0.00168 1.97681 43 F 3 dyz Ryd( 3d) 0.00176 2.32255 44 F 3 dx2y2 Ryd( 3d) 0.00051 1.90652 45 F 3 dz2 Ryd( 3d) 0.00171 2.49873 46 F 4 S Cor( 1S) 1.99994 -24.56017 47 F 4 S Val( 2S) 1.85345 -1.30014 48 F 4 S Ryd( 3S) 0.00218 1.61635 49 F 4 S Ryd( 4S) 0.00009 3.43689 50 F 4 px Val( 2p) 1.89150 -0.46431 51 F 4 px Ryd( 3p) 0.00075 1.19379 52 F 4 py Val( 2p) 1.90007 -0.46805 53 F 4 py Ryd( 3p) 0.00102 1.34556 54 F 4 pz Val( 2p) 1.53997 -0.45624 55 F 4 pz Ryd( 3p) 0.00029 1.55258 56 F 4 dxy Ryd( 3d) 0.00052 1.81642 57 F 4 dxz Ryd( 3d) 0.00168 1.97681 58 F 4 dyz Ryd( 3d) 0.00176 2.32255 59 F 4 dx2y2 Ryd( 3d) 0.00051 1.90652 60 F 4 dz2 Ryd( 3d) 0.00171 2.49873 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.19544 1.99967 4.75875 0.04614 6.80456 N 2 0.19544 1.99967 4.75875 0.04614 6.80456 F 3 -0.19544 1.99994 7.18499 0.01052 9.19544 F 4 -0.19544 1.99994 7.18499 0.01052 9.19544 ======================================================================= * Total * 0.00000 7.99921 23.88746 0.11332 32.00000 Natural Population -------------------------------------------------------- Core 7.99921 ( 99.9902% of 8) Valence 23.88746 ( 99.5311% of 24) Natural Minimal Basis 31.88668 ( 99.6459% of 32) Natural Rydberg Basis 0.11332 ( 0.3541% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 3.27)3S( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.49)2p( 3.27)3S( 0.01)3p( 0.02)3d( 0.01) F 3 [core]2S( 1.85)2p( 5.33)3d( 0.01) F 4 [core]2S( 1.85)2p( 5.33)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.61353 0.38647 4 4 0 8 2 1 0.15 2(2) 1.90 30.81403 1.18597 4 6 0 6 1 1 0.90 3(3) 1.90 31.61353 0.38647 4 4 0 8 2 1 0.15 4(1) 1.80 31.61353 0.38647 4 4 0 8 0 1 0.15 5(2) 1.80 31.61353 0.38647 4 4 0 8 0 1 0.15 6(1) 1.70 31.61353 0.38647 4 4 0 8 0 1 0.15 7(2) 1.70 31.61353 0.38647 4 4 0 8 0 1 0.15 8(1) 1.60 31.61353 0.38647 4 4 0 8 0 1 0.15 9(2) 1.60 31.61353 0.38647 4 4 0 8 0 1 0.15 10(1) 1.50 31.61353 0.38647 4 4 0 8 0 1 0.15 11(2) 1.50 31.61353 0.38647 4 4 0 8 0 1 0.15 12(1) 1.90 31.61353 0.38647 4 4 0 8 2 1 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99921 ( 99.990% of 8) Valence Lewis 23.61432 ( 98.393% of 24) ================== ============================ Total Lewis 31.61353 ( 98.792% of 32) ----------------------------------------------------- Valence non-Lewis 0.34182 ( 1.068% of 32) Rydberg non-Lewis 0.04464 ( 0.140% of 32) ================== ============================ Total non-Lewis 0.38647 ( 1.208% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99819) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0132 0.0000 0.0000 0.0000 0.0000 -0.0568 -0.0241 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0132 0.0000 0.0000 0.0000 0.0000 0.0568 -0.0241 0.0000 0.0000 0.0000 2. (1.99275) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 31.63%)p 2.16( 68.20%)d 0.01( 0.18%) 0.0000 -0.5584 0.0664 0.0018 0.0000 0.0000 0.8223 0.0422 0.0606 -0.0200 0.0000 0.0000 -0.0237 0.0304 0.0173 ( 50.00%) 0.7071* N 2 s( 31.63%)p 2.16( 68.20%)d 0.01( 0.18%) 0.0000 -0.5584 0.0664 0.0018 0.0000 0.0000 -0.8223 -0.0422 0.0606 -0.0200 0.0000 0.0000 0.0237 0.0304 0.0173 3. (1.99140) BD ( 1) N 1 - F 3 ( 34.36%) 0.5862* N 1 s( 16.00%)p 5.23( 83.64%)d 0.02( 0.35%) -0.0001 -0.3946 0.0655 -0.0067 0.0000 0.0000 -0.3294 -0.0671 0.8488 0.0542 0.0000 0.0000 0.0188 0.0024 -0.0564 ( 65.64%) 0.8102* F 3 s( 21.06%)p 3.74( 78.80%)d 0.01( 0.14%) 0.0000 -0.4582 0.0242 -0.0003 0.0000 0.0000 0.3424 -0.0036 -0.8189 0.0102 0.0000 0.0000 0.0267 0.0066 -0.0252 4. (1.99140) BD ( 1) N 2 - F 4 ( 34.36%) 0.5862* N 2 s( 16.00%)p 5.23( 83.64%)d 0.02( 0.35%) -0.0001 -0.3946 0.0655 -0.0067 0.0000 0.0000 0.3294 0.0671 0.8488 0.0542 0.0000 0.0000 -0.0188 0.0024 -0.0564 ( 65.64%) 0.8102* F 4 s( 21.06%)p 3.74( 78.80%)d 0.01( 0.14%) 0.0000 -0.4582 0.0242 -0.0003 0.0000 0.0000 -0.3424 0.0036 -0.8189 0.0102 0.0000 0.0000 -0.0267 0.0066 -0.0252 5. (1.99966) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99966) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99994) CR ( 1) F 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 1) F 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.95304) LP ( 1) N 1 s( 53.15%)p 0.88( 46.77%)d 0.00( 0.08%) -0.0002 0.7279 0.0411 -0.0004 0.0000 0.0000 0.4529 -0.0229 0.5109 -0.0318 0.0000 0.0000 -0.0232 0.0116 -0.0121 10. (1.95304) LP ( 1) N 2 s( 53.15%)p 0.88( 46.77%)d 0.00( 0.08%) -0.0002 0.7279 0.0411 -0.0004 0.0000 0.0000 -0.4529 0.0229 0.5109 -0.0318 0.0000 0.0000 0.0232 0.0116 -0.0121 11. (1.99554) LP ( 1) F 3 s( 72.17%)p 0.39( 27.82%)d 0.00( 0.01%) -0.0001 0.8495 0.0093 -0.0001 0.0000 0.0000 -0.1020 -0.0031 -0.5175 0.0038 0.0000 0.0000 -0.0025 -0.0021 -0.0079 12. (1.97836) LP ( 2) F 3 s( 6.82%)p13.65( 93.11%)d 0.01( 0.06%) -0.0001 0.2611 -0.0060 -0.0004 0.0000 0.0000 0.9335 0.0042 0.2442 -0.0006 0.0000 0.0000 0.0172 0.0113 0.0147 13. (1.89336) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0144 0.0276 0.0000 0.0000 0.0000 14. (1.99554) LP ( 1) F 4 s( 72.17%)p 0.39( 27.82%)d 0.00( 0.01%) -0.0001 0.8495 0.0093 -0.0001 0.0000 0.0000 0.1020 0.0031 -0.5175 0.0038 0.0000 0.0000 0.0025 -0.0021 -0.0079 15. (1.97836) LP ( 2) F 4 s( 6.82%)p13.65( 93.11%)d 0.01( 0.06%) -0.0001 0.2611 -0.0060 -0.0004 0.0000 0.0000 -0.9335 -0.0042 0.2442 -0.0006 0.0000 0.0000 -0.0172 0.0113 0.0147 16. (1.89336) LP ( 3) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0038 0.0000 0.0000 0.0000 0.0000 0.0144 0.0276 0.0000 0.0000 0.0000 17. (0.00763) RY*( 1) N 1 s( 1.62%)p54.53( 88.59%)d 6.02( 9.79%) 0.0000 0.0056 0.1168 0.0508 0.0000 0.0000 -0.0745 0.9107 0.0674 -0.2155 0.0000 0.0000 -0.2667 0.0202 0.1622 18. (0.00415) RY*( 2) N 1 s( 2.03%)p31.58( 64.06%)d16.72( 33.91%) 0.0000 0.0181 -0.0834 0.1140 0.0000 0.0000 0.0292 0.0741 -0.0174 0.7962 0.0000 0.0000 -0.5358 -0.1439 -0.1771 19. (0.00312) RY*( 3) N 1 s( 61.23%)p 0.24( 14.82%)d 0.39( 23.95%) 0.0000 0.0427 0.7783 0.0680 0.0000 0.0000 -0.0272 0.0116 -0.0589 0.3793 0.0000 0.0000 0.2952 0.2139 0.3265 20. (0.00258) RY*( 4) N 1 s( 0.00%)p 1.00( 2.86%)d33.95( 97.14%) 0.0000 0.0000 0.0000 0.0000 -0.0188 0.1681 0.0000 0.0000 0.0000 0.0000 -0.6739 0.7192 0.0000 0.0000 0.0000 21. (0.00031) RY*( 5) N 1 s( 0.00%)p 1.00( 77.04%)d 0.30( 22.96%) 0.0000 0.0000 0.0000 0.0000 -0.0116 0.8776 0.0000 0.0000 0.0000 0.0000 -0.2296 -0.4206 0.0000 0.0000 0.0000 22. (0.00006) RY*( 6) N 1 s( 33.27%)p 0.82( 27.34%)d 1.18( 39.39%) 23. (0.00001) RY*( 7) N 1 s( 87.17%)p 0.00( 0.34%)d 0.14( 12.48%) 24. (0.00002) RY*( 8) N 1 s( 5.55%)p 0.97( 5.36%)d16.07( 89.09%) 25. (0.00000) RY*( 9) N 1 s( 8.35%)p 0.11( 0.88%)d10.87( 90.77%) 26. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 20.48%)d 3.88( 79.52%) 27. (0.00763) RY*( 1) N 2 s( 1.62%)p54.53( 88.59%)d 6.02( 9.79%) 0.0000 0.0056 0.1168 0.0508 0.0000 0.0000 0.0745 -0.9107 0.0674 -0.2155 0.0000 0.0000 0.2667 0.0202 0.1622 28. (0.00415) RY*( 2) N 2 s( 2.03%)p31.58( 64.06%)d16.72( 33.91%) 0.0000 0.0181 -0.0834 0.1140 0.0000 0.0000 -0.0292 -0.0741 -0.0174 0.7962 0.0000 0.0000 0.5358 -0.1439 -0.1771 29. (0.00312) RY*( 3) N 2 s( 61.23%)p 0.24( 14.82%)d 0.39( 23.95%) 0.0000 0.0427 0.7783 0.0680 0.0000 0.0000 0.0272 -0.0116 -0.0589 0.3793 0.0000 0.0000 -0.2952 0.2139 0.3265 30. (0.00258) RY*( 4) N 2 s( 0.00%)p 1.00( 2.86%)d33.95( 97.14%) 0.0000 0.0000 0.0000 0.0000 -0.0188 0.1681 0.0000 0.0000 0.0000 0.0000 0.6739 0.7192 0.0000 0.0000 0.0000 31. (0.00031) RY*( 5) N 2 s( 0.00%)p 1.00( 77.04%)d 0.30( 22.96%) 0.0000 0.0000 0.0000 0.0000 -0.0116 0.8776 0.0000 0.0000 0.0000 0.0000 0.2296 -0.4206 0.0000 0.0000 0.0000 32. (0.00006) RY*( 6) N 2 s( 33.27%)p 0.82( 27.34%)d 1.18( 39.39%) 33. (0.00001) RY*( 7) N 2 s( 87.17%)p 0.00( 0.34%)d 0.14( 12.48%) 34. (0.00002) RY*( 8) N 2 s( 5.55%)p 0.97( 5.36%)d16.07( 89.09%) 35. (0.00000) RY*( 9) N 2 s( 8.35%)p 0.11( 0.88%)d10.87( 90.77%) 36. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 20.48%)d 3.88( 79.52%) 37. (0.00275) RY*( 1) F 3 s( 46.58%)p 0.71( 32.97%)d 0.44( 20.46%) 0.0000 0.0047 0.6819 -0.0287 0.0000 0.0000 -0.0117 -0.5691 0.0190 -0.0729 0.0000 0.0000 0.3217 0.2075 0.2408 38. (0.00105) RY*( 2) F 3 s( 0.00%)p 1.00( 68.59%)d 0.46( 31.41%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.8280 0.0000 0.0000 0.0000 0.0000 0.2969 -0.4754 0.0000 0.0000 0.0000 39. (0.00037) RY*( 3) F 3 s( 43.55%)p 0.71( 31.10%)d 0.58( 25.35%) 0.0000 0.0055 0.4830 0.4497 0.0000 0.0000 0.0056 0.1657 0.0275 0.5317 0.0000 0.0000 -0.0907 -0.2469 -0.4293 40. (0.00017) RY*( 4) F 3 s( 2.49%)p16.76( 41.79%)d22.34( 55.71%) 0.0000 -0.0018 0.1509 0.0466 0.0000 0.0000 -0.0136 0.5670 -0.0086 0.3100 0.0000 0.0000 0.0277 0.5599 0.4928 41. (0.00004) RY*( 5) F 3 s( 0.00%)p 1.00( 12.29%)d 7.14( 87.71%) 42. (0.00002) RY*( 6) F 3 s( 8.66%)p 0.43( 3.75%)d10.12( 87.60%) 43. (0.00002) RY*( 7) F 3 s( 5.64%)p 0.90( 5.07%)d15.84( 89.30%) 44. (0.00001) RY*( 8) F 3 s( 16.75%)p 4.65( 77.90%)d 0.32( 5.34%) 45. (0.00001) RY*( 9) F 3 s( 76.28%)p 0.10( 7.69%)d 0.21( 16.03%) 46. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 19.22%)d 4.20( 80.78%) 47. (0.00275) RY*( 1) F 4 s( 46.58%)p 0.71( 32.97%)d 0.44( 20.46%) 0.0000 0.0047 0.6819 -0.0287 0.0000 0.0000 0.0117 0.5691 0.0190 -0.0729 0.0000 0.0000 -0.3217 0.2075 0.2408 48. (0.00105) RY*( 2) F 4 s( 0.00%)p 1.00( 68.59%)d 0.46( 31.41%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.8280 0.0000 0.0000 0.0000 0.0000 -0.2969 -0.4754 0.0000 0.0000 0.0000 49. (0.00037) RY*( 3) F 4 s( 43.55%)p 0.71( 31.10%)d 0.58( 25.35%) 0.0000 0.0055 0.4830 0.4497 0.0000 0.0000 -0.0056 -0.1657 0.0275 0.5317 0.0000 0.0000 0.0907 -0.2469 -0.4293 50. (0.00017) RY*( 4) F 4 s( 2.49%)p16.76( 41.79%)d22.34( 55.71%) 0.0000 -0.0018 0.1509 0.0466 0.0000 0.0000 0.0136 -0.5670 -0.0086 0.3100 0.0000 0.0000 -0.0277 0.5599 0.4928 51. (0.00004) RY*( 5) F 4 s( 0.00%)p 1.00( 12.29%)d 7.14( 87.71%) 52. (0.00002) RY*( 6) F 4 s( 8.66%)p 0.43( 3.75%)d10.12( 87.60%) 53. (0.00002) RY*( 7) F 4 s( 5.64%)p 0.90( 5.07%)d15.84( 89.30%) 54. (0.00001) RY*( 8) F 4 s( 16.75%)p 4.65( 77.90%)d 0.32( 5.34%) 55. (0.00001) RY*( 9) F 4 s( 76.28%)p 0.10( 7.69%)d 0.21( 16.03%) 56. (0.00000) RY*(10) F 4 s( 0.00%)p 1.00( 19.22%)d 4.20( 80.78%) 57. (0.20715) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0132 0.0000 0.0000 0.0000 0.0000 -0.0568 -0.0241 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0132 0.0000 0.0000 0.0000 0.0000 0.0568 -0.0241 0.0000 0.0000 0.0000 58. (0.03789) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 31.63%)p 2.16( 68.20%)d 0.01( 0.18%) 0.0000 -0.5584 0.0664 0.0018 0.0000 0.0000 0.8223 0.0422 0.0606 -0.0200 0.0000 0.0000 -0.0237 0.0304 0.0173 ( 50.00%) -0.7071* N 2 s( 31.63%)p 2.16( 68.20%)d 0.01( 0.18%) 0.0000 -0.5584 0.0664 0.0018 0.0000 0.0000 -0.8223 -0.0422 0.0606 -0.0200 0.0000 0.0000 0.0237 0.0304 0.0173 59. (0.04839) BD*( 1) N 1 - F 3 ( 65.64%) 0.8102* N 1 s( 16.00%)p 5.23( 83.64%)d 0.02( 0.35%) -0.0001 -0.3946 0.0655 -0.0067 0.0000 0.0000 -0.3294 -0.0671 0.8488 0.0542 0.0000 0.0000 0.0188 0.0024 -0.0564 ( 34.36%) -0.5862* F 3 s( 21.06%)p 3.74( 78.80%)d 0.01( 0.14%) 0.0000 -0.4582 0.0242 -0.0003 0.0000 0.0000 0.3424 -0.0036 -0.8189 0.0102 0.0000 0.0000 0.0267 0.0066 -0.0252 60. (0.04839) BD*( 1) N 2 - F 4 ( 65.64%) 0.8102* N 2 s( 16.00%)p 5.23( 83.64%)d 0.02( 0.35%) -0.0001 -0.3946 0.0655 -0.0067 0.0000 0.0000 0.3294 0.0671 0.8488 0.0542 0.0000 0.0000 -0.0188 0.0024 -0.0564 ( 34.36%) -0.5862* F 4 s( 21.06%)p 3.74( 78.80%)d 0.01( 0.14%) 0.0000 -0.4582 0.0242 -0.0003 0.0000 0.0000 -0.3424 0.0036 -0.8189 0.0102 0.0000 0.0000 -0.0267 0.0066 -0.0252 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - N 2 90.0 270.0 92.7 270.0 2.7 92.7 90.0 2.7 9. LP ( 1) N 1 -- -- 41.9 90.0 -- -- -- -- 10. LP ( 1) N 2 -- -- 41.9 270.0 -- -- -- -- 11. LP ( 1) F 3 -- -- 168.4 270.0 -- -- -- -- 12. LP ( 2) F 3 -- -- 75.4 90.0 -- -- -- -- 13. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 1) F 4 -- -- 168.4 90.0 -- -- -- -- 15. LP ( 2) F 4 -- -- 75.4 270.0 -- -- -- -- 16. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 57. BD*( 1) N 1 - N 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 38. RY*( 2) F 3 1.01 1.85 0.039 1. BD ( 1) N 1 - N 2 / 48. RY*( 2) F 4 1.01 1.85 0.039 2. BD ( 2) N 1 - N 2 / 37. RY*( 1) F 3 1.02 2.70 0.047 2. BD ( 2) N 1 - N 2 / 47. RY*( 1) F 4 1.02 2.70 0.047 2. BD ( 2) N 1 - N 2 / 59. BD*( 1) N 1 - F 3 0.59 1.27 0.025 2. BD ( 2) N 1 - N 2 / 60. BD*( 1) N 2 - F 4 0.59 1.27 0.025 3. BD ( 1) N 1 - F 3 / 28. RY*( 2) N 2 0.92 2.31 0.041 3. BD ( 1) N 1 - F 3 / 58. BD*( 2) N 1 - N 2 0.61 1.56 0.028 3. