Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286476/Gau-15077.inp" -scrdir="/scratch/webmo-13362/286476/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15078. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --- OF2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O F 1 B1 F 1 B2 2 A1 Variables: B1 1.4088 B2 1.4088 A1 103.93968 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.408796 3 9 0 1.367307 0.000000 -0.339379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 F 1.408796 0.000000 3 F 1.408796 2.219380 0.000000 Stoichiometry F2O Framework group C2V[C2(O),SGV(F2)] Deg. of freedom 2 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 8 0 0.000000 0.000000 0.600872 2 9 0 0.000000 1.109690 -0.267054 3 9 0 0.000000 -1.109690 -0.267054 --------------------------------------------------------------------- Rotational constants (GHZ): 59.6005061 10.8010693 9.1439601 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 73.4030107152 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 7.18D-03 NBF= 19 5 7 14 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 7 14 ExpMin= 2.70D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1429298. 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) = -274.649846444 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.77636 -24.77635 -19.37024 -1.32955 -1.22083 Alpha occ. eigenvalues -- -0.93902 -0.60893 -0.56296 -0.53713 -0.44878 Alpha occ. eigenvalues -- -0.43776 -0.43136 -0.33053 Alpha virt. eigenvalues -- -0.08778 -0.05373 0.71547 0.76755 0.80350 Alpha virt. eigenvalues -- 0.82737 1.04460 1.06381 1.15449 1.15802 Alpha virt. eigenvalues -- 1.18942 1.28962 1.42388 1.46074 1.46255 Alpha virt. eigenvalues -- 1.49668 1.55783 1.81541 1.82739 1.83497 Alpha virt. eigenvalues -- 1.85061 2.01956 2.02755 2.07518 2.39151 Alpha virt. eigenvalues -- 2.39713 2.60480 3.07904 3.10470 3.36831 Alpha virt. eigenvalues -- 3.83348 3.85553 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -24.77636 -24.77635 -19.37024 -1.32955 -1.22083 1 1 O 1S -0.00002 0.00000 0.99308 -0.11855 0.00000 2 2S -0.00014 0.00000 0.02619 0.28003 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00036 0.00000 0.00000 0.12697 5 2PZ -0.00028 0.00000 -0.00119 -0.09797 0.00000 6 3S 0.00033 0.00000 0.00807 0.17027 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00025 0.00000 0.00000 0.03439 9 3PZ -0.00078 0.00000 0.00041 -0.02089 0.00000 10 4XX -0.00021 0.00000 -0.00724 -0.00603 0.00000 11 4YY 0.00063 0.00000 -0.00746 0.01483 0.00000 12 4ZZ 0.00045 0.00000 -0.00742 0.01254 0.00000 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 0.00000 -0.00054 0.00000 0.00000 -0.02038 16 2 F 1S 0.70228 0.70223 0.00004 -0.13043 -0.16361 17 2S 0.01443 0.01406 0.00042 0.29796 0.37398 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00043 -0.00036 -0.00020 -0.06459 -0.03419 20 2PZ 0.00030 0.00031 0.00017 0.04301 0.03415 21 3S 0.00866 0.00975 -0.00131 0.24770 0.34037 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00070 0.00017 -0.00009 -0.03529 -0.01973 24 3PZ -0.00034 -0.00030 -0.00001 0.02338 0.01925 25 4XX -0.00518 -0.00546 0.00024 0.00344 0.00461 26 4YY -0.00557 -0.00553 0.00049 0.02274 0.01538 27 4ZZ -0.00531 -0.00556 0.00039 0.01308 0.01310 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 0.00022 0.00018 -0.00020 -0.01444 -0.00982 31 3 F 1S 0.70228 -0.70223 0.00004 -0.13043 0.16361 32 2S 0.01443 -0.01406 0.00042 0.29796 -0.37398 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00043 -0.00036 0.00020 0.06459 -0.03419 35 2PZ 0.00030 -0.00031 0.00017 0.04301 -0.03415 36 3S 0.00866 -0.00975 -0.00131 0.24770 -0.34037 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00070 0.00017 0.00009 0.03529 -0.01973 39 3PZ -0.00034 0.00030 -0.00001 0.02338 -0.01925 40 4XX -0.00518 0.00546 0.00024 0.00344 -0.00461 41 4YY -0.00557 0.00553 0.00049 0.02274 -0.01538 42 4ZZ -0.00531 0.00556 0.00039 0.01308 -0.01310 