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 2 - F 4 1.49 1.27 0.039 4. BD ( 1) N 2 - F 4 / 18. RY*( 2) N 1 0.92 2.31 0.041 4. BD ( 1) N 2 - F 4 / 58. BD*( 2) N 1 - N 2 0.61 1.56 0.028 4. BD ( 1) N 2 - F 4 / 59. BD*( 1) N 1 - F 3 1.49 1.27 0.039 5. CR ( 1) N 1 / 27. RY*( 1) N 2 2.36 15.22 0.170 5. CR ( 1) N 1 / 59. BD*( 1) N 1 - F 3 1.36 14.58 0.127 6. CR ( 1) N 2 / 17. RY*( 1) N 1 2.36 15.22 0.170 6. CR ( 1) N 2 / 60. BD*( 1) N 2 - F 4 1.36 14.58 0.127 7. CR ( 1) F 3 / 17. RY*( 1) N 1 0.79 25.42 0.126 7. CR ( 1) F 3 / 18. RY*( 2) N 1 0.65 25.82 0.116 8. CR ( 1) F 4 / 27. RY*( 1) N 2 0.79 25.42 0.126 8. CR ( 1) F 4 / 28. RY*( 2) N 2 0.65 25.82 0.116 9. LP ( 1) N 1 / 27. RY*( 1) N 2 3.64 1.39 0.064 9. LP ( 1) N 1 / 28. RY*( 2) N 2 1.06 1.78 0.039 9. LP ( 1) N 1 / 37. RY*( 1) F 3 0.70 2.17 0.035 9. LP ( 1) N 1 / 59. BD*( 1) N 1 - F 3 0.70 0.74 0.020 9. LP ( 1) N 1 / 60. BD*( 1) N 2 - F 4 11.64 0.74 0.083 10. LP ( 1) N 2 / 17. RY*( 1) N 1 3.64 1.39 0.064 10. LP ( 1) N 2 / 18. RY*( 2) N 1 1.06 1.78 0.039 10. LP ( 1) N 2 / 47. RY*( 1) F 4 0.70 2.17 0.035 10. LP ( 1) N 2 / 59. BD*( 1) N 1 - F 3 11.64 0.74 0.083 10. LP ( 1) N 2 / 60. BD*( 1) N 2 - F 4 0.70 0.74 0.020 11. LP ( 1) F 3 / 17. RY*( 1) N 1 1.21 1.94 0.043 11. LP ( 1) F 3 / 18. RY*( 2) N 1 0.91 2.34 0.041 11. LP ( 1) F 3 / 19. RY*( 3) N 1 1.86 2.42 0.060 12. LP ( 2) F 3 / 18. RY*( 2) N 1 2.36 1.78 0.058 12. LP ( 2) F 3 / 19. RY*( 3) N 1 0.58 1.86 0.029 12. LP ( 2) F 3 / 58. BD*( 2) N 1 - N 2 8.53 1.03 0.084 13. LP ( 3) F 3 / 20. RY*( 4) N 1 2.27 2.41 0.068 13. LP ( 3) F 3 / 21. RY*( 5) N 1 0.69 1.38 0.028 13. LP ( 3) F 3 / 57. BD*( 1) N 1 - N 2 28.67 0.38 0.096 14. LP ( 1) F 4 / 27. RY*( 1) N 2 1.21 1.94 0.043 14. LP ( 1) F 4 / 28. RY*( 2) N 2 0.91 2.34 0.041 14. LP ( 1) F 4 / 29. RY*( 3) N 2 1.86 2.42 0.060 15. LP ( 2) F 4 / 28. RY*( 2) N 2 2.36 1.78 0.058 15. LP ( 2) F 4 / 29. RY*( 3) N 2 0.58 1.86 0.029 15. LP ( 2) F 4 / 58. BD*( 2) N 1 - N 2 8.53 1.03 0.084 16. LP ( 3) F 4 / 30. RY*( 4) N 2 2.27 2.41 0.068 16. LP ( 3) F 4 / 31. RY*( 5) N 2 0.69 1.38 0.028 16. LP ( 3) F 4 / 57. BD*( 1) N 1 - N 2 28.67 0.38 0.096 57. BD*( 1) N 1 - N 2 / 20. RY*( 4) N 1 0.62 2.03 0.098 57. BD*( 1) N 1 - N 2 / 21. RY*( 5) N 1 1.15 1.00 0.094 57. BD*( 1) N 1 - N 2 / 30. RY*( 4) N 2 0.62 2.03 0.098 57. BD*( 1) N 1 - N 2 / 31. RY*( 5) N 2 1.15 1.00 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2N2) 1. BD ( 1) N 1 - N 2 1.99819 -0.45395 38(v),48(v) 2. BD ( 2) N 1 - N 2 1.99275 -1.05812 37(v),47(v),59(g),60(g) 3. BD ( 1) N 1 - F 3 1.99140 -1.05728 60(v),28(v),58(g) 4. BD ( 1) N 2 - F 4 1.99140 -1.05728 59(v),18(v),58(g) 5. CR ( 1) N 1 1.99966 -14.36645 27(v),59(g) 6. CR ( 1) N 2 1.99966 -14.36645 17(v),60(g) 7. CR ( 1) F 3 1.99994 -24.56059 17(v),18(v) 8. CR ( 1) F 4 1.99994 -24.56059 27(v),28(v) 9. LP ( 1) N 1 1.95304 -0.52935 60(v),27(v),28(v),37(v) 59(g) 10. LP ( 1) N 2 1.95304 -0.52935 59(v),17(v),18(v),47(v) 60(g) 11. LP ( 1) F 3 1.99554 -1.08565 19(v),17(v),18(v) 12. LP ( 2) F 3 1.97836 -0.52272 58(v),18(v),19(v) 13. LP ( 3) F 3 1.89336 -0.46515 57(v),20(v),21(v) 14. LP ( 1) F 4 1.99554 -1.08565 29(v),27(v),28(v) 15. LP ( 2) F 4 1.97836 -0.52272 58(v),28(v),29(v) 16. LP ( 3) F 4 1.89336 -0.46515 57(v),30(v),31(v) 17. RY*( 1) N 1 0.00763 0.85807 18. RY*( 2) N 1 0.00415 1.25447 19. RY*( 3) N 1 0.00312 1.33472 20. RY*( 4) N 1 0.00258 1.94249 21. RY*( 5) N 1 0.00031 0.91372 22. RY*( 6) N 1 0.00006 1.81116 23. RY*( 7) N 1 0.00001 2.97318 24. RY*( 8) N 1 0.00002 2.32794 25. RY*( 9) N 1 0.00000 2.30516 26. RY*( 10) N 1 0.00000 1.66724 27. RY*( 1) N 2 0.00763 0.85807 28. RY*( 2) N 2 0.00415 1.25447 29. RY*( 3) N 2 0.00312 1.33472 30. RY*( 4) N 2 0.00258 1.94249 31. RY*( 5) N 2 0.00031 0.91372 32. RY*( 6) N 2 0.00006 1.81116 33. RY*( 7) N 2 0.00001 2.97318 34. RY*( 8) N 2 0.00002 2.32794 35. RY*( 9) N 2 0.00000 2.30516 36. RY*( 10) N 2 0.00000 1.66724 37. RY*( 1) F 3 0.00275 1.64310 38. RY*( 2) F 3 0.00105 1.39879 39. RY*( 3) F 3 0.00037 1.80298 40. RY*( 4) F 3 0.00017 1.86893 41. RY*( 5) F 3 0.00004 1.75297 42. RY*( 6) F 3 0.00002 2.41965 43. RY*( 7) F 3 0.00002 2.17795 44. RY*( 8) F 3 0.00001 1.93465 45. RY*( 9) F 3 0.00001 2.82717 46. RY*( 10) F 3 0.00000 1.83610 47. RY*( 1) F 4 0.00275 1.64310 48. RY*( 2) F 4 0.00105 1.39879 49. RY*( 3) F 4 0.00037 1.80298 50. RY*( 4) F 4 0.00017 1.86893 51. RY*( 5) F 4 0.00004 1.75297 52. RY*( 6) F 4 0.00002 2.41965 53. RY*( 7) F 4 0.00002 2.17795 54. RY*( 8) F 4 0.00001 1.93465 55. RY*( 9) F 4 0.00001 2.82717 56. RY*( 10) F 4 0.00000 1.83610 57. BD*( 1) N 1 - N 2 0.20715 -0.08464 21(g),31(g),20(g),30(g) 58. BD*( 2) N 1 - N 2 0.03789 0.50609 59. BD*( 1) N 1 - F 3 0.04839 0.21107 60. BD*( 1) N 2 - F 4 0.04839 0.21107 ------------------------------- Total Lewis 31.61353 ( 98.7923%) Valence non-Lewis 0.34182 ( 1.0682%) Rydberg non-Lewis 0.04464 ( 0.1395%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 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 0.036198247 0.081819377 2 7 0.000000000 -0.036198247 0.081819377 3 9 0.000000000 -0.041432914 -0.081819377 4 9 0.000000000 0.041432914 -0.081819377 ------------------------------------------------------------------- Cartesian Forces: Max 0.081819377 RMS 0.052306501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091497630 RMS 0.053588995 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 0.86725 R2 0.00000 0.73068 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 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03401 ITU= 0 Eigenvalues --- 0.03401 0.25000 0.25000 0.73068 0.73068 Eigenvalues --- 0.86725 RFO step: Lambda=-2.38982414D-02 EMin= 3.40051284D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10140604 RMS(Int)= 0.00218901 Iteration 2 RMS(Cart)= 0.00478388 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.67D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34480 0.00523 0.00000 0.00587 0.00587 2.35068 R2 2.41885 0.09150 0.00000 0.12126 0.12126 2.54011 R3 2.41885 0.09150 0.00000 0.12126 0.12126 2.54011 A1 1.97116 0.01516 0.00000 0.05535 0.05535 2.02650 A2 1.97116 0.01516 0.00000 0.05535 0.05535 2.02650 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.091498 0.000015 NO RMS Force 0.053589 0.000010 NO Maximum Displacement 0.178088 0.000060 NO RMS Displacement 0.105112 0.000040 NO Predicted change in Energy=-1.237412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.621962 0.677174 2 7 0 0.000000 0.621962 0.677174 3 9 0 0.000000 -1.213527 -0.529820 4 9 0 0.000000 1.213527 -0.529820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.243924 0.000000 3 F 1.344166 2.196782 0.000000 4 F 2.196782 1.344166 2.427054 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.621962 0.678934 2 7 0 0.000000 -0.621962 0.678934 3 9 0 0.000000 1.213527 -0.528060 4 9 0 0.000000 -1.213527 -0.528060 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5164309 7.5667212 5.5980464 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.4617794363 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 3.53D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\10-04-25\LAM_N2F2_OPT_POP.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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) 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=2566062. 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) = -309.008811085 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.032902209 0.028399761 2 7 0.000000000 -0.032902209 0.028399761 3 9 0.000000000 -0.005810614 -0.028399761 4 9 0.000000000 0.005810614 -0.028399761 ------------------------------------------------------------------- Cartesian Forces: Max 0.032902209 RMS 0.021328429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028058797 RMS 0.022333265 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= -1.35D-02 DEPred=-1.24D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6578D-01 Trust test= 1.09D+00 RLast= 1.89D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.92027 R2 0.08667 0.59862 R3 0.08667 -0.13207 0.59862 A1 0.05331 0.05743 0.05743 0.30038 A2 0.05331 0.05743 0.05743 0.05038 0.30038 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03401 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03401 0.25000 0.28003 0.48924 0.73068 Eigenvalues --- 0.96831 RFO step: Lambda=-7.69272566D-03 EMin= 3.40051284D-02 Quartic linear search produced a step of 0.33407. Iteration 1 RMS(Cart)= 0.09957684 RMS(Int)= 0.00300138 Iteration 2 RMS(Cart)= 0.00700584 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.02D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35068 -0.02709 0.00196 -0.04104 -0.03908 2.31160 R2 2.54011 0.02806 0.04051 0.05631 0.09682 2.63693 R3 2.54011 0.02806 0.04051 0.05631 0.09682 2.63693 A1 2.02650 -0.01849 0.01849 -0.08687 -0.06838 1.95812 A2 2.02650 -0.01849 0.01849 -0.08687 -0.06838 1.95812 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.028059 0.000015 NO RMS Force 0.022333 0.000010 NO Maximum Displacement 0.141435 0.000060 NO RMS Displacement 0.105354 0.000040 NO Predicted change in Energy=-4.196892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.611622 0.719694 2 7 0 0.000000 0.611622 0.719694 3 9 0 0.000000 -1.138683 -0.572340 4 9 0 0.000000 1.138683 -0.572340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.223244 0.000000 3 F 1.395402 2.175528 0.000000 4 F 2.175528 1.395402 2.277366 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.611622 0.726769 2 7 0 0.000000 -0.611622 0.726769 3 9 0 0.000000 1.138683 -0.565265 4 9 0 0.000000 -1.138683 -0.565265 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7772438 8.4591906 5.8319045 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.4501706045 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 3.52D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\10-04-25\LAM_N2F2_OPT_POP.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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) 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=2566062. 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) = -309.011626155 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.003815628 -0.005056779 2 7 0.000000000 -0.003815628 -0.005056779 3 9 0.000000000 -0.007033506 0.005056779 4 9 0.000000000 0.007033506 0.005056779 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033506 RMS 0.004381234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022209502 RMS 0.012942722 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= -2.82D-03 DEPred=-4.20D-03 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.4853D-01 5.1639D-01 Trust test= 6.71D-01 RLast= 1.72D-01 DXMaxT set to 5.16D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.92978 R2 0.09537 0.52787 R3 0.09537 -0.20281 0.52787 A1 0.09098 -0.01710 -0.01710 0.37240 A2 0.09098 -0.01710 -0.01710 0.12240 0.37240 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03401 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03401 0.25000 0.27783 0.48438 0.73068 Eigenvalues --- 0.98742 RFO step: Lambda=-1.02839723D-03 EMin= 3.40051284D-02 Quartic linear search produced a step of -0.27487. Iteration 1 RMS(Cart)= 0.06505698 RMS(Int)= 0.00156635 Iteration 2 RMS(Cart)= 0.00115771 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.65D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31160 0.00322 0.01074 -0.01655 -0.00581 2.30579 R2 2.63693 -0.00203 -0.02661 0.02778 0.00116 2.63809 R3 2.63693 -0.00203 -0.02661 0.02778 0.00116 2.63809 A1 1.95812 0.02221 0.01880 0.02672 0.04552 2.00364 A2 1.95812 0.02221 0.01880 0.02672 0.04552 2.00364 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022210 0.000015 NO RMS Force 0.012943 0.000010 NO Maximum Displacement 0.107653 0.000060 NO RMS Displacement 0.065045 0.000040 NO Predicted change in Energy=-1.010173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.610085 0.707313 2 7 0 0.000000 0.610085 0.707313 3 9 0 0.000000 -1.195651 -0.559959 4 9 0 0.000000 1.195651 -0.559959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.220171 0.000000 3 F 1.396018 2.206051 0.000000 4 F 2.206051 1.396018 2.391301 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.610085 0.712841 2 7 0 0.000000 -0.610085 0.712841 3 9 0 0.000000 1.195651 -0.554432 4 9 0 0.000000 -1.195651 -0.554432 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5182117 7.8058662 5.5759082 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1616481015 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 3.62D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\10-04-25\LAM_N2F2_OPT_POP.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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) 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=2566062. 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) = -309.012342752 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000898783 -0.001852188 2 7 0.000000000 -0.000898783 -0.001852188 3 9 0.000000000 0.002864523 0.001852188 4 9 0.000000000 -0.002864523 0.001852188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864523 RMS 0.001626576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004810402 RMS 0.003583869 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= -7.17D-04 DEPred=-1.01D-03 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.6846D-01 1.9397D-01 Trust test= 7.09D-01 RLast= 6.47D-02 DXMaxT set to 5.16D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.92544 R2 0.11290 0.55189 R3 0.11290 -0.17879 0.55189 A1 0.13283 0.01185 0.01185 0.42997 A2 0.13283 0.01185 0.01185 0.17997 0.42997 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03401 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03401 0.25000 0.32735 0.53248 0.73068 Eigenvalues --- 1.04865 RFO step: Lambda=-4.04420592D-05 EMin= 3.40051284D-02 Quartic linear search produced a step of -0.20264. Iteration 1 RMS(Cart)= 0.01402625 RMS(Int)= 0.00006207 Iteration 2 RMS(Cart)= 0.00005062 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30579 -0.00376 0.00118 -0.00080 0.00038 2.30617 R2 2.63809 -0.00288 -0.00024 -0.00709 -0.00733 2.63077 R3 2.63809 -0.00288 -0.00024 -0.00709 -0.00733 2.63077 A1 2.00364 -0.00481 -0.00922 0.00033 -0.00890 1.99474 A2 2.00364 -0.00481 -0.00922 0.00033 -0.00890 1.99474 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004810 0.000015 NO RMS Force 0.003584 0.000010 NO Maximum Displacement 0.024172 0.000060 NO RMS Displacement 0.014013 0.000040 NO Predicted change in Energy=-5.647430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.610185 0.708126 2 7 0 0.000000 0.610185 0.708126 3 9 0 0.000000 -1.182859 -0.560772 4 9 0 0.000000 1.182859 -0.560772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.220370 0.000000 3 F 1.392141 2.196613 0.000000 4 F 2.196613 1.392141 2.365718 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.610185 0.713755 2 7 0 0.000000 -0.610185 0.713755 3 9 0 0.000000 1.182859 -0.555143 4 9 0 0.000000 -1.182859 -0.555143 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4682366 7.9473542 5.6435396 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6148780632 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 3.57D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\10-04-25\LAM_N2F2_OPT_POP.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) 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=2566062. 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) = -309.012411479 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000899779 -0.000549674 2 7 0.000000000 -0.000899779 -0.000549674 3 9 0.000000000 0.000275375 0.000549674 4 9 0.000000000 -0.000275375 0.000549674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899779 RMS 0.000498283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175154 RMS 0.000597810 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.87D-05 DEPred=-5.65D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.6846D-01 4.8905D-02 Trust test= 1.22D+00 RLast= 1.63D-02 DXMaxT set to 5.16D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.85454 R2 0.07847 0.53725 R3 0.07847 -0.19343 0.53725 A1 0.09894 -0.01240 -0.01240 0.40400 A2 0.09894 -0.01240 -0.01240 0.15400 0.40400 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03401 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03401 0.25000 0.30806 0.52272 0.73068 Eigenvalues --- 0.92557 RFO step: Lambda=-2.36360621D-06 EMin= 3.40051284D-02 Quartic linear search produced a step of 0.08034. Iteration 1 RMS(Cart)= 0.00091103 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30617 -0.00118 0.00003 -0.00114 -0.00111 2.30506 R2 2.63077 -0.00061 -0.00059 -0.00092 -0.00150 2.62926 R3 2.63077 -0.00061 -0.00059 -0.00092 -0.00150 2.62926 A1 1.99474 -0.00007 -0.00071 0.00075 0.00003 1.99478 A2 1.99474 -0.00007 -0.00071 0.00075 0.00003 1.99478 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001175 0.000015 NO RMS Force 0.000598 0.000010 NO Maximum Displacement 0.001093 0.000060 NO RMS Displacement 0.000911 0.000040 NO Predicted change in Energy=-1.585893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.609892 0.707754 2 7 0 0.000000 0.609892 0.707754 3 9 0 0.000000 -1.182281 -0.560400 4 9 0 0.000000 1.182281 -0.560400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219784 0.000000 3 F 1.391346 2.195472 0.000000 4 F 2.195472 1.391346 2.364561 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.609892 0.713337 2 7 0 0.000000 -0.609892 0.713337 3 9 0 0.000000 1.182281 -0.554817 4 9 0 0.000000 -1.182281 -0.554817 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4910925 7.9551089 5.6493706 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6771170333 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 3.57D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\10-04-25\LAM_N2F2_OPT_POP.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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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) = -309.012413247 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000100388 -0.000087836 2 7 0.000000000 -0.000100388 -0.000087836 3 9 0.000000000 0.000013653 0.000087836 4 9 0.000000000 -0.000013653 0.000087836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100388 RMS 0.000065440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114041 RMS 0.000076861 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.77D-06 DEPred=-1.59D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-03 DXNew= 8.6846D-01 7.1940D-03 Trust test= 1.11D+00 RLast= 2.40D-03 DXMaxT set to 5.16D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.81523 R2 0.05553 0.52069 R3 0.05553 -0.20999 0.52069 A1 0.12930 0.00114 0.00114 0.41039 A2 0.12930 0.00114 0.00114 0.16039 0.41039 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03401 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.03401 0.25000 0.29578 0.47985 0.73068 Eigenvalues --- 0.92110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.51788944D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16146 -0.16146 Iteration 1 RMS(Cart)= 0.00018935 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30506 -0.00011 -0.00018 0.00003 -0.00015 2.30491 R2 2.62926 -0.00009 -0.00024 -0.00001 -0.00025 2.62901 R3 2.62926 -0.00009 -0.00024 -0.00001 -0.00025 2.62901 A1 1.99478 0.00006 0.00001 0.00014 0.00014 1.99492 A2 1.99478 0.00006 0.00001 0.00014 0.00014 1.99492 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000114 0.000015 NO RMS Force 0.000077 0.000010 NO Maximum Displacement 0.000192 0.000060 NO RMS Displacement 0.000189 0.000040 NO Predicted change in Energy=-3.904365D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.609852 0.707653 2 7 0 0.000000 0.609852 0.707653 3 9 0 0.000000 -1.182369 -0.560298 4 9 0 0.000000 1.182369 -0.560298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219704 0.000000 3 F 1.391214 2.195394 0.000000 4 F 2.195394 1.391214 2.364739 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.609852 0.713222 2 7 0 0.000000 -0.609852 0.713222 3 9 0 0.000000 1.182369 -0.554728 4 9 0 0.000000 -1.182369 -0.554728 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4973386 7.9542825 5.6494784 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6827820460 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 3.57D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\10-04-25\LAM_N2F2_OPT_POP.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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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) = -309.012413286 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000006159 -0.000002425 2 7 0.000000000 0.000006159 -0.000002425 3 9 0.000000000 -0.000000495 0.000002425 4 9 0.000000000 0.000000495 0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000002885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006654 RMS 0.000003682 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.96D-08 DEPred=-3.90D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.35D-04 DXMaxT set to 5.16D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.82027 R2 0.06746 0.51544 R3 0.06746 -0.21524 0.51544 A1 0.12954 0.00527 0.00527 0.40448 A2 0.12954 0.00527 0.00527 0.15448 0.40448 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03401 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.03401 0.25000 0.28111 0.47083 0.73068 Eigenvalues --- 0.92749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.22432881D-10. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.40051284D-02 Quartic linear search produced a step of 0.01420. Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30491 0.00001 0.00000 0.00001 0.00001 2.30491 R2 2.62901 0.00000 0.00000 -0.00001 -0.00001 2.62900 R3 2.62901 0.00000 0.00000 -0.00001 -0.00001 2.62900 A1 1.99492 0.00000 0.00000 0.00000 0.00001 1.99493 A2 1.99492 0.00000 0.00000 0.00000 0.00001 1.99493 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-6.324653D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2197 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3912 -DE/DX = 0.0 ! ! R3 R(2,4) 1.3912 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3006 -DE/DX = 0.0 ! ! A2 A(1,2,4) 114.3006 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.609852 0.707653 2 7 0 0.000000 0.609852 0.707653 3 9 0 0.000000 -1.182369 -0.560298 4 9 0 0.000000 1.182369 -0.560298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219704 0.000000 3 F 1.391214 2.195394 0.000000 4 F 2.195394 1.391214 2.364739 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.609852 0.713222 2 7 0 0.000000 -0.609852 0.713222 3 9 0 0.000000 1.182369 -0.554728 4 9 0 0.000000 -1.182369 -0.554728 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4973386 7.9542825 5.6494784 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76458 -24.76458 -14.51927 -14.51865 -1.30357 Alpha occ. eigenvalues -- -1.24918 -1.05611 -0.69599 -0.62245 -0.54835 Alpha occ. eigenvalues -- -0.54638 -0.47202 -0.45010 -0.38573 -0.38021 Alpha occ. eigenvalues -- -0.37454 Alpha virt. eigenvalues -- -0.08646 -0.05095 0.12813 0.34099 0.57122 Alpha virt. eigenvalues -- 0.60171 0.60884 0.62663 0.65949 0.70474 Alpha virt. eigenvalues -- 0.72655 1.00662 1.07141 1.07547 1.10668 Alpha virt. eigenvalues -- 1.19403 1.23358 1.35576 1.36448 1.38744 Alpha virt. eigenvalues -- 1.40876 1.49548 1.54899 1.76629 1.78603 Alpha virt. eigenvalues -- 1.80614 1.81971 1.82451 1.84321 1.95906 Alpha virt. eigenvalues -- 2.15983 2.17919 2.24049 2.36656 2.39274 Alpha virt. eigenvalues -- 2.55553 2.59516 2.81492 2.84344 3.09880 Alpha virt. eigenvalues -- 3.37053 3.78041 3.83381 4.33336 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -24.76458 -24.76458 -14.51927 -14.51865 -1.30357 1 1 N 1S 0.00000 -0.00001 0.70207 0.70208 -0.08135 2 2S 0.00010 -0.00005 0.02450 0.02401 0.17624 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00017 0.00006 -0.00090 -0.00104 -0.04588 5 2PZ -0.00030 -0.00031 -0.00108 -0.00113 -0.07752 6 3S -0.00031 0.00017 0.00194 0.00361 0.08666 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00005 -0.00039 0.00042 -0.00079 -0.00900 9 3PZ 0.00000 -0.00007 0.00029 0.00061 -0.01150 10 4XX -0.00001 -0.00006 -0.00556 -0.00578 -0.00873 11 4YY 0.00002 0.00026 -0.00569 -0.00472 0.00514 12 4ZZ 0.00034 0.00041 -0.00548 -0.00571 0.00678 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00019 -0.00018 -0.00009 0.00006 -0.00168 16 2 N 1S 0.00000 0.00001 0.70207 -0.70208 -0.08135 17 2S 0.00010 0.00005 0.02450 -0.02401 0.17624 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00017 0.00006 0.00090 -0.00104 0.04588 20 2PZ -0.00030 0.00031 -0.00108 0.00113 -0.07752 21 3S -0.00031 -0.00017 0.00194 -0.00361 0.08666 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00005 -0.00039 -0.00042 -0.00079 0.00900 24 3PZ 0.00000 0.00007 0.00029 -0.00061 -0.01150 25 4XX -0.00001 0.00006 -0.00556 0.00578 -0.00873 26 4YY 0.00002 -0.00026 -0.00569 0.00472 0.00514 27 4ZZ 0.00034 -0.00041 -0.00548 0.00571 0.00678 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00019 -0.00018 0.00009 0.00006 0.00168 31 3 F 1S 0.70223 0.70218 0.00000 0.00002 -0.13416 32 2S 0.01419 0.01392 0.00020 0.00027 0.30519 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00027 -0.00019 -0.00003 -0.00011 -0.03814 35 2PZ 0.00046 0.00047 0.00013 0.00017 0.06097 36 3S 0.00964 0.01036 -0.00036 -0.00044 0.26307 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00025 0.00003 -0.00004 0.00010 -0.02189 39 3PZ -0.00028 -0.00034 -0.00014 -0.00007 0.03470 40 4XX -0.00538 -0.00563 0.00010 0.00022 0.00476 41 4YY -0.00551 -0.00557 0.00009 0.00013 0.01035 42 4ZZ -0.00561 -0.00588 -0.00005 0.00007 0.02094 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00012 0.00016 0.00009 0.00008 -0.01071 46 4 F 1S 0.70223 -0.70218 0.00000 -0.00002 -0.13416 47 2S 0.01419 -0.01392 0.00020 -0.00027 0.30519 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00027 -0.00019 0.00003 -0.00011 0.03814 50 2PZ 0.00046 -0.00047 0.00013 -0.00017 0.06097 51 3S 0.00964 -0.01036 -0.00036 0.00044 0.26307 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00025 0.00003 0.00004 0.00010 0.02189 54 3PZ -0.00028 0.00034 -0.00014 0.00007 0.03470 55 4XX -0.00538 0.00563 0.00010 -0.00022 0.00476 56 4YY -0.00551 0.00557 0.00009 -0.00013 0.01035 57 4ZZ -0.00561 0.00588 -0.00005 -0.00007 0.02094 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00012 0.00016 -0.00009 0.00008 0.01071 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -1.24918 -1.05611 -0.69599 -0.62245 -0.54835 1 1 N 1S -0.03991 -0.12761 -0.11450 -0.00730 0.00000 2 2S 0.08396 0.29124 0.26442 0.01811 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.32295 4 2PY 0.04498 -0.22070 0.13663 0.22790 0.00000 5 2PZ -0.06625 0.01893 -0.07361 -0.22417 0.00000 6 3S 0.04885 0.18030 0.34369 0.02737 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.16986 8 3PY 0.00274 -0.04291 0.00666 0.06630 0.00000 9 3PZ -0.00175 0.00010 -0.01716 -0.07364 0.00000 10 4XX -0.00474 -0.00944 -0.00523 -0.00040 0.00000 11 4YY -0.00908 0.02071 -0.01930 -0.01382 0.00000 12 4ZZ 0.01199 -0.01703 0.00687 0.02198 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.02079 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01849 15 4YZ -0.00997 0.00591 -0.01087 0.00223 0.00000 16 2 N 1S 0.03991 -0.12761 0.11450 -0.00730 0.00000 17 2S -0.08396 0.29124 -0.26442 0.01811 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.32295 19 2PY 0.04498 0.22070 0.13663 -0.22790 0.00000 20 2PZ 0.06625 0.01893 0.07361 -0.22417 0.00000 21 3S -0.04885 0.18030 -0.34369 0.02737 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.16986 23 3PY 0.00274 0.04291 0.00666 -0.06630 0.00000 24 3PZ 0.00175 0.00010 0.01716 -0.07364 0.00000 25 4XX 0.00474 -0.00944 0.00523 -0.00040 0.00000 26 4YY 0.00908 0.02071 0.01930 -0.01382 0.00000 27 4ZZ -0.01199 -0.01703 -0.00687 0.02198 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.02079 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01849 30 4YZ -0.00997 -0.00591 -0.01087 -0.00223 0.00000 31 3 F 1S -0.15773 0.08954 0.06360 0.05008 0.00000 32 2S 0.35577 -0.19633 -0.13347 -0.09132 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.30085 34 2PY -0.02518 -0.02400 -0.08651 -0.11935 0.00000 35 2PZ 0.05939 0.02197 0.26107 0.31560 0.00000 36 3S 0.33199 -0.23520 -0.22719 -0.20457 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.19702 38 3PY -0.01642 -0.00652 -0.05028 -0.06931 0.00000 39 3PZ 0.03699 0.01039 0.14856 0.18971 0.00000 40 4XX 0.00419 -0.00115 -0.00212 0.00412 0.00000 41 4YY 0.00664 0.00144 0.00199 0.00661 0.00000 42 4ZZ 0.01933 0.00349 0.02170 0.02570 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00972 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01470 45 4YZ -0.00919 -0.00485 -0.00914 -0.00976 0.00000 46 4 F 1S 0.15773 0.08954 -0.06360 0.05008 0.00000 47 2S -0.35577 -0.19633 0.13347 -0.09132 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.30085 49 2PY -0.02518 0.02400 -0.08651 0.11935 0.00000 50 2PZ -0.05939 0.02197 -0.26107 0.31560 0.00000 51 3S -0.33199 -0.23520 0.22719 -0.20457 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.19702 53 3PY -0.01642 0.00652 -0.05028 0.06931 0.00000 54 3PZ -0.03699 0.01039 -0.14856 0.18971 0.00000 55 4XX -0.00419 -0.00115 0.00212 0.00412 0.00000 56 4YY -0.00664 0.00144 -0.00199 0.00661 0.00000 57 4ZZ -0.01933 0.00349 -0.02170 0.02570 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00972 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01470 60 4YZ -0.00919 0.00485 -0.00914 0.00976 0.00000 11 12 13 14 15 (A1)--O (A2)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -0.54638 -0.47202 -0.45010 -0.38573 -0.38021 1 1 N 1S -0.04217 0.00000 -0.02678 0.03356 0.00000 2 2S 0.09218 0.00000 0.05994 -0.04722 0.00000 3 2PX 0.00000 0.11952 0.00000 0.00000 -0.33438 4 2PY 0.19425 0.00000 0.07198 -0.29467 0.00000 5 2PZ 0.19157 0.00000 0.13544 -0.23360 0.00000 6 3S 0.15714 0.00000 0.06090 -0.19144 0.00000 7 3PX 0.00000 0.09522 0.00000 0.00000 -0.18010 8 3PY 0.09269 0.00000 0.09904 -0.11318 0.00000 9 3PZ 0.09729 0.00000 0.04825 -0.13046 0.00000 10 4XX 0.00480 0.00000 0.00190 -0.00210 0.00000 11 4YY -0.00008 0.00000 0.00306 0.02227 0.00000 12 4ZZ -0.01295 0.00000 -0.01768 -0.00077 0.00000 13 4XY 0.00000 0.00729 0.00000 0.00000 0.03233 14 4XZ 0.00000 -0.01590 0.00000 0.00000 -0.00443 15 4YZ -0.02732 0.00000 -0.00469 0.01704 0.00000 16 2 N 1S -0.04217 0.00000 0.02678 0.03356 0.00000 17 2S 0.09218 0.00000 -0.05994 -0.04722 0.00000 18 2PX 0.00000 -0.11952 0.00000 0.00000 -0.33438 19 2PY -0.19425 0.00000 0.07198 0.29467 0.00000 20 2PZ 0.19157 0.00000 -0.13544 -0.23360 0.00000 21 3S 0.15714 0.00000 -0.06090 -0.19144 0.00000 22 3PX 0.00000 -0.09522 0.00000 0.00000 -0.18010 23 3PY -0.09269 0.00000 0.09904 0.11318 0.00000 24 3PZ 0.09729 0.00000 -0.04825 -0.13046 0.00000 25 4XX 0.00480 0.00000 -0.00190 -0.00210 0.00000 26 4YY -0.00008 0.00000 -0.00306 0.02227 0.00000 27 4ZZ -0.01295 0.00000 0.01768 -0.00077 0.00000 28 4XY 0.00000 0.00729 0.00000 0.00000 -0.03233 29 4XZ 0.00000 0.01590 0.00000 0.00000 -0.00443 30 4YZ 0.02732 0.00000 -0.00469 -0.01704 0.00000 31 3 F 1S -0.00432 0.00000 0.00032 -0.00189 0.00000 32 2S 0.01719 0.00000 -0.01366 0.02187 0.00000 33 2PX 0.00000 0.45754 0.00000 0.00000 0.37353 34 2PY 0.30647 0.00000 0.45580 0.30401 0.00000 35 2PZ 0.12257 0.00000 0.04009 0.13316 0.00000 36 3S 0.00092 0.00000 0.00835 -0.03021 0.00000 37 3PX 0.00000 0.30397 0.00000 0.00000 0.27194 38 3PY 0.20738 0.00000 0.29961 0.22508 0.00000 39 3PZ 0.07900 0.00000 0.01556 0.09562 0.00000 40 4XX 0.00529 0.00000 -0.00399 0.00747 0.00000 41 4YY -0.01224 0.00000 -0.01212 0.00379 0.00000 42 4ZZ 0.01460 0.00000 -0.00241 0.00994 0.00000 43 4XY 0.00000 -0.00643 0.00000 0.00000 -0.00260 44 4XZ 0.00000 0.01520 0.00000 0.00000 0.00243 45 4YZ 0.01006 0.00000 0.01447 -0.00206 0.00000 46 4 F 1S -0.00432 0.00000 -0.00032 -0.00189 0.00000 47 2S 0.01719 0.00000 0.01366 0.02187 0.00000 48 2PX 0.00000 -0.45754 0.00000 0.00000 0.37353 49 2PY -0.30647 0.00000 0.45580 -0.30401 0.00000 50 2PZ 0.12257 0.00000 -0.04009 0.13316 0.00000 51 3S 0.00092 0.00000 -0.00835 -0.03021 0.00000 52 3PX 0.00000 -0.30397 0.00000 0.00000 0.27194 53 3PY -0.20738 0.00000 0.29961 -0.22508 0.00000 54 3PZ 0.07900 0.00000 -0.01556 0.09562 0.00000 55 4XX 0.00529 0.00000 0.00399 0.00747 0.00000 56 4YY -0.01224 0.00000 0.01212 0.00379 0.00000 57 4ZZ 0.01460 0.00000 0.00241 0.00994 0.00000 58 4XY 0.00000 -0.00643 0.00000 0.00000 0.00260 59 4XZ 0.00000 -0.01520 0.00000 0.00000 0.00243 60 4YZ -0.01006 0.00000 0.01447 0.00206 0.00000 16 17 18 19 20 (B2)--O (A2)--V (A1)--V (B2)--V (B2)--V Eigenvalues -- -0.37454 -0.08646 -0.05095 0.12813 0.34099 1 1 N 1S -0.09583 0.00000 -0.05625 -0.06396 -0.09820 2 2S 0.21823 0.00000 0.12634 0.16961 0.21508 3 2PX 0.00000 0.51875 0.00000 0.00000 0.00000 4 2PY 0.09549 0.00000 0.22358 0.02942 -0.39770 5 2PZ 0.22784 0.00000 -0.30733 -0.51175 0.10285 6 3S 0.48078 0.00000 0.37690 0.66536 2.39498 7 3PX 0.00000 0.45889 0.00000 0.00000 0.00000 8 3PY 0.00317 0.00000 0.18295 -0.18161 -1.86785 9 3PZ 0.11937 0.00000 -0.28083 -0.61295 0.08294 10 4XX 0.00382 0.00000 0.00935 0.00412 0.00426 11 4YY -0.02046 0.00000 -0.00964 -0.00753 -0.01810 12 4ZZ -0.01884 0.00000 -0.02016 -0.00615 0.00795 13 4XY 0.00000 0.01284 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00845 0.00000 0.00000 0.00000 15 4YZ 0.01470 0.00000 0.03908 -0.00101 0.01247 16 2 N 1S 0.09583 0.00000 -0.05625 0.06396 0.09820 17 2S -0.21823 0.00000 0.12634 -0.16961 -0.21508 18 2PX 0.00000 -0.51875 0.00000 0.00000 0.00000 19 2PY 0.09549 0.00000 -0.22358 0.02942 -0.39770 20 2PZ 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0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00117 57 4ZZ 0.00036 0.00478 58 4XY 0.00000 0.00000 0.00029 59 4XZ 0.00000 0.00000 0.00000 0.00091 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00144 Gross orbital populations: 1 1 1 N 1S 1.99277 2 2S 0.90405 3 2PX 0.68084 4 2PY 0.82241 5 2PZ 0.70060 6 3S 0.85524 7 3PX 0.38583 8 3PY 0.17011 9 3PZ 0.25102 10 4XX -0.01321 11 4YY 0.00958 12 4ZZ -0.00062 13 4XY 0.01781 14 4XZ 0.00713 15 4YZ 0.01964 16 2 N 1S 1.99277 17 2S 0.90405 18 2PX 0.68084 19 2PY 0.82241 20 2PZ 0.70060 21 3S 0.85524 22 3PX 0.38583 23 3PY 0.17011 24 3PZ 0.25102 25 4XX -0.01321 26 4YY 0.00958 27 4ZZ -0.00062 28 4XY 0.01781 29 4XZ 0.00713 30 4YZ 0.01964 31 3 F 1S 1.99347 32 2S 0.96911 33 2PX 1.18495 34 2PY 1.16227 35 2PZ 0.91026 36 3S 0.96685 37 3PX 0.71877 38 3PY 0.69305 39 3PZ 0.53219 40 4XX 0.00678 41 4YY 0.01246 42 4ZZ 0.03436 43 4XY 0.00103 44 4XZ 0.00364 45 4YZ 0.00762 46 4 F 1S 1.99347 47 2S 0.96911 48 2PX 1.18495 49 2PY 1.16227 50 2PZ 0.91026 51 3S 0.96685 52 3PX 0.71877 53 3PY 0.69305 54 3PZ 0.53219 55 4XX 0.00678 56 4YY 0.01246 57 4ZZ 0.03436 58 4XY 0.00103 59 4XZ 0.00364 60 4YZ 0.00762 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.552675 0.173787 0.111853 -0.035107 2 N 0.173787 6.552675 -0.035107 0.111853 3 F 0.111853 -0.035107 9.119718 0.000328 4 F -0.035107 0.111853 0.000328 9.119718 Mulliken charges: 1 1 N 0.196792 2 N 0.196792 3 F -0.196792 4 F -0.196792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.196792 2 N 0.196792 3 F -0.196792 4 F -0.196792 Electronic spatial extent (au): = 199.2443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0541 Tot= 0.0541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1751 YY= -21.1965 ZZ= -20.9300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2588 YY= -0.7626 ZZ= -0.4961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.5288 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4142 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4523 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7383 YYYY= -115.8037 ZZZZ= -63.6177 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.0302 XXZZ= -12.7837 YYZZ= -30.8846 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.176827820460D+02 E-N=-9.667988222429D+02 KE= 3.067568897804D+02 Symmetry A1 KE= 1.461599535113D+02 Symmetry A2 KE= 6.223687354176D+00 Symmetry B1 KE= 1.005945155143D+01 Symmetry B2 KE= 1.443137973634D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.764576 37.086645 2 (B2)--O -24.764576 37.085002 3 (A1)--O -14.519268 21.964885 4 (B2)--O -14.518650 21.969970 5 (A1)--O -1.303570 3.157436 6 (B2)--O -1.249176 3.735985 7 (A1)--O -1.056105 2.957373 8 (B2)--O -0.695988 3.020777 9 (A1)--O -0.622447 2.814972 10 (B1)--O -0.548349 2.145547 11 (A1)--O -0.546383 2.332275 12 (A2)--O -0.472016 3.111844 13 (B2)--O -0.450096 3.232535 14 (A1)--O -0.385729 2.766391 15 (B1)--O -0.380214 2.884179 16 (B2)--O -0.374540 3.112630 17 (A2)--V -0.086461 2.536511 18 (A1)--V -0.050952 3.666426 19 (B2)--V 0.128130 3.918108 20 (B2)--V 0.340986 2.669761 21 (A1)--V 0.571215 2.102705 22 (A1)--V 0.601711 1.919853 23 (B1)--V 0.608842 2.540439 24 (B2)--V 0.626629 2.924347 25 (A1)--V 0.659488 2.397506 26 (B2)--V 0.704736 2.284937 27 (A2)--V 0.726547 2.615515 28 (A1)--V 1.006618 3.043164 29 (B2)--V 1.071408 3.123235 30 (A1)--V 1.075472 3.798539 31 (B1)--V 1.106683 4.221609 32 (B2)--V 1.194032 2.782342 33 (A2)--V 1.233581 4.496592 34 (B1)--V 1.355762 2.694470 35 (A1)--V 1.364484 2.873015 36 (B2)--V 1.387438 4.205750 37 (B1)--V 1.408757 2.757997 38 (A1)--V 1.495477 3.832541 39 (A2)--V 1.548991 2.692148 40 (B2)--V 1.766288 3.555758 41 (A1)--V 1.786034 2.922203 42 (A2)--V 1.806137 2.816193 43 (B2)--V 1.819705 3.245143 44 (B1)--V 1.824505 2.875103 45 (A1)--V 1.843206 3.392274 46 (B2)--V 1.959064 3.218426 47 (A1)--V 2.159832 3.582545 48 (B2)--V 2.179186 4.410207 49 (B1)--V 2.240494 3.496903 50 (A1)--V 2.366563 4.026358 51 (A2)--V 2.392743 3.692983 52 (A2)--V 2.555530 3.872926 53 (B2)--V 2.595165 4.784585 54 (A1)--V 2.814918 5.417732 55 (B2)--V 2.843443 5.066256 56 (B2)--V 3.098802 5.984012 57 (A1)--V 3.370528 8.804188 58 (A1)--V 3.780405 10.970760 59 (B2)--V 3.833814 8.932176 60 (B2)--V 4.333362 11.877914 Total kinetic energy from orbitals= 3.067568897804D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: LAM_OPT_N2F2 Storage needed: 11124 in NPA, 14611 in NBO ( 268435352 available) GSVD: LWork= 2256 too small for GESVD, short by 216 words or 216 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99956 -14.38615 2 N 1 S Val( 2S) 1.52118 -0.66693 3 N 1 S Ryd( 3S) 0.01128 0.98674 4 N 1 S Ryd( 4S) 0.00015 3.49772 5 N 1 px Val( 2p) 1.07533 -0.28260 6 N 1 px Ryd( 3p) 0.00082 0.66919 7 N 1 py Val( 2p) 1.14076 -0.24450 8 N 1 py Ryd( 3p) 0.00928 0.65210 9 N 1 pz Val( 2p) 1.00870 -0.24765 10 N 1 pz Ryd( 3p) 0.00525 0.75389 11 N 1 dxy Ryd( 3d) 0.00390 1.93724 12 N 1 dxz Ryd( 3d) 0.00156 1.82615 13 N 1 dyz Ryd( 3d) 0.00315 2.22060 14 N 1 dx2y2 Ryd( 3d) 0.00132 2.35862 15 N 1 dz2 Ryd( 3d) 0.00246 2.32676 16 N 2 S Cor( 1S) 1.99956 -14.38615 17 N 2 S Val( 2S) 1.52118 -0.66693 18 N 2 S Ryd( 3S) 0.01128 0.98674 19 N 2 S Ryd( 4S) 0.00015 3.49772 20 N 2 px Val( 2p) 1.07533 -0.28260 21 N 2 px Ryd( 3p) 0.00082 0.66919 22 N 2 py Val( 2p) 1.14076 -0.24450 23 N 2 py Ryd( 3p) 0.00928 0.65210 24 N 2 pz Val( 2p) 1.00870 -0.24765 25 N 2 pz Ryd( 3p) 0.00525 0.75389 26 N 2 dxy Ryd( 3d) 0.00390 1.93724 27 N 2 dxz Ryd( 3d) 0.00156 1.82615 28 N 2 dyz Ryd( 3d) 0.00315 2.22060 29 N 2 dx2y2 Ryd( 3d) 0.00132 2.35862 30 N 2 dz2 Ryd( 3d) 0.00246 2.32676 31 F 3 S Cor( 1S) 1.99997 -24.56836 32 F 3 S Val( 2S) 1.89882 -1.29693 33 F 3 S Ryd( 3S) 0.00170 1.48448 34 F 3 S Ryd( 4S) 0.00006 3.52845 35 F 3 px Val( 2p) 1.91656 -0.44520 36 F 3 px Ryd( 3p) 0.00041 1.19648 37 F 3 py Val( 2p) 1.88697 -0.44608 38 F 3 py Ryd( 3p) 0.00070 1.31402 39 F 3 pz Val( 2p) 1.50514 -0.42852 40 F 3 pz Ryd( 3p) 0.00021 1.45653 41 F 3 dxy Ryd( 3d) 0.00035 1.82594 42 F 3 dxz Ryd( 3d) 0.00107 1.93357 43 F 3 dyz Ryd( 3d) 0.00146 2.23971 44 F 3 dx2y2 Ryd( 3d) 0.00037 1.87841 45 F 3 dz2 Ryd( 3d) 0.00150 2.32513 46 F 4 S Cor( 1S) 1.99997 -24.56836 47 F 4 S Val( 2S) 1.89882 -1.29693 48 F 4 S Ryd( 3S) 0.00170 1.48448 49 F 4 S Ryd( 4S) 0.00006 3.52845 50 F 4 px Val( 2p) 1.91656 -0.44520 51 F 4 px Ryd( 3p) 0.00041 1.19648 52 F 4 py Val( 2p) 1.88697 -0.44608 53 F 4 py Ryd( 3p) 0.00070 1.31402 54 F 4 pz Val( 2p) 1.50514 -0.42852 55 F 4 pz Ryd( 3p) 0.00021 1.45653 56 F 4 dxy Ryd( 3d) 0.00035 1.82594 57 F 4 dxz Ryd( 3d) 0.00107 1.93357 58 F 4 dyz Ryd( 3d) 0.00146 2.23971 59 F 4 dx2y2 Ryd( 3d) 0.00037 1.87841 60 F 4 dz2 Ryd( 3d) 0.00150 2.32513 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.21530 1.99956 4.74596 0.03918 6.78470 N 2 0.21530 1.99956 4.74596 0.03918 6.78470 F 3 -0.21530 1.99997 7.20750 0.00784 9.21530 F 4 -0.21530 1.99997 7.20750 0.00784 9.21530 ======================================================================= * Total * 0.00000 7.99905 23.90692 0.09402 32.00000 Natural Population -------------------------------------------------------- Core 7.99905 ( 99.9882% of 8) Valence 23.90692 ( 99.6122% of 24) Natural Minimal Basis 31.90598 ( 99.7062% of 32) Natural Rydberg Basis 0.09402 ( 0.2938% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 3.22)3S( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.52)2p( 3.22)3S( 0.01)3p( 0.02)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.31) F 4 [core]2S( 1.90)2p( 5.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.61283 0.38717 4 4 0 8 0 1 0.14 2(2) 1.90 31.61283 0.38717 4 4 0 8 0 1 0.14 3(1) 1.80 31.61283 0.38717 4 4 0 8 0 1 0.14 4(2) 1.80 31.61283 0.38717 4 4 0 8 0 1 0.14 5(1) 1.70 31.61283 0.38717 4 4 0 8 0 1 0.14 6(2) 1.70 31.61283 0.38717 4 4 0 8 0 1 0.14 7(1) 1.60 31.61283 0.38717 4 4 0 8 0 1 0.14 8(2) 1.60 31.61283 0.38717 4 4 0 8 0 1 0.14 9(1) 1.50 31.61283 0.38717 4 4 0 8 0 1 0.14 10(2) 1.50 31.61283 0.38717 4 4 0 8 0 1 0.14 11(1) 1.90 31.61283 0.38717 4 4 0 8 0 1 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99905 ( 99.988% of 8) Valence Lewis 23.61377 ( 98.391% of 24) ================== ============================ Total Lewis 31.61283 ( 98.790% of 32) ----------------------------------------------------- Valence non-Lewis 0.34890 ( 1.090% of 32) Rydberg non-Lewis 0.03827 ( 0.120% of 32) ================== ============================ Total non-Lewis 0.38717 ( 1.210% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99898) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0190 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0190 0.0000 0.0000 0.0000 2. (1.99262) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 0.8138 0.0445 0.0907 -0.0146 0.0000 0.0000 -0.0206 0.0308 0.0168 ( 50.00%) 0.7071* N 2 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 -0.8138 -0.0445 0.0907 -0.0146 0.0000 0.0000 0.0206 0.0308 0.0168 3. (1.98123) BD ( 1) N 1 - F 3 ( 35.17%) 0.5930* N 1 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 -0.3372 -0.0570 0.8701 0.0294 0.0000 0.0000 0.0126 0.0028 -0.0506 ( 64.83%) 0.8052* F 3 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 0.3804 -0.0013 -0.8439 0.0047 0.0000 0.0000 0.0283 0.0075 -0.0256 4. (1.98123) BD ( 1) N 2 - F 4 ( 35.17%) 0.5930* N 2 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 0.3372 0.0570 0.8701 0.0294 0.0000 0.0000 -0.0126 0.0028 -0.0506 ( 64.83%) 0.8052* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 -0.3804 0.0013 -0.8439 0.0047 0.0000 0.0000 -0.0283 0.0075 -0.0256 5. (1.99956) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99956) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.93101) LP ( 1) N 1 s( 55.88%)p 0.79( 44.05%)d 0.00( 0.07%) -0.0002 0.7466 0.0386 -0.0004 0.0000 0.0000 0.4621 -0.0186 0.4751 -0.0303 0.0000 0.0000 -0.0226 0.0110 -0.0078 10. (1.93101) LP ( 1) N 2 s( 55.88%)p 0.79( 44.05%)d 0.00( 0.07%) -0.0002 0.7466 0.0386 -0.0004 0.0000 0.0000 -0.4621 0.0186 0.4751 -0.0303 0.0000 0.0000 0.0226 0.0110 -0.0078 11. (1.99590) LP ( 1) F 3 s( 75.33%)p 0.33( 24.66%)d 0.00( 0.01%) -0.0001 0.8679 0.0064 -0.0005 0.0000 0.0000 -0.1743 -0.0023 -0.4650 0.0038 0.0000 0.0000 -0.0042 -0.0028 -0.0056 12. (1.98517) LP ( 2) F 3 s( 10.53%)p 8.50( 89.43%)d 0.00( 0.04%) -0.0001 0.3244 -0.0049 -0.0005 0.0000 0.0000 0.9079 0.0019 0.2648 -0.0014 0.0000 0.0000 0.0124 0.0091 0.0124 13. (1.91778) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0120 0.0221 0.0000 0.0000 0.0000 14. (1.99590) LP ( 1) F 4 s( 75.33%)p 0.33( 24.66%)d 0.00( 0.01%) -0.0001 0.8679 0.0064 -0.0005 0.0000 0.0000 0.1743 0.0023 -0.4650 0.0038 0.0000 0.0000 0.0042 -0.0028 -0.0056 15. (1.98517) LP ( 2) F 4 s( 10.53%)p 8.50( 89.43%)d 0.00( 0.04%) -0.0001 0.3244 -0.0049 -0.0005 0.0000 0.0000 -0.9079 -0.0019 0.2648 -0.0014 0.0000 0.0000 -0.0124 0.0091 0.0124 16. (1.91778) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0000 0.0000 0.0000 0.0120 0.0221 0.0000 0.0000 0.0000 17. (0.00785) RY*( 1) N 1 s( 3.95%)p21.74( 85.79%)d 2.60( 10.27%) 0.0000 0.0186 0.1802 0.0814 0.0000 0.0000 -0.0718 0.9206 0.0478 -0.0536 0.0000 0.0000 -0.2748 0.0181 0.1639 18. (0.00325) RY*( 2) N 1 s( 5.51%)p10.48( 57.72%)d 6.68( 36.77%) 0.0000 -0.0047 0.2090 -0.1066 0.0000 0.0000 -0.0338 0.0635 0.0035 -0.7563 0.0000 0.0000 0.5701 0.1487 0.1436 19. (0.00240) RY*( 3) N 1 s( 0.00%)p 1.00( 23.73%)d 3.21( 76.27%) 0.0000 0.0000 0.0000 0.0000 0.0221 -0.4866 0.0000 0.0000 0.0000 0.0000 0.6237 -0.6113 0.0000 0.0000 0.0000 20. (0.00206) RY*( 4) N 1 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.49%) 0.0000 0.0352 0.6948 0.0153 0.0000 0.0000 -0.0278 -0.0706 -0.0380 0.5232 0.0000 0.0000 0.3224 0.1856 0.3106 21. (0.00018) RY*( 5) N 1 s( 0.00%)p 1.00( 56.03%)d 0.78( 43.97%) 0.0000 0.0000 0.0000 0.0000 0.0111 -0.7485 0.0000 0.0000 0.0000 0.0000 0.0626 0.6601 0.0000 0.0000 0.0000 22. (0.00005) RY*( 6) N 1 s( 33.32%)p 0.75( 24.97%)d 1.25( 41.71%) 23. (0.00002) RY*( 7) N 1 s( 96.87%)p 0.00( 0.41%)d 0.03( 2.72%) 24. (0.00002) RY*( 8) N 1 s( 2.83%)p 1.16( 3.27%)d33.23( 93.91%) 25. (0.00000) RY*( 9) N 1 s( 8.42%)p 0.11( 0.95%)d10.77( 90.64%) 26. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 20.62%)d 3.85( 79.38%) 27. (0.00785) RY*( 1) N 2 s( 3.95%)p21.74( 85.79%)d 2.60( 10.27%) 0.0000 0.0186 0.1802 0.0814 0.0000 0.0000 0.0718 -0.9206 0.0478 -0.0536 0.0000 0.0000 0.2748 0.0181 0.1639 28. (0.00325) RY*( 2) N 2 s( 5.51%)p10.48( 57.72%)d 6.68( 36.77%) 0.0000 -0.0047 0.2090 -0.1066 0.0000 0.0000 0.0338 -0.0635 0.0035 -0.7563 0.0000 0.0000 -0.5701 0.1487 0.1436 29. (0.00240) RY*( 3) N 2 s( 0.00%)p 1.00( 23.73%)d 3.21( 76.27%) 0.0000 0.0000 0.0000 0.0000 -0.0221 0.4866 0.0000 0.0000 0.0000 0.0000 0.6237 0.6113 0.0000 0.0000 0.0000 30. (0.00206) RY*( 4) N 2 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.49%) 0.0000 0.0352 0.6948 0.0153 0.0000 0.0000 0.0278 0.0706 -0.0380 0.5232 0.0000 0.0000 -0.3224 0.1856 0.3106 31. (0.00018) RY*( 5) N 2 s( 0.00%)p 1.00( 56.03%)d 0.78( 43.97%) 0.0000 0.0000 0.0000 0.0000 0.0111 -0.7485 0.0000 0.0000 0.0000 0.0000 -0.0626 0.6601 0.0000 0.0000 0.0000 32. (0.00005) RY*( 6) N 2 s( 33.32%)p 0.75( 24.97%)d 1.25( 41.71%) 33. (0.00002) RY*( 7) N 2 s( 96.87%)p 0.00( 0.41%)d 0.03( 2.72%) 34. (0.00002) RY*( 8) N 2 s( 2.83%)p 1.16( 3.27%)d33.23( 93.91%) 35. (0.00000) RY*( 9) N 2 s( 8.42%)p 0.11( 0.95%)d10.77( 90.64%) 36. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 20.62%)d 3.85( 79.38%) 37. (0.00212) RY*( 1) F 3 s( 57.63%)p 0.51( 29.53%)d 0.22( 12.83%) 0.0000 0.0036 0.7591 0.0095 0.0000 0.0000 -0.0089 -0.5352 0.0183 0.0920 0.0000 0.0000 0.2632 0.1534 0.1885 38. (0.00059) RY*( 2) F 3 s( 0.00%)p 1.00( 68.89%)d 0.45( 31.11%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 0.0000 0.0000 0.0000 0.3020 -0.4689 0.0000 0.0000 0.0000 39. (0.00034) RY*( 3) F 3 s( 25.99%)p 1.53( 39.88%)d 1.31( 34.12%) 0.0000 0.0038 0.3453 0.3751 0.0000 0.0000 0.0058 0.2875 0.0211 0.5619 0.0000 0.0000 -0.1129 -0.2281 -0.5258 40. (0.00020) RY*( 4) F 3 s( 0.64%)p63.48( 40.75%)d91.31( 58.61%) 0.0000 -0.0037 0.0600 0.0529 0.0000 0.0000 -0.0080 0.4933 -0.0118 0.4049 0.0000 0.0000 -0.0175 0.5288 0.5533 41. (0.00003) RY*( 5) F 3 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 42. (0.00001) RY*( 6) F 3 s( 85.52%)p 0.10( 8.35%)d 0.07( 6.12%) 43. (0.00001) RY*( 7) F 3 s( 3.47%)p 0.98( 3.39%)d26.87( 93.14%) 44. (0.00001) RY*( 8) F 3 s( 1.90%)p 1.89( 3.60%)d49.67( 94.50%) 45. (0.00001) RY*( 9) F 3 s( 24.81%)p 3.01( 74.72%)d 0.02( 0.47%) 46. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 47. (0.00212) RY*( 1) F 4 s( 57.63%)p 0.51( 29.53%)d 0.22( 12.83%) 0.0000 0.0036 0.7591 0.0095 0.0000 0.0000 0.0089 0.5352 0.0183 0.0920 0.0000 0.0000 -0.2632 0.1534 0.1885 48. (0.00059) RY*( 2) F 4 s( 0.00%)p 1.00( 68.89%)d 0.45( 31.11%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 0.0000 0.0000 0.0000 -0.3020 -0.4689 0.0000 0.0000 0.0000 49. (0.00034) RY*( 3) F 4 s( 25.99%)p 1.53( 39.88%)d 1.31( 34.12%) 0.0000 0.0038 0.3453 0.3751 0.0000 0.0000 -0.0058 -0.2875 0.0211 0.5619 0.0000 0.0000 0.1129 -0.2281 -0.5258 50. (0.00020) RY*( 4) F 4 s( 0.64%)p63.48( 40.75%)d91.31( 58.61%) 0.0000 -0.0037 0.0600 0.0529 0.0000 0.0000 0.0080 -0.4933 -0.0118 0.4049 0.0000 0.0000 0.0175 0.5288 0.5533 51. (0.00003) RY*( 5) F 4 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 52. (0.00001) RY*( 6) F 4 s( 85.52%)p 0.10( 8.35%)d 0.07( 6.12%) 53. (0.00001) RY*( 7) F 4 s( 3.47%)p 0.98( 3.39%)d26.87( 93.14%) 54. (0.00001) RY*( 8) F 4 s( 1.90%)p 1.89( 3.60%)d49.67( 94.50%) 55. (0.00001) RY*( 9) F 4 s( 24.81%)p 3.01( 74.72%)d 0.02( 0.47%) 56. (0.00000) RY*(10) F 4 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 57. (0.15908) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0190 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0190 0.0000 0.0000 0.0000 58. (0.02675) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 0.8138 0.0445 0.0907 -0.0146 0.0000 0.0000 -0.0206 0.0308 0.0168 ( 50.00%) -0.7071* N 2 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 -0.8138 -0.0445 0.0907 -0.0146 0.0000 0.0000 0.0206 0.0308 0.0168 59. (0.08154) BD*( 1) N 1 - F 3 ( 64.83%) 0.8052* N 1 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 -0.3372 -0.0570 0.8701 0.0294 0.0000 0.0000 0.0126 0.0028 -0.0506 ( 35.17%) -0.5930* F 3 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 0.3804 -0.0013 -0.8439 0.0047 0.0000 0.0000 0.0283 0.0075 -0.0256 60. (0.08154) BD*( 1) N 2 - F 4 ( 64.83%) 0.8052* N 2 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 0.3372 0.0570 0.8701 0.0294 0.0000 0.0000 -0.0126 0.0028 -0.0506 ( 35.17%) -0.5930* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 -0.3804 0.0013 -0.8439 0.0047 0.0000 0.0000 -0.0283 0.0075 -0.0256 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - N 2 90.0 270.0 95.1 270.0 5.1 95.1 90.0 5.1 9. LP ( 1) N 1 -- -- 44.9 90.0 -- -- -- -- 10. LP ( 1) N 2 -- -- 44.9 270.0 -- -- -- -- 12. LP ( 2) F 3 -- -- 73.9 90.0 -- -- -- -- 13. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 4 -- -- 73.9 270.0 -- -- -- -- 16. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 57. BD*( 1) N 1 - N 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 38. RY*( 2) F 3 0.58 1.86 0.029 1. BD ( 1) N 1 - N 2 / 48. RY*( 2) F 4 0.58 1.86 0.029 2. BD ( 2) N 1 - N 2 / 37. RY*( 1) F 3 0.80 2.72 0.042 2. BD ( 2) N 1 - N 2 / 47. RY*( 1) F 4 0.80 2.72 0.042 3. BD ( 1) N 1 - F 3 / 28. RY*( 2) N 2 1.15 2.15 0.045 3. BD ( 1) N 1 - F 3 / 58. BD*( 2) N 1 - N 2 1.04 1.41 0.034 3. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 2 - F 4 2.97 0.95 0.048 4. BD ( 1) N 2 - F 4 / 18. RY*( 2) N 1 1.15 2.15 0.045 4. BD ( 1) N 2 - F 4 / 58. BD*( 2) N 1 - N 2 1.04 1.41 0.034 4. BD ( 1) N 2 - F 4 / 59. BD*( 1) N 1 - F 3 2.97 0.95 0.048 5. CR ( 1) N 1 / 27. RY*( 1) N 2 2.98 15.25 0.191 5. CR ( 1) N 1 / 59. BD*( 1) N 1 - F 3 2.08 14.46 0.158 6. CR ( 1) N 2 / 17. RY*( 1) N 1 2.98 15.25 0.191 6. CR ( 1) N 2 / 60. BD*( 1) N 2 - F 4 2.08 14.46 0.158 9. LP ( 1) N 1 / 27. RY*( 1) N 2 4.21 1.43 0.070 9. LP ( 1) N 1 / 28. RY*( 2) N 2 0.65 1.83 0.031 9. LP ( 1) N 1 / 59. BD*( 1) N 1 - F 3 1.11 0.63 0.024 9. LP ( 1) N 1 / 60. BD*( 1) N 2 - F 4 14.99 0.63 0.087 10. LP ( 1) N 2 / 17. RY*( 1) N 1 4.21 1.43 0.070 10. LP ( 1) N 2 / 18. RY*( 2) N 1 0.65 1.83 0.031 10. LP ( 1) N 2 / 59. BD*( 1) N 1 - F 3 14.99 0.63 0.087 10. LP ( 1) N 2 / 60. BD*( 1) N 2 - F 4 1.11 0.63 0.024 11. LP ( 1) F 3 / 18. RY*( 2) N 1 0.59 2.36 0.033 11. LP ( 1) F 3 / 20. RY*( 4) N 1 1.38 2.36 0.051 12. LP ( 2) F 3 / 18. RY*( 2) N 1 1.64 1.80 0.049 12. LP ( 2) F 3 / 58. BD*( 2) N 1 - N 2 5.27 1.07 0.067 13. LP ( 3) F 3 / 19. RY*( 3) N 1 1.46 2.07 0.050 13. LP ( 3) F 3 / 21. RY*( 5) N 1 0.68 1.59 0.030 13. LP ( 3) F 3 / 57. BD*( 1) N 1 - N 2 18.62 0.36 0.074 14. LP ( 1) F 4 / 28. RY*( 2) N 2 0.59 2.36 0.033 14. LP ( 1) F 4 / 30. RY*( 4) N 2 1.38 2.36 0.051 15. LP ( 2) F 4 / 28. RY*( 2) N 2 1.64 1.80 0.049 15. LP ( 2) F 4 / 58. BD*( 2) N 1 - N 2 5.27 1.07 0.067 16. LP ( 3) F 4 / 29. RY*( 3) N 2 1.46 2.07 0.050 16. LP ( 3) F 4 / 31. RY*( 5) N 2 0.68 1.59 0.030 16. LP ( 3) F 4 / 57. BD*( 1) N 1 - N 2 18.62 0.36 0.074 57. BD*( 1) N 1 - N 2 / 19. RY*( 3) N 1 0.86 1.71 0.120 57. BD*( 1) N 1 - N 2 / 29. RY*( 3) N 2 0.86 1.71 0.120 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2N2) 1. BD ( 1) N 1 - N 2 1.99898 -0.47353 38(v),48(v) 2. BD ( 2) N 1 - N 2 1.99262 -1.10407 37(v),47(v) 3. BD ( 1) N 1 - F 3 1.98123 -0.88206 60(v),28(v),58(g) 4. BD ( 1) N 2 - F 4 1.98123 -0.88206 59(v),18(v),58(g) 5. CR ( 1) N 1 1.99956 -14.38637 27(v),59(g) 6. CR ( 1) N 2 1.99956 -14.38637 17(v),60(g) 7. CR ( 1) F 3 1.99997 -24.56861 8. CR ( 1) F 4 1.99997 -24.56861 9. LP ( 1) N 1 1.93101 -0.56225 60(v),27(v),59(g),28(v) 10. LP ( 1) N 2 1.93101 -0.56225 59(v),17(v),60(g),18(v) 11. LP ( 1) F 3 1.99590 -1.09623 20(v),18(v) 12. LP ( 2) F 3 1.98517 -0.53486 58(v),18(v) 13. LP ( 3) F 3 1.91778 -0.44580 57(v),19(v),21(v) 14. LP ( 1) F 4 1.99590 -1.09623 30(v),28(v) 15. LP ( 2) F 4 1.98517 -0.53486 58(v),28(v) 16. LP ( 3) F 4 1.91778 -0.44580 57(v),29(v),31(v) 17. RY*( 1) N 1 0.00785 0.86482 18. RY*( 2) N 1 0.00325 1.26858 19. RY*( 3) N 1 0.00240 1.62223 20. RY*( 4) N 1 0.00206 1.26646 21. RY*( 5) N 1 0.00018 1.14266 22. RY*( 6) N 1 0.00005 1.47481 23. RY*( 7) N 1 0.00002 3.41413 24. RY*( 8) N 1 0.00002 2.17632 25. RY*( 9) N 1 0.00000 2.29594 26. RY*( 10) N 1 0.00000 1.66573 27. RY*( 1) N 2 0.00785 0.86482 28. RY*( 2) N 2 0.00325 1.26858 29. RY*( 3) N 2 0.00240 1.62223 30. RY*( 4) N 2 0.00206 1.26646 31. RY*( 5) N 2 0.00018 1.14266 32. RY*( 6) N 2 0.00005 1.47481 33. RY*( 7) N 2 0.00002 3.41413 34. RY*( 8) N 2 0.00002 2.17632 35. RY*( 9) N 2 0.00000 2.29594 36. RY*( 10) N 2 0.00000 1.66573 37. RY*( 1) F 3 0.00212 1.61766 38. RY*( 2) F 3 0.00059 1.38713 39. RY*( 3) F 3 0.00034 1.75393 40. RY*( 4) F 3 0.00020 1.85329 41. RY*( 5) F 3 0.00003 1.75485 42. RY*( 6) F 3 0.00001 3.02758 43. RY*( 7) F 3 0.00001 2.39515 44. RY*( 8) F 3 0.00001 2.06728 45. RY*( 9) F 3 0.00001 1.50889 46. RY*( 10) F 3 0.00000 1.81462 47. RY*( 1) F 4 0.00212 1.61766 48. RY*( 2) F 4 0.00059 1.38713 49. RY*( 3) F 4 0.00034 1.75393 50. RY*( 4) F 4 0.00020 1.85329 51. RY*( 5) F 4 0.00003 1.75485 52. RY*( 6) F 4 0.00001 3.02758 53. RY*( 7) F 4 0.00001 2.39515 54. RY*( 8) F 4 0.00001 2.06728 55. RY*( 9) F 4 0.00001 1.50889 56. RY*( 10) F 4 0.00000 1.81462 57. BD*( 1) N 1 - N 2 0.15908 -0.08777 19(g),29(g) 58. BD*( 2) N 1 - N 2 0.02675 0.53027 59. BD*( 1) N 1 - F 3 0.08154 0.07046 60. BD*( 1) N 2 - F 4 0.08154 0.07046 ------------------------------- Total Lewis 31.61283 ( 98.7901%) Valence non-Lewis 0.34890 ( 1.0903%) Rydberg non-Lewis 0.03827 ( 0.1196%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1|1|UNPC-KK-218-C12-S|FOpt|RB3LYP|6-31G(d,p)|F2N2|MARSHALUKE|10-Apr-20 25|0||# opt=tight freq b3lyp/6-31g(d,p) pop=(full,nbo) geom=connectivi ty integral=grid=ultrafine||LAM_OPT_N2F2||0,1|N,0.,-0.6098519434,0.707 6525662|N,0.,0.6098519434,0.7076525662|F,0.,-1.1823693471,-0.560298176 2|F,0.,1.1823693471,-0.5602981762||Version=EM64W-G16RevC.01|State=1-A1 |HF=-309.0124133|RMSD=3.557e-009|RMSF=2.885e-006|Dipole=0.,0.,-0.02130 18|Quadrupole=0.9358664,-0.5670055,-0.3688609,0.,0.,0.|PG=C02V [SGV(F2 N2)]||@ The archive entry for this job was punched. AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 10 14:31:58 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-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=3,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "D:\10-04-25\LAM_N2F2_OPT_POP.chk" ------------ LAM_OPT_N2F2 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,-0.6098519434,0.7076525662 N,0,0.,0.6098519434,0.7076525662 F,0,0.,-1.1823693471,-0.5602981762 F,0,0.,1.1823693471,-0.5602981762 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2197 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3912 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.3912 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3006 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 114.3006 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 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 0.000000 -0.609852 0.707653 2 7 0 0.000000 0.609852 0.707653 3 9 0 0.000000 -1.182369 -0.560298 4 9 0 0.000000 1.182369 -0.560298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219704 0.000000 3 F 1.391214 2.195394 0.000000 4 F 2.195394 1.391214 2.364739 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.609852 0.713222 2 7 0 0.000000 -0.609852 0.713222 3 9 0 0.000000 1.182369 -0.554728 4 9 0 0.000000 -1.182369 -0.554728 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4973386 7.9542825 5.6494784 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6827820460 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 3.57D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\10-04-25\LAM_N2F2_OPT_POP.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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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) = -309.012413286 A.U. after 1 cycles NFock= 1 Conv=0.25D-09 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 60 NOA= 16 NOB= 16 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=2566397. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.82D-15 1.11D-08 XBig12= 3.11D+01 4.10D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.82D-15 1.11D-08 XBig12= 1.09D+01 1.01D+00. 9 vectors produced by pass 2 Test12= 7.82D-15 1.11D-08 XBig12= 1.69D-01 1.27D-01. 9 vectors produced by pass 3 Test12= 7.82D-15 1.11D-08 XBig12= 2.97D-03 1.87D-02. 9 vectors produced by pass 4 Test12= 7.82D-15 1.11D-08 XBig12= 3.76D-05 1.59D-03. 9 vectors produced by pass 5 Test12= 7.82D-15 1.11D-08 XBig12= 1.53D-07 1.34D-04. 6 vectors produced by pass 6 Test12= 7.82D-15 1.11D-08 XBig12= 2.07D-10 3.40D-06. 3 vectors produced by pass 7 Test12= 7.82D-15 1.11D-08 XBig12= 2.79D-13 1.24D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 63 with 9 vectors. Isotropic polarizability for W= 0.000000 16.56 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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76458 -24.76458 -14.51927 -14.51865 -1.30357 Alpha occ. eigenvalues -- -1.24918 -1.05611 -0.69599 -0.62245 -0.54835 Alpha occ. eigenvalues -- -0.54638 -0.47202 -0.45010 -0.38573 -0.38021 Alpha occ. eigenvalues -- -0.37454 Alpha virt. eigenvalues -- -0.08646 -0.05095 0.12813 0.34099 0.57122 Alpha virt. eigenvalues -- 0.60171 0.60884 0.62663 0.65949 0.70474 Alpha virt. eigenvalues -- 0.72655 1.00662 1.07141 1.07547 1.10668 Alpha virt. eigenvalues -- 1.19403 1.23358 1.35576 1.36448 1.38744 Alpha virt. eigenvalues -- 1.40876 1.49548 1.54899 1.76629 1.78603 Alpha virt. eigenvalues -- 1.80614 1.81971 1.82451 1.84321 1.95906 Alpha virt. eigenvalues -- 2.15983 2.17919 2.24049 2.36656 2.39274 Alpha virt. eigenvalues -- 2.55553 2.59516 2.81492 2.84344 3.09880 Alpha virt. eigenvalues -- 3.37053 3.78041 3.83381 4.33336 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -24.76458 -24.76458 -14.51927 -14.51865 -1.30357 1 1 N 1S 0.00000 -0.00001 0.70207 0.70208 -0.08135 2 2S 0.00010 -0.00005 0.02450 0.02401 0.17624 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00017 0.00006 -0.00090 -0.00104 -0.04588 5 2PZ -0.00030 -0.00031 -0.00108 -0.00113 -0.07752 6 3S -0.00031 0.00017 0.00194 0.00361 0.08666 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00005 -0.00039 0.00042 -0.00079 -0.00900 9 3PZ 0.00000 -0.00007 0.00029 0.00061 -0.01150 10 4XX -0.00001 -0.00006 -0.00556 -0.00578 -0.00873 11 4YY 0.00002 0.00026 -0.00569 -0.00472 0.00514 12 4ZZ 0.00034 0.00041 -0.00548 -0.00571 0.00678 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00019 -0.00018 -0.00009 0.00006 -0.00168 16 2 N 1S 0.00000 0.00001 0.70207 -0.70208 -0.08135 17 2S 0.00010 0.00005 0.02450 -0.02401 0.17624 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00017 0.00006 0.00090 -0.00104 0.04588 20 2PZ -0.00030 0.00031 -0.00108 0.00113 -0.07752 21 3S -0.00031 -0.00017 0.00194 -0.00361 0.08666 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00005 -0.00039 -0.00042 -0.00079 0.00900 24 3PZ 0.00000 0.00007 0.00029 -0.00061 -0.01150 25 4XX -0.00001 0.00006 -0.00556 0.00578 -0.00873 26 4YY 0.00002 -0.00026 -0.00569 0.00472 0.00514 27 4ZZ 0.00034 -0.00041 -0.00548 0.00571 0.00678 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00019 -0.00018 0.00009 0.00006 0.00168 31 3 F 1S 0.70223 0.70218 0.00000 0.00002 -0.13416 32 2S 0.01419 0.01392 0.00020 0.00027 0.30519 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00027 -0.00019 -0.00003 -0.00011 -0.03814 35 2PZ 0.00046 0.00047 0.00013 0.00017 0.06097 36 3S 0.00964 0.01036 -0.00036 -0.00044 0.26307 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00025 0.00003 -0.00004 0.00010 -0.02189 39 3PZ -0.00028 -0.00034 -0.00014 -0.00007 0.03470 40 4XX -0.00538 -0.00563 0.00010 0.00022 0.00476 41 4YY -0.00551 -0.00557 0.00009 0.00013 0.01035 42 4ZZ -0.00561 -0.00588 -0.00005 0.00007 0.02094 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00012 0.00016 0.00009 0.00008 -0.01071 46 4 F 1S 0.70223 -0.70218 0.00000 -0.00002 -0.13416 47 2S 0.01419 -0.01392 0.00020 -0.00027 0.30519 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00027 -0.00019 0.00003 -0.00011 0.03814 50 2PZ 0.00046 -0.00047 0.00013 -0.00017 0.06097 51 3S 0.00964 -0.01036 -0.00036 0.00044 0.26307 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00025 0.00003 0.00004 0.00010 0.02189 54 3PZ -0.00028 0.00034 -0.00014 0.00007 0.03470 55 4XX -0.00538 0.00563 0.00010 -0.00022 0.00476 56 4YY -0.00551 0.00557 0.00009 -0.00013 0.01035 57 4ZZ -0.00561 0.00588 -0.00005 -0.00007 0.02094 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00012 0.00016 -0.00009 0.00008 0.01071 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -1.24918 -1.05611 -0.69599 -0.62245 -0.54835 1 1 N 1S -0.03991 -0.12761 -0.11450 -0.00730 0.00000 2 2S 0.08396 0.29124 0.26442 0.01811 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.32295 4 2PY 0.04498 -0.22070 0.13663 0.22790 0.00000 5 2PZ -0.06625 0.01893 -0.07361 -0.22417 0.00000 6 3S 0.04885 0.18030 0.34369 0.02737 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.16986 8 3PY 0.00274 -0.04291 0.00666 0.06630 0.00000 9 3PZ -0.00175 0.00010 -0.01716 -0.07364 0.00000 10 4XX -0.00474 -0.00944 -0.00523 -0.00040 0.00000 11 4YY -0.00908 0.02071 -0.01930 -0.01382 0.00000 12 4ZZ 0.01199 -0.01703 0.00687 0.02198 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.02079 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01849 15 4YZ -0.00997 0.00591 -0.01087 0.00223 0.00000 16 2 N 1S 0.03991 -0.12761 0.11450 -0.00730 0.00000 17 2S -0.08396 0.29124 -0.26442 0.01811 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.32295 19 2PY 0.04498 0.22070 0.13663 -0.22790 0.00000 20 2PZ 0.06625 0.01893 0.07361 -0.22417 0.00000 21 3S -0.04885 0.18030 -0.34369 0.02737 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.16986 23 3PY 0.00274 0.04291 0.00666 -0.06630 0.00000 24 3PZ 0.00175 0.00010 0.01716 -0.07364 0.00000 25 4XX 0.00474 -0.00944 0.00523 -0.00040 0.00000 26 4YY 0.00908 0.02071 0.01930 -0.01382 0.00000 27 4ZZ -0.01199 -0.01703 -0.00687 0.02198 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.02079 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01849 30 4YZ -0.00997 -0.00591 -0.01087 -0.00223 0.00000 31 3 F 1S -0.15773 0.08954 0.06360 0.05008 0.00000 32 2S 0.35577 -0.19633 -0.13347 -0.09132 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.30085 34 2PY -0.02518 -0.02400 -0.08651 -0.11935 0.00000 35 2PZ 0.05939 0.02197 0.26107 0.31560 0.00000 36 3S 0.33199 -0.23520 -0.22719 -0.20457 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.19702 38 3PY -0.01642 -0.00652 -0.05028 -0.06931 0.00000 39 3PZ 0.03699 0.01039 0.14856 0.18971 0.00000 40 4XX 0.00419 -0.00115 -0.00212 0.00412 0.00000 41 4YY 0.00664 0.00144 0.00199 0.00661 0.00000 42 4ZZ 0.01933 0.00349 0.02170 0.02570 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00972 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01470 45 4YZ -0.00919 -0.00485 -0.00914 -0.00976 0.00000 46 4 F 1S 0.15773 0.08954 -0.06360 0.05008 0.00000 47 2S -0.35577 -0.19633 0.13347 -0.09132 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.30085 49 2PY -0.02518 0.02400 -0.08651 0.11935 0.00000 50 2PZ -0.05939 0.02197 -0.26107 0.31560 0.00000 51 3S -0.33199 -0.23520 0.22719 -0.20457 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.19702 53 3PY -0.01642 0.00652 -0.05028 0.06931 0.00000 54 3PZ -0.03699 0.01039 -0.14856 0.18971 0.00000 55 4XX -0.00419 -0.00115 0.00212 0.00412 0.00000 56 4YY -0.00664 0.00144 -0.00199 0.00661 0.00000 57 4ZZ -0.01933 0.00349 -0.02170 0.02570 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00972 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01470 60 4YZ -0.00919 0.00485 -0.00914 0.00976 0.00000 11 12 13 14 15 (A1)--O (A2)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -0.54638 -0.47202 -0.45010 -0.38573 -0.38021 1 1 N 1S -0.04217 0.00000 -0.02678 0.03356 0.00000 2 2S 0.09218 0.00000 0.05994 -0.04722 0.00000 3 2PX 0.00000 0.11952 0.00000 0.00000 -0.33438 4 2PY 0.19425 0.00000 0.07198 -0.29467 0.00000 5 2PZ 0.19157 0.00000 0.13544 -0.23360 0.00000 6 3S 0.15714 0.00000 0.06090 -0.19144 0.00000 7 3PX 0.00000 0.09522 0.00000 0.00000 -0.18010 8 3PY 0.09269 0.00000 0.09904 -0.11318 0.00000 9 3PZ 0.09729 0.00000 0.04825 -0.13046 0.00000 10 4XX 0.00480 0.00000 0.00190 -0.00210 0.00000 11 4YY -0.00008 0.00000 0.00306 0.02227 0.00000 12 4ZZ -0.01295 0.00000 -0.01768 -0.00077 0.00000 13 4XY 0.00000 0.00729 0.00000 0.00000 0.03233 14 4XZ 0.00000 -0.01590 0.00000 0.00000 -0.00443 15 4YZ -0.02732 0.00000 -0.00469 0.01704 0.00000 16 2 N 1S -0.04217 0.00000 0.02678 0.03356 0.00000 17 2S 0.09218 0.00000 -0.05994 -0.04722 0.00000 18 2PX 0.00000 -0.11952 0.00000 0.00000 -0.33438 19 2PY -0.19425 0.00000 0.07198 0.29467 0.00000 20 2PZ 0.19157 0.00000 -0.13544 -0.23360 0.00000 21 3S 0.15714 0.00000 -0.06090 -0.19144 0.00000 22 3PX 0.00000 -0.09522 0.00000 0.00000 -0.18010 23 3PY -0.09269 0.00000 0.09904 0.11318 0.00000 24 3PZ 0.09729 0.00000 -0.04825 -0.13046 0.00000 25 4XX 0.00480 0.00000 -0.00190 -0.00210 0.00000 26 4YY -0.00008 0.00000 -0.00306 0.02227 0.00000 27 4ZZ -0.01295 0.00000 0.01768 -0.00077 0.00000 28 4XY 0.00000 0.00729 0.00000 0.00000 -0.03233 29 4XZ 0.00000 0.01590 0.00000 0.00000 -0.00443 30 4YZ 0.02732 0.00000 -0.00469 -0.01704 0.00000 31 3 F 1S -0.00432 0.00000 0.00032 -0.00189 0.00000 32 2S 0.01719 0.00000 -0.01366 0.02187 0.00000 33 2PX 0.00000 0.45754 0.00000 0.00000 0.37353 34 2PY 0.30647 0.00000 0.45580 0.30401 0.00000 35 2PZ 0.12257 0.00000 0.04009 0.13316 0.00000 36 3S 0.00092 0.00000 0.00835 -0.03021 0.00000 37 3PX 0.00000 0.30397 0.00000 0.00000 0.27194 38 3PY 0.20738 0.00000 0.29961 0.22508 0.00000 39 3PZ 0.07900 0.00000 0.01556 0.09562 0.00000 40 4XX 0.00529 0.00000 -0.00399 0.00747 0.00000 41 4YY -0.01224 0.00000 -0.01212 0.00379 0.00000 42 4ZZ 0.01460 0.00000 -0.00241 0.00994 0.00000 43 4XY 0.00000 -0.00643 0.00000 0.00000 -0.00260 44 4XZ 0.00000 0.01520 0.00000 0.00000 0.00243 45 4YZ 0.01006 0.00000 0.01447 -0.00206 0.00000 46 4 F 1S -0.00432 0.00000 -0.00032 -0.00189 0.00000 47 2S 0.01719 0.00000 0.01366 0.02187 0.00000 48 2PX 0.00000 -0.45754 0.00000 0.00000 0.37353 49 2PY -0.30647 0.00000 0.45580 -0.30401 0.00000 50 2PZ 0.12257 0.00000 -0.04009 0.13316 0.00000 51 3S 0.00092 0.00000 -0.00835 -0.03021 0.00000 52 3PX 0.00000 -0.30397 0.00000 0.00000 0.27194 53 3PY -0.20738 0.00000 0.29961 -0.22508 0.00000 54 3PZ 0.07900 0.00000 -0.01556 0.09562 0.00000 55 4XX 0.00529 0.00000 0.00399 0.00747 0.00000 56 4YY -0.01224 0.00000 0.01212 0.00379 0.00000 57 4ZZ 0.01460 0.00000 0.00241 0.00994 0.00000 58 4XY 0.00000 -0.00643 0.00000 0.00000 0.00260 59 4XZ 0.00000 -0.01520 0.00000 0.00000 0.00243 60 4YZ -0.01006 0.00000 0.01447 0.00206 0.00000 16 17 18 19 20 (B2)--O (A2)--V (A1)--V (B2)--V (B2)--V Eigenvalues -- -0.37454 -0.08646 -0.05095 0.12813 0.34099 1 1 N 1S -0.09583 0.00000 -0.05625 -0.06396 -0.09820 2 2S 0.21823 0.00000 0.12634 0.16961 0.21508 3 2PX 0.00000 0.51875 0.00000 0.00000 0.00000 4 2PY 0.09549 0.00000 0.22358 0.02942 -0.39770 5 2PZ 0.22784 0.00000 -0.30733 -0.51175 0.10285 6 3S 0.48078 0.00000 0.37690 0.66536 2.39498 7 3PX 0.00000 0.45889 0.00000 0.00000 0.00000 8 3PY 0.00317 0.00000 0.18295 -0.18161 -1.86785 9 3PZ 0.11937 0.00000 -0.28083 -0.61295 0.08294 10 4XX 0.00382 0.00000 0.00935 0.00412 0.00426 11 4YY -0.02046 0.00000 -0.00964 -0.00753 -0.01810 12 4ZZ -0.01884 0.00000 -0.02016 -0.00615 0.00795 13 4XY 0.00000 0.01284 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00845 0.00000 0.00000 0.00000 15 4YZ 0.01470 0.00000 0.03908 -0.00101 0.01247 16 2 N 1S 0.09583 0.00000 -0.05625 0.06396 0.09820 17 2S -0.21823 0.00000 0.12634 -0.16961 -0.21508 18 2PX 0.00000 -0.51875 0.00000 0.00000 0.00000 19 2PY 0.09549 0.00000 -0.22358 0.02942 -0.39770 20 2PZ 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-0.00059 -0.00527 0.01682 41 4YY -0.00348 0.00000 -0.00349 -0.00153 0.01421 42 4ZZ -0.00722 0.00000 0.00899 0.01451 0.01263 43 4XY 0.00000 -0.00364 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.01290 0.00000 0.00000 0.00000 45 4YZ 0.00127 0.00000 -0.00181 -0.01345 -0.01668 46 4 F 1S -0.00416 0.00000 0.04694 -0.04827 0.01085 47 2S 0.02172 0.00000 -0.10989 0.11275 -0.05837 48 2PX 0.00000 0.17652 0.00000 0.00000 0.00000 49 2PY -0.10496 0.00000 -0.14744 0.14061 0.10878 50 2PZ 0.33980 0.00000 -0.33693 0.26613 -0.06995 51 3S 0.01476 0.00000 -0.30888 0.37353 -0.06462 52 3PX 0.00000 0.14363 0.00000 0.00000 0.00000 53 3PY -0.06582 0.00000 -0.14854 0.16555 0.11413 54 3PZ 0.23403 0.00000 -0.32349 0.30065 -0.10616 55 4XX 0.00258 0.00000 -0.00059 0.00527 -0.01682 56 4YY 0.00348 0.00000 -0.00349 0.00153 -0.01421 57 4ZZ 0.00722 0.00000 0.00899 -0.01451 -0.01263 58 4XY 0.00000 -0.00364 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.01290 0.00000 0.00000 0.00000 60 4YZ 0.00127 0.00000 0.00181 -0.01345 -0.01668 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3PX 0.71877 53 3PY 0.69305 54 3PZ 0.53219 55 4XX 0.00678 56 4YY 0.01246 57 4ZZ 0.03436 58 4XY 0.00103 59 4XZ 0.00364 60 4YZ 0.00762 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.552675 0.173787 0.111853 -0.035107 2 N 0.173787 6.552675 -0.035107 0.111853 3 F 0.111853 -0.035107 9.119718 0.000328 4 F -0.035107 0.111853 0.000328 9.119718 Mulliken charges: 1 1 N 0.196792 2 N 0.196792 3 F -0.196792 4 F -0.196792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.196792 2 N 0.196792 3 F -0.196792 4 F -0.196792 APT charges: 1 1 N 0.310094 2 N 0.310094 3 F -0.310094 4 F -0.310094 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.310094 2 N 0.310094 3 F -0.310094 4 F -0.310094 Electronic spatial extent (au): = 199.2443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0541 Tot= 0.0541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1751 YY= -21.1965 ZZ= -20.9300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2588 YY= -0.7626 ZZ= -0.4961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.5288 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4142 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4523 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7383 YYYY= -115.8037 ZZZZ= -63.6177 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.0302 XXZZ= -12.7837 YYZZ= -30.8846 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.176827820460D+02 E-N=-9.667988221810D+02 KE= 3.067568897709D+02 Symmetry A1 KE= 1.461599535136D+02 Symmetry A2 KE= 6.223687347816D+00 Symmetry B1 KE= 1.005945154457D+01 Symmetry B2 KE= 1.443137973649D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.764576 37.086645 2 (B2)--O -24.764576 37.085002 3 (A1)--O -14.519268 21.964885 4 (B2)--O -14.518650 21.969970 5 (A1)--O -1.303570 3.157436 6 (B2)--O -1.249176 3.735985 7 (A1)--O -1.056105 2.957373 8 (B2)--O -0.695988 3.020777 9 (A1)--O -0.622447 2.814972 10 (B1)--O -0.548349 2.145547 11 (A1)--O -0.546383 2.332275 12 (A2)--O -0.472016 3.111844 13 (B2)--O -0.450096 3.232535 14 (A1)--O -0.385729 2.766391 15 (B1)--O -0.380214 2.884179 16 (B2)--O -0.374540 3.112630 17 (A2)--V -0.086461 2.536511 18 (A1)--V -0.050952 3.666426 19 (B2)--V 0.128130 3.918108 20 (B2)--V 0.340986 2.669761 21 (A1)--V 0.571215 2.102705 22 (A1)--V 0.601711 1.919853 23 (B1)--V 0.608842 2.540439 24 (B2)--V 0.626629 2.924347 25 (A1)--V 0.659488 2.397506 26 (B2)--V 0.704736 2.284937 27 (A2)--V 0.726547 2.615515 28 (A1)--V 1.006618 3.043164 29 (B2)--V 1.071408 3.123235 30 (A1)--V 1.075472 3.798539 31 (B1)--V 1.106683 4.221609 32 (B2)--V 1.194032 2.782342 33 (A2)--V 1.233581 4.496592 34 (B1)--V 1.355762 2.694470 35 (A1)--V 1.364484 2.873015 36 (B2)--V 1.387438 4.205750 37 (B1)--V 1.408757 2.757997 38 (A1)--V 1.495477 3.832541 39 (A2)--V 1.548991 2.692148 40 (B2)--V 1.766288 3.555758 41 (A1)--V 1.786034 2.922203 42 (A2)--V 1.806137 2.816193 43 (B2)--V 1.819705 3.245143 44 (B1)--V 1.824505 2.875103 45 (A1)--V 1.843206 3.392274 46 (B2)--V 1.959064 3.218426 47 (A1)--V 2.159832 3.582545 48 (B2)--V 2.179186 4.410207 49 (B1)--V 2.240494 3.496903 50 (A1)--V 2.366563 4.026358 51 (A2)--V 2.392743 3.692983 52 (A2)--V 2.555530 3.872926 53 (B2)--V 2.595165 4.784585 54 (A1)--V 2.814918 5.417732 55 (B2)--V 2.843443 5.066256 56 (B2)--V 3.098802 5.984012 57 (A1)--V 3.370528 8.804188 58 (A1)--V 3.780405 10.970760 59 (B2)--V 3.833814 8.932176 60 (B2)--V 4.333362 11.877914 Total kinetic energy from orbitals= 3.067568897709D+02 Exact polarizability: 9.187 0.000 23.677 0.000 0.000 16.804 Approx polarizability: 13.431 0.000 46.984 0.000 0.000 28.845 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: LAM_OPT_N2F2 Storage needed: 11124 in NPA, 14611 in NBO ( 268435352 available) GSVD: LWork= 2256 too small for GESVD, short by 216 words or 216 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99956 -14.38615 2 N 1 S Val( 2S) 1.52118 -0.66693 3 N 1 S Ryd( 3S) 0.01128 0.98674 4 N 1 S Ryd( 4S) 0.00015 3.49772 5 N 1 px Val( 2p) 1.07533 -0.28260 6 N 1 px Ryd( 3p) 0.00082 0.66919 7 N 1 py Val( 2p) 1.14076 -0.24450 8 N 1 py Ryd( 3p) 0.00928 0.65210 9 N 1 pz Val( 2p) 1.00870 -0.24765 10 N 1 pz Ryd( 3p) 0.00525 0.75389 11 N 1 dxy Ryd( 3d) 0.00390 1.93724 12 N 1 dxz Ryd( 3d) 0.00156 1.82615 13 N 1 dyz Ryd( 3d) 0.00315 2.22060 14 N 1 dx2y2 Ryd( 3d) 0.00132 2.35862 15 N 1 dz2 Ryd( 3d) 0.00246 2.32676 16 N 2 S Cor( 1S) 1.99956 -14.38615 17 N 2 S Val( 2S) 1.52118 -0.66693 18 N 2 S Ryd( 3S) 0.01128 0.98674 19 N 2 S Ryd( 4S) 0.00015 3.49772 20 N 2 px Val( 2p) 1.07533 -0.28260 21 N 2 px Ryd( 3p) 0.00082 0.66919 22 N 2 py Val( 2p) 1.14076 -0.24450 23 N 2 py Ryd( 3p) 0.00928 0.65210 24 N 2 pz Val( 2p) 1.00870 -0.24765 25 N 2 pz Ryd( 3p) 0.00525 0.75389 26 N 2 dxy Ryd( 3d) 0.00390 1.93724 27 N 2 dxz Ryd( 3d) 0.00156 1.82615 28 N 2 dyz Ryd( 3d) 0.00315 2.22060 29 N 2 dx2y2 Ryd( 3d) 0.00132 2.35862 30 N 2 dz2 Ryd( 3d) 0.00246 2.32676 31 F 3 S Cor( 1S) 1.99997 -24.56836 32 F 3 S Val( 2S) 1.89882 -1.29693 33 F 3 S Ryd( 3S) 0.00170 1.48448 34 F 3 S Ryd( 4S) 0.00006 3.52845 35 F 3 px Val( 2p) 1.91656 -0.44520 36 F 3 px Ryd( 3p) 0.00041 1.19648 37 F 3 py Val( 2p) 1.88697 -0.44608 38 F 3 py Ryd( 3p) 0.00070 1.31402 39 F 3 pz Val( 2p) 1.50514 -0.42852 40 F 3 pz Ryd( 3p) 0.00021 1.45653 41 F 3 dxy Ryd( 3d) 0.00035 1.82594 42 F 3 dxz Ryd( 3d) 0.00107 1.93357 43 F 3 dyz Ryd( 3d) 0.00146 2.23971 44 F 3 dx2y2 Ryd( 3d) 0.00037 1.87841 45 F 3 dz2 Ryd( 3d) 0.00150 2.32513 46 F 4 S Cor( 1S) 1.99997 -24.56836 47 F 4 S Val( 2S) 1.89882 -1.29693 48 F 4 S Ryd( 3S) 0.00170 1.48448 49 F 4 S Ryd( 4S) 0.00006 3.52845 50 F 4 px Val( 2p) 1.91656 -0.44520 51 F 4 px Ryd( 3p) 0.00041 1.19648 52 F 4 py Val( 2p) 1.88697 -0.44608 53 F 4 py Ryd( 3p) 0.00070 1.31402 54 F 4 pz Val( 2p) 1.50514 -0.42852 55 F 4 pz Ryd( 3p) 0.00021 1.45653 56 F 4 dxy Ryd( 3d) 0.00035 1.82594 57 F 4 dxz Ryd( 3d) 0.00107 1.93357 58 F 4 dyz Ryd( 3d) 0.00146 2.23971 59 F 4 dx2y2 Ryd( 3d) 0.00037 1.87841 60 F 4 dz2 Ryd( 3d) 0.00150 2.32513 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.21530 1.99956 4.74596 0.03918 6.78470 N 2 0.21530 1.99956 4.74596 0.03918 6.78470 F 3 -0.21530 1.99997 7.20750 0.00784 9.21530 F 4 -0.21530 1.99997 7.20750 0.00784 9.21530 ======================================================================= * Total * 0.00000 7.99905 23.90692 0.09402 32.00000 Natural Population -------------------------------------------------------- Core 7.99905 ( 99.9882% of 8) Valence 23.90692 ( 99.6122% of 24) Natural Minimal Basis 31.90598 ( 99.7062% of 32) Natural Rydberg Basis 0.09402 ( 0.2938% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 3.22)3S( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.52)2p( 3.22)3S( 0.01)3p( 0.02)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.31) F 4 [core]2S( 1.90)2p( 5.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.61283 0.38717 4 4 0 8 0 1 0.14 2(2) 1.90 31.61283 0.38717 4 4 0 8 0 1 0.14 3(1) 1.80 31.61283 0.38717 4 4 0 8 0 1 0.14 4(2) 1.80 31.61283 0.38717 4 4 0 8 0 1 0.14 5(1) 1.70 31.61283 0.38717 4 4 0 8 0 1 0.14 6(2) 1.70 31.61283 0.38717 4 4 0 8 0 1 0.14 7(1) 1.60 31.61283 0.38717 4 4 0 8 0 1 0.14 8(2) 1.60 31.61283 0.38717 4 4 0 8 0 1 0.14 9(1) 1.50 31.61283 0.38717 4 4 0 8 0 1 0.14 10(2) 1.50 31.61283 0.38717 4 4 0 8 0 1 0.14 11(1) 1.90 31.61283 0.38717 4 4 0 8 0 1 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99905 ( 99.988% of 8) Valence Lewis 23.61377 ( 98.391% of 24) ================== ============================ Total Lewis 31.61283 ( 98.790% of 32) ----------------------------------------------------- Valence non-Lewis 0.34890 ( 1.090% of 32) Rydberg non-Lewis 0.03827 ( 0.120% of 32) ================== ============================ Total non-Lewis 0.38717 ( 1.210% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99898) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0190 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0190 0.0000 0.0000 0.0000 2. (1.99262) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 0.8138 0.0445 0.0907 -0.0146 0.0000 0.0000 -0.0206 0.0308 0.0168 ( 50.00%) 0.7071* N 2 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 -0.8138 -0.0445 0.0907 -0.0146 0.0000 0.0000 0.0206 0.0308 0.0168 3. (1.98123) BD ( 1) N 1 - F 3 ( 35.17%) 0.5930* N 1 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 -0.3372 -0.0570 0.8701 0.0294 0.0000 0.0000 0.0126 0.0028 -0.0506 ( 64.83%) 0.8052* F 3 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 0.3804 -0.0013 -0.8439 0.0047 0.0000 0.0000 0.0283 0.0075 -0.0256 4. (1.98123) BD ( 1) N 2 - F 4 ( 35.17%) 0.5930* N 2 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 0.3372 0.0570 0.8701 0.0294 0.0000 0.0000 -0.0126 0.0028 -0.0506 ( 64.83%) 0.8052* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 -0.3804 0.0013 -0.8439 0.0047 0.0000 0.0000 -0.0283 0.0075 -0.0256 5. (1.99956) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99956) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.93101) LP ( 1) N 1 s( 55.88%)p 0.79( 44.05%)d 0.00( 0.07%) -0.0002 0.7466 0.0386 -0.0004 0.0000 0.0000 0.4621 -0.0186 0.4751 -0.0303 0.0000 0.0000 -0.0226 0.0110 -0.0078 10. (1.93101) LP ( 1) N 2 s( 55.88%)p 0.79( 44.05%)d 0.00( 0.07%) -0.0002 0.7466 0.0386 -0.0004 0.0000 0.0000 -0.4621 0.0186 0.4751 -0.0303 0.0000 0.0000 0.0226 0.0110 -0.0078 11. (1.99590) LP ( 1) F 3 s( 75.33%)p 0.33( 24.66%)d 0.00( 0.01%) -0.0001 0.8679 0.0064 -0.0005 0.0000 0.0000 -0.1743 -0.0023 -0.4650 0.0038 0.0000 0.0000 -0.0042 -0.0028 -0.0056 12. (1.98517) LP ( 2) F 3 s( 10.53%)p 8.50( 89.43%)d 0.00( 0.04%) -0.0001 0.3244 -0.0049 -0.0005 0.0000 0.0000 0.9079 0.0019 0.2648 -0.0014 0.0000 0.0000 0.0124 0.0091 0.0124 13. (1.91778) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0120 0.0221 0.0000 0.0000 0.0000 14. (1.99590) LP ( 1) F 4 s( 75.33%)p 0.33( 24.66%)d 0.00( 0.01%) -0.0001 0.8679 0.0064 -0.0005 0.0000 0.0000 0.1743 0.0023 -0.4650 0.0038 0.0000 0.0000 0.0042 -0.0028 -0.0056 15. (1.98517) LP ( 2) F 4 s( 10.53%)p 8.50( 89.43%)d 0.00( 0.04%) -0.0001 0.3244 -0.0049 -0.0005 0.0000 0.0000 -0.9079 -0.0019 0.2648 -0.0014 0.0000 0.0000 -0.0124 0.0091 0.0124 16. (1.91778) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0000 0.0000 0.0000 0.0120 0.0221 0.0000 0.0000 0.0000 17. (0.00785) RY*( 1) N 1 s( 3.95%)p21.74( 85.79%)d 2.60( 10.27%) 0.0000 0.0186 0.1802 0.0814 0.0000 0.0000 -0.0718 0.9206 0.0478 -0.0536 0.0000 0.0000 -0.2748 0.0181 0.1639 18. (0.00325) RY*( 2) N 1 s( 5.51%)p10.48( 57.72%)d 6.68( 36.77%) 0.0000 -0.0047 0.2090 -0.1066 0.0000 0.0000 -0.0338 0.0635 0.0035 -0.7563 0.0000 0.0000 0.5701 0.1487 0.1436 19. (0.00240) RY*( 3) N 1 s( 0.00%)p 1.00( 23.73%)d 3.21( 76.27%) 0.0000 0.0000 0.0000 0.0000 0.0221 -0.4866 0.0000 0.0000 0.0000 0.0000 0.6237 -0.6113 0.0000 0.0000 0.0000 20. (0.00206) RY*( 4) N 1 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.49%) 0.0000 0.0352 0.6948 0.0153 0.0000 0.0000 -0.0278 -0.0706 -0.0380 0.5232 0.0000 0.0000 0.3224 0.1856 0.3106 21. (0.00018) RY*( 5) N 1 s( 0.00%)p 1.00( 56.03%)d 0.78( 43.97%) 0.0000 0.0000 0.0000 0.0000 0.0111 -0.7485 0.0000 0.0000 0.0000 0.0000 0.0626 0.6601 0.0000 0.0000 0.0000 22. (0.00005) RY*( 6) N 1 s( 33.32%)p 0.75( 24.97%)d 1.25( 41.71%) 23. (0.00002) RY*( 7) N 1 s( 96.87%)p 0.00( 0.41%)d 0.03( 2.72%) 24. (0.00002) RY*( 8) N 1 s( 2.83%)p 1.16( 3.27%)d33.23( 93.91%) 25. (0.00000) RY*( 9) N 1 s( 8.42%)p 0.11( 0.95%)d10.77( 90.64%) 26. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 20.62%)d 3.85( 79.38%) 27. (0.00785) RY*( 1) N 2 s( 3.95%)p21.74( 85.79%)d 2.60( 10.27%) 0.0000 0.0186 0.1802 0.0814 0.0000 0.0000 0.0718 -0.9206 0.0478 -0.0536 0.0000 0.0000 0.2748 0.0181 0.1639 28. (0.00325) RY*( 2) N 2 s( 5.51%)p10.48( 57.72%)d 6.68( 36.77%) 0.0000 -0.0047 0.2090 -0.1066 0.0000 0.0000 0.0338 -0.0635 0.0035 -0.7563 0.0000 0.0000 -0.5701 0.1487 0.1436 29. (0.00240) RY*( 3) N 2 s( 0.00%)p 1.00( 23.73%)d 3.21( 76.27%) 0.0000 0.0000 0.0000 0.0000 -0.0221 0.4866 0.0000 0.0000 0.0000 0.0000 0.6237 0.6113 0.0000 0.0000 0.0000 30. (0.00206) RY*( 4) N 2 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.49%) 0.0000 0.0352 0.6948 0.0153 0.0000 0.0000 0.0278 0.0706 -0.0380 0.5232 0.0000 0.0000 -0.3224 0.1856 0.3106 31. (0.00018) RY*( 5) N 2 s( 0.00%)p 1.00( 56.03%)d 0.78( 43.97%) 0.0000 0.0000 0.0000 0.0000 0.0111 -0.7485 0.0000 0.0000 0.0000 0.0000 -0.0626 0.6601 0.0000 0.0000 0.0000 32. (0.00005) RY*( 6) N 2 s( 33.32%)p 0.75( 24.97%)d 1.25( 41.71%) 33. (0.00002) RY*( 7) N 2 s( 96.87%)p 0.00( 0.41%)d 0.03( 2.72%) 34. (0.00002) RY*( 8) N 2 s( 2.83%)p 1.16( 3.27%)d33.23( 93.91%) 35. (0.00000) RY*( 9) N 2 s( 8.42%)p 0.11( 0.95%)d10.77( 90.64%) 36. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 20.62%)d 3.85( 79.38%) 37. (0.00212) RY*( 1) F 3 s( 57.63%)p 0.51( 29.53%)d 0.22( 12.83%) 0.0000 0.0036 0.7591 0.0095 0.0000 0.0000 -0.0089 -0.5352 0.0183 0.0920 0.0000 0.0000 0.2632 0.1534 0.1885 38. (0.00059) RY*( 2) F 3 s( 0.00%)p 1.00( 68.89%)d 0.45( 31.11%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 0.0000 0.0000 0.0000 0.3020 -0.4689 0.0000 0.0000 0.0000 39. (0.00034) RY*( 3) F 3 s( 25.99%)p 1.53( 39.88%)d 1.31( 34.12%) 0.0000 0.0038 0.3453 0.3751 0.0000 0.0000 0.0058 0.2875 0.0211 0.5619 0.0000 0.0000 -0.1129 -0.2281 -0.5258 40. (0.00020) RY*( 4) F 3 s( 0.64%)p63.48( 40.75%)d91.31( 58.61%) 0.0000 -0.0037 0.0600 0.0529 0.0000 0.0000 -0.0080 0.4933 -0.0118 0.4049 0.0000 0.0000 -0.0175 0.5288 0.5534 41. (0.00003) RY*( 5) F 3 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 42. (0.00001) RY*( 6) F 3 s( 85.52%)p 0.10( 8.35%)d 0.07( 6.12%) 43. (0.00001) RY*( 7) F 3 s( 3.47%)p 0.98( 3.39%)d26.87( 93.14%) 44. (0.00001) RY*( 8) F 3 s( 1.90%)p 1.89( 3.60%)d49.67( 94.50%) 45. (0.00001) RY*( 9) F 3 s( 24.81%)p 3.01( 74.72%)d 0.02( 0.47%) 46. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 47. (0.00212) RY*( 1) F 4 s( 57.63%)p 0.51( 29.53%)d 0.22( 12.83%) 0.0000 0.0036 0.7591 0.0095 0.0000 0.0000 0.0089 0.5352 0.0183 0.0920 0.0000 0.0000 -0.2632 0.1534 0.1885 48. (0.00059) RY*( 2) F 4 s( 0.00%)p 1.00( 68.89%)d 0.45( 31.11%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 0.0000 0.0000 0.0000 -0.3020 -0.4689 0.0000 0.0000 0.0000 49. (0.00034) RY*( 3) F 4 s( 25.99%)p 1.53( 39.88%)d 1.31( 34.12%) 0.0000 0.0038 0.3453 0.3751 0.0000 0.0000 -0.0058 -0.2875 0.0211 0.5619 0.0000 0.0000 0.1129 -0.2281 -0.5258 50. (0.00020) RY*( 4) F 4 s( 0.64%)p63.48( 40.75%)d91.31( 58.61%) 0.0000 -0.0037 0.0600 0.0529 0.0000 0.0000 0.0080 -0.4933 -0.0118 0.4049 0.0000 0.0000 0.0175 0.5288 0.5534 51. (0.00003) RY*( 5) F 4 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 52. (0.00001) RY*( 6) F 4 s( 85.52%)p 0.10( 8.35%)d 0.07( 6.12%) 53. (0.00001) RY*( 7) F 4 s( 3.47%)p 0.98( 3.39%)d26.87( 93.14%) 54. (0.00001) RY*( 8) F 4 s( 1.90%)p 1.89( 3.60%)d49.67( 94.50%) 55. (0.00001) RY*( 9) F 4 s( 24.81%)p 3.01( 74.72%)d 0.02( 0.47%) 56. (0.00000) RY*(10) F 4 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 57. (0.15908) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0190 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0190 0.0000 0.0000 0.0000 58. (0.02675) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 0.8138 0.0445 0.0907 -0.0146 0.0000 0.0000 -0.0206 0.0308 0.0168 ( 50.00%) -0.7071* N 2 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 -0.8138 -0.0445 0.0907 -0.0146 0.0000 0.0000 0.0206 0.0308 0.0168 59. (0.08154) BD*( 1) N 1 - F 3 ( 64.83%) 0.8052* N 1 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 -0.3372 -0.0570 0.8701 0.0294 0.0000 0.0000 0.0126 0.0028 -0.0506 ( 35.17%) -0.5930* F 3 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 0.3804 -0.0013 -0.8439 0.0047 0.0000 0.0000 0.0283 0.0075 -0.0256 60. (0.08154) BD*( 1) N 2 - F 4 ( 64.83%) 0.8052* N 2 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 0.3372 0.0570 0.8701 0.0294 0.0000 0.0000 -0.0126 0.0028 -0.0506 ( 35.17%) -0.5930* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 -0.3804 0.0013 -0.8439 0.0047 0.0000 0.0000 -0.0283 0.0075 -0.0256 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - N 2 90.0 270.0 95.1 270.0 5.1 95.1 90.0 5.1 9. LP ( 1) N 1 -- -- 44.9 90.0 -- -- -- -- 10. LP ( 1) N 2 -- -- 44.9 270.0 -- -- -- -- 12. LP ( 2) F 3 -- -- 73.9 90.0 -- -- -- -- 13. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 4 -- -- 73.9 270.0 -- -- -- -- 16. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 57. BD*( 1) N 1 - N 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 38. RY*( 2) F 3 0.58 1.86 0.029 1. BD ( 1) N 1 - N 2 / 48. RY*( 2) F 4 0.58 1.86 0.029 2. BD ( 2) N 1 - N 2 / 37. RY*( 1) F 3 0.80 2.72 0.042 2. BD ( 2) N 1 - N 2 / 47. RY*( 1) F 4 0.80 2.72 0.042 3. BD ( 1) N 1 - F 3 / 28. RY*( 2) N 2 1.15 2.15 0.045 3. BD ( 1) N 1 - F 3 / 58. BD*( 2) N 1 - N 2 1.04 1.41 0.034 3. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 2 - F 4 2.97 0.95 0.048 4. BD ( 1) N 2 - F 4 / 18. RY*( 2) N 1 1.15 2.15 0.045 4. BD ( 1) N 2 - F 4 / 58. BD*( 2) N 1 - N 2 1.04 1.41 0.034 4. BD ( 1) N 2 - F 4 / 59. BD*( 1) N 1 - F 3 2.97 0.95 0.048 5. CR ( 1) N 1 / 27. RY*( 1) N 2 2.98 15.25 0.191 5. CR ( 1) N 1 / 59. BD*( 1) N 1 - F 3 2.08 14.46 0.158 6. CR ( 1) N 2 / 17. RY*( 1) N 1 2.98 15.25 0.191 6. CR ( 1) N 2 / 60. BD*( 1) N 2 - F 4 2.08 14.46 0.158 9. LP ( 1) N 1 / 27. RY*( 1) N 2 4.21 1.43 0.070 9. LP ( 1) N 1 / 28. RY*( 2) N 2 0.65 1.83 0.031 9. LP ( 1) N 1 / 59. BD*( 1) N 1 - F 3 1.11 0.63 0.024 9. LP ( 1) N 1 / 60. BD*( 1) N 2 - F 4 14.99 0.63 0.087 10. LP ( 1) N 2 / 17. RY*( 1) N 1 4.21 1.43 0.070 10. LP ( 1) N 2 / 18. RY*( 2) N 1 0.65 1.83 0.031 10. LP ( 1) N 2 / 59. BD*( 1) N 1 - F 3 14.99 0.63 0.087 10. LP ( 1) N 2 / 60. BD*( 1) N 2 - F 4 1.11 0.63 0.024 11. LP ( 1) F 3 / 18. RY*( 2) N 1 0.59 2.36 0.033 11. LP ( 1) F 3 / 20. RY*( 4) N 1 1.38 2.36 0.051 12. LP ( 2) F 3 / 18. RY*( 2) N 1 1.64 1.80 0.049 12. LP ( 2) F 3 / 58. BD*( 2) N 1 - N 2 5.27 1.07 0.067 13. LP ( 3) F 3 / 19. RY*( 3) N 1 1.46 2.07 0.050 13. LP ( 3) F 3 / 21. RY*( 5) N 1 0.68 1.59 0.030 13. LP ( 3) F 3 / 57. BD*( 1) N 1 - N 2 18.62 0.36 0.074 14. LP ( 1) F 4 / 28. RY*( 2) N 2 0.59 2.36 0.033 14. LP ( 1) F 4 / 30. RY*( 4) N 2 1.38 2.36 0.051 15. LP ( 2) F 4 / 28. RY*( 2) N 2 1.64 1.80 0.049 15. LP ( 2) F 4 / 58. BD*( 2) N 1 - N 2 5.27 1.07 0.067 16. LP ( 3) F 4 / 29. RY*( 3) N 2 1.46 2.07 0.050 16. LP ( 3) F 4 / 31. RY*( 5) N 2 0.68 1.59 0.030 16. LP ( 3) F 4 / 57. BD*( 1) N 1 - N 2 18.62 0.36 0.074 57. BD*( 1) N 1 - N 2 / 19. RY*( 3) N 1 0.86 1.71 0.120 57. BD*( 1) N 1 - N 2 / 29. RY*( 3) N 2 0.86 1.71 0.120 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2N2) 1. BD ( 1) N 1 - N 2 1.99898 -0.47353 38(v),48(v) 2. BD ( 2) N 1 - N 2 1.99262 -1.10407 37(v),47(v) 3. BD ( 1) N 1 - F 3 1.98123 -0.88206 60(v),28(v),58(g) 4. BD ( 1) N 2 - F 4 1.98123 -0.88206 59(v),18(v),58(g) 5. CR ( 1) N 1 1.99956 -14.38637 27(v),59(g) 6. CR ( 1) N 2 1.99956 -14.38637 17(v),60(g) 7. CR ( 1) F 3 1.99997 -24.56861 8. CR ( 1) F 4 1.99997 -24.56861 9. LP ( 1) N 1 1.93101 -0.56225 60(v),27(v),59(g),28(v) 10. LP ( 1) N 2 1.93101 -0.56225 59(v),17(v),60(g),18(v) 11. LP ( 1) F 3 1.99590 -1.09623 20(v),18(v) 12. LP ( 2) F 3 1.98517 -0.53486 58(v),18(v) 13. LP ( 3) F 3 1.91778 -0.44580 57(v),19(v),21(v) 14. LP ( 1) F 4 1.99590 -1.09623 30(v),28(v) 15. LP ( 2) F 4 1.98517 -0.53486 58(v),28(v) 16. LP ( 3) F 4 1.91778 -0.44580 57(v),29(v),31(v) 17. RY*( 1) N 1 0.00785 0.86482 18. RY*( 2) N 1 0.00325 1.26858 19. RY*( 3) N 1 0.00240 1.62223 20. RY*( 4) N 1 0.00206 1.26646 21. RY*( 5) N 1 0.00018 1.14266 22. RY*( 6) N 1 0.00005 1.47481 23. RY*( 7) N 1 0.00002 3.41413 24. RY*( 8) N 1 0.00002 2.17632 25. RY*( 9) N 1 0.00000 2.29594 26. RY*( 10) N 1 0.00000 1.66573 27. RY*( 1) N 2 0.00785 0.86482 28. RY*( 2) N 2 0.00325 1.26858 29. RY*( 3) N 2 0.00240 1.62223 30. RY*( 4) N 2 0.00206 1.26646 31. RY*( 5) N 2 0.00018 1.14266 32. RY*( 6) N 2 0.00005 1.47481 33. RY*( 7) N 2 0.00002 3.41413 34. RY*( 8) N 2 0.00002 2.17632 35. RY*( 9) N 2 0.00000 2.29594 36. RY*( 10) N 2 0.00000 1.66573 37. RY*( 1) F 3 0.00212 1.61766 38. RY*( 2) F 3 0.00059 1.38713 39. RY*( 3) F 3 0.00034 1.75393 40. RY*( 4) F 3 0.00020 1.85329 41. RY*( 5) F 3 0.00003 1.75485 42. RY*( 6) F 3 0.00001 3.02758 43. RY*( 7) F 3 0.00001 2.39515 44. RY*( 8) F 3 0.00001 2.06728 45. RY*( 9) F 3 0.00001 1.50889 46. RY*( 10) F 3 0.00000 1.81462 47. RY*( 1) F 4 0.00212 1.61766 48. RY*( 2) F 4 0.00059 1.38713 49. RY*( 3) F 4 0.00034 1.75393 50. RY*( 4) F 4 0.00020 1.85329 51. RY*( 5) F 4 0.00003 1.75485 52. RY*( 6) F 4 0.00001 3.02758 53. RY*( 7) F 4 0.00001 2.39515 54. RY*( 8) F 4 0.00001 2.06728 55. RY*( 9) F 4 0.00001 1.50889 56. RY*( 10) F 4 0.00000 1.81462 57. BD*( 1) N 1 - N 2 0.15908 -0.08777 19(g),29(g) 58. BD*( 2) N 1 - N 2 0.02675 0.53027 59. BD*( 1) N 1 - F 3 0.08154 0.07046 60. BD*( 1) N 2 - F 4 0.08154 0.07046 ------------------------------- Total Lewis 31.61283 ( 98.7901%) Valence non-Lewis 0.34890 ( 1.0903%) Rydberg non-Lewis 0.03827 ( 0.1196%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 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 --- -0.0023 -0.0018 -0.0016 3.7873 4.1532 5.0933 Low frequencies --- 347.8869 561.2422 771.6024 Diagonal vibrational polarizability: 0.0000000 5.6166899 2.5934871 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 A1 A2 B2 Frequencies -- 347.8869 561.2422 771.6024 Red. masses -- 18.7618 14.6339 16.6110 Frc consts -- 1.3378 2.7159 5.8269 IR Inten -- 0.6108 0.0000 74.7083 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.15 0.66 0.00 0.00 0.00 0.49 0.05 2 7 0.00 0.01 -0.15 -0.66 0.00 0.00 0.00 0.49 -0.05 3 9 0.00 0.68 0.11 -0.25 0.00 0.00 0.00 -0.36 0.36 4 9 0.00 -0.68 0.11 0.25 0.00 0.00 0.00 -0.36 -0.36 4 5 6 A1 B2 A1 Frequencies -- 949.4389 987.2393 1636.6319 Red. masses -- 15.9279 14.4219 14.0033 Frc consts -- 8.4595 8.2817 22.0995 IR Inten -- 75.4120 81.1193 20.5380 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.55 0.00 0.07 0.67 0.00 0.71 0.00 2 7 0.00 0.00 0.55 0.00 0.07 -0.67 0.00 -0.71 0.00 3 9 0.00 0.16 -0.41 0.00 -0.05 -0.20 0.00 0.00 0.00 4 9 0.00 -0.16 -0.41 0.00 -0.05 0.20 0.00 0.00 0.00 ------------------- - 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 Molecular mass: 66.00295 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 92.56346 226.88925 319.45272 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.93572 0.38175 0.27113 Rotational constants (GHZ): 19.49734 7.95428 5.64948 Zero-point vibrational energy 31426.1 (Joules/Mol) 7.51103 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 500.53 807.50 1110.16 1366.03 1420.42 (Kelvin) 2354.75 Zero-point correction= 0.011970 (Hartree/Particle) Thermal correction to Energy= 0.015522 Thermal correction to Enthalpy= 0.016466 Thermal correction to Gibbs Free Energy= -0.013312 Sum of electronic and zero-point Energies= -309.000444 Sum of electronic and thermal Energies= -308.996892 Sum of electronic and thermal Enthalpies= -308.995948 Sum of electronic and thermal Free Energies= -309.025725 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.740 10.228 62.672 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.480 Rotational 0.889 2.981 22.044 Vibrational 7.962 4.267 2.148 Vibration 1 0.726 1.580 1.176 Vibration 2 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.132720D+07 6.122938 14.098585 Total V=0 0.425168D+12 11.628561 26.775751 Vib (Bot) 0.429530D-05 -5.367007 -12.357990 Vib (Bot) 1 0.531069D+00 -0.274849 -0.632864 Vib (Bot) 2 0.276590D+00 -0.558163 -1.285218 Vib (V=0) 0.137599D+01 0.138616 0.319176 Vib (V=0) 1 0.122941D+01 0.089696 0.206532 Vib (V=0) 2 0.107140D+01 0.029953 0.068970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210765D+08 7.323799 16.863670 Rotational 0.146604D+05 4.166146 9.592905 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000006157 -0.000002431 2 7 0.000000000 0.000006157 -0.000002431 3 9 0.000000000 -0.000000494 0.000002431 4 9 0.000000000 0.000000494 0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000002886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006651 RMS 0.000003683 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 A1 A2 R1 0.78194 R2 0.06834 0.28677 R3 0.06834 0.01592 0.28677 A1 0.11074 0.06674 -0.05117 0.48862 A2 0.11074 -0.05117 0.06674 0.05910 0.48862 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.10658 ITU= 0 Eigenvalues --- 0.10658 0.20806 0.28296 0.47373 0.49230 Eigenvalues --- 0.87566 Angle between quadratic step and forces= 29.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30491 0.00001 0.00000 0.00001 0.00001 2.30491 R2 2.62901 0.00000 0.00000 -0.00001 -0.00001 2.62900 R3 2.62901 0.00000 0.00000 -0.00001 -0.00001 2.62900 A1 1.99492 0.00000 0.00000 0.00001 0.00001 1.99493 A2 1.99492 0.00000 0.00000 0.00001 0.00001 1.99493 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000014 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-6.700482D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2197 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3912 -DE/DX = 0.0 ! ! R3 R(2,4) 1.3912 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3006 -DE/DX = 0.0 ! ! A2 A(1,2,4) 114.3006 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.213018D-01 0.541437D-01 0.180604D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.213018D-01 -0.541437D-01 -0.180604D+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 0.165560D+02 0.245335D+01 0.272972D+01 aniso 0.125538D+02 0.186028D+01 0.206984D+01 xx 0.918729D+01 0.136142D+01 0.151478D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.236768D+02 0.350854D+01 0.390378D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.168039D+02 0.249008D+01 0.277059D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 1.15245315 -1.33726954 7 0.00000000 -1.15245315 -1.33726954 9 0.00000000 2.23435424 1.05881010 9 0.00000000 -2.23435424 1.05881010 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.213018D-01 0.541437D-01 0.180604D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.213018D-01 0.541437D-01 0.180604D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.165560D+02 0.245335D+01 0.272972D+01 aniso 0.125538D+02 0.186028D+01 0.206984D+01 xx 0.918729D+01 0.136142D+01 0.151478D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.236768D+02 0.350854D+01 0.390378D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.168039D+02 0.249008D+01 0.277059D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-KK-218-C12-S|Freq|RB3LYP|6-31G(d,p)|F2N2|MARSHALUKE|10-Apr-20 25|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p ) Freq||LAM_OPT_N2F2||0,1|N,0.,-0.6098519434,0.7076525662|N,0.,0.60985 19434,0.7076525662|F,0.,-1.1823693471,-0.5602981762|F,0.,1.1823693471, -0.5602981762||Version=EM64W-G16RevC.01|State=1-A1|HF=-309.0124133|RMS D=2.501e-010|RMSF=2.886e-006|ZeroPoint=0.0119696|Thermal=0.0155216|ETo t=-308.9968917|HTot=-308.9959475|GTot=-309.025725|Dipole=0.,0.,-0.0213 018|DipoleDeriv=-0.0044537,0.,0.,0.,0.3824024,0.3876996,0.,0.6647897,0 .5523339,-0.0044537,0.,0.,0.,0.3824024,-0.3876996,0.,-0.6647897,0.5523 339,0.0044537,0.,0.,0.,-0.3824024,-0.1340857,0.,-0.7577356,-0.5523339, 0.0044537,0.,0.,0.,-0.3824024,0.1340857,0.,0.7577356,-0.5523339|Polar= 9.1872879,0.,23.6768062,0.,0.,16.8039003|Quadrupole=0.9358664,-0.56700 54,-0.368861,0.,0.,0.|PG=C02V [SGV(F2N2)]|NImag=0||0.06978179,0.,0.775 24686,0.,-0.03277216,0.35791399,-0.06977742,0.,0.,0.06978179,0.,-0.644 10578,-0.03059263,0.,0.77524686,0.,0.03059263,-0.09750958,0.,0.0327721 6,0.35791399,-0.03599102,0.,0.,0.03598664,0.,0.,0.01857084,0.,-0.05982 174,-0.01217812,0.,-0.07131933,-0.07554290,0.,0.12633487,0.,-0.0528743 0,-0.21367468,0.,-0.05505382,-0.04672973,0.,0.09782457,0.23112858,0.03 598664,0.,0.,-0.03599102,0.,0.,-0.01856647,0.,0.,0.01857084,0.,-0.0713 1933,0.07554290,0.,-0.05982174,0.01217812,0.,0.00480621,0.01010355,0., 0.12633487,0.,0.05505382,-0.04672973,0.,0.05287430,-0.21367468,0.,-0.0 1010355,0.02927583,0.,-0.09782457,0.23112858||0.,0.00000616,0.00000243 ,0.,-0.00000616,0.00000243,0.,0.00000049,-0.00000243,0.,-0.00000049,-0 .00000243|||@ The archive entry for this job was punched. FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 10 14:32:12 2025.