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 -0.00022 0.00018 0.00020 0.01444 -0.00982 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A2)--O Eigenvalues -- -0.93902 -0.60893 -0.56296 -0.53713 -0.44878 1 1 O 1S -0.18659 0.00000 -0.05674 0.00000 0.00000 2 2S 0.45270 0.00000 0.12057 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.41721 0.00000 4 2PY 0.00000 0.41203 0.00000 0.00000 0.00000 5 2PZ -0.00475 0.00000 0.41842 0.00000 0.00000 6 3S 0.43517 0.00000 0.23341 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.25163 0.00000 8 3PY 0.00000 0.19219 0.00000 0.00000 0.00000 9 3PZ -0.01139 0.00000 0.22133 0.00000 0.00000 10 4XX -0.00529 0.00000 -0.00046 0.00000 0.00000 11 4YY 0.00648 0.00000 0.00478 0.00000 0.00000 12 4ZZ 0.00427 0.00000 -0.03509 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02041 14 4XZ 0.00000 0.00000 0.00000 -0.02238 0.00000 15 4YZ 0.00000 -0.02765 0.00000 0.00000 0.00000 16 2 F 1S 0.10775 0.04470 -0.02002 0.00000 0.00000 17 2S -0.23243 -0.08535 0.03629 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.34749 0.48690 19 2PY -0.09426 -0.21740 0.32645 0.00000 0.00000 20 2PZ 0.07786 0.28528 0.07255 0.00000 0.00000 21 3S -0.31866 -0.18510 0.08391 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.22548 0.32617 23 3PY -0.03643 -0.12822 0.21057 0.00000 0.00000 24 3PZ 0.03536 0.16843 0.05169 0.00000 0.00000 25 4XX 0.00098 0.00039 -0.00011 0.00000 0.00000 26 4YY 0.00878 0.01271 -0.02382 0.00000 0.00000 27 4ZZ 0.00720 0.01747 0.00496 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.01462 -0.00789 29 4XZ 0.00000 0.00000 0.00000 0.00953 0.00783 30 4YZ -0.00959 -0.01669 0.00454 0.00000 0.00000 31 3 F 1S 0.10775 -0.04470 -0.02002 0.00000 0.00000 32 2S -0.23243 0.08535 0.03629 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.34749 -0.48690 34 2PY 0.09426 -0.21740 -0.32645 0.00000 0.00000 35 2PZ 0.07786 -0.28528 0.07255 0.00000 0.00000 36 3S -0.31866 0.18510 0.08391 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.22548 -0.32617 38 3PY 0.03643 -0.12822 -0.21057 0.00000 0.00000 39 3PZ 0.03536 -0.16843 0.05169 0.00000 0.00000 40 4XX 0.00098 -0.00039 -0.00011 0.00000 0.00000 41 4YY 0.00878 -0.01271 -0.02382 0.00000 0.00000 42 4ZZ 0.00720 -0.01747 0.00496 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.01462 -0.00789 44 4XZ 0.00000 0.00000 0.00000 0.00953 -0.00783 45 4YZ 0.00959 -0.01669 -0.00454 0.00000 0.00000 11 12 13 14 15 (A1)--O (B2)--O (B1)--O (A1)--V (B2)--V Eigenvalues -- -0.43776 -0.43136 -0.33053 -0.08778 -0.05373 1 1 O 1S 0.05635 0.00000 0.00000 0.07747 0.00000 2 2S -0.12546 0.00000 0.00000 -0.23834 0.00000 3 2PX 0.00000 0.00000 0.58508 0.00000 0.00000 4 2PY 0.00000 -0.03375 0.00000 0.00000 0.63668 5 2PZ -0.25234 0.00000 0.00000 0.55281 0.00000 6 3S -0.25131 0.00000 0.00000 -0.36796 0.00000 7 3PX 0.00000 0.00000 0.36101 0.00000 0.00000 8 3PY 0.00000 0.02266 0.00000 0.00000 0.53300 9 3PZ -0.11380 0.00000 0.00000 0.47270 0.00000 10 4XX -0.00008 0.00000 0.00000 -0.01277 0.00000 11 4YY 0.02872 0.00000 0.00000 0.01803 0.00000 12 4ZZ -0.00052 0.00000 0.00000 -0.01350 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00347 0.00000 0.00000 15 4YZ 0.00000 0.01512 0.00000 0.00000 0.02447 16 2 F 1S 0.00198 0.00014 0.00000 -0.03738 0.03738 17 2S 0.01588 -0.01336 0.00000 0.08386 -0.11108 18 2PX 0.00000 0.00000 -0.34230 0.00000 0.00000 19 2PY 0.05425 0.39616 0.00000 -0.35459 0.21326 20 2PZ 0.44718 0.30009 0.00000 0.15583 -0.28846 21 3S -0.03365 0.01450 0.00000 0.23260 -0.19182 22 3PX 0.00000 0.00000 -0.24274 0.00000 0.00000 23 3PY 0.04037 0.26715 0.00000 -0.32373 0.20007 24 3PZ 0.30997 0.19396 0.00000 0.14419 -0.25156 25 4XX 0.00664 -0.00476 0.00000 -0.00136 -0.01382 26 4YY 0.00837 -0.01694 0.00000 -0.01489 -0.00867 27 4ZZ 0.01545 0.00155 0.00000 0.00162 0.00377 28 4XY 0.00000 0.00000 -0.00453 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00541 0.00000 0.00000 30 4YZ -0.01023 0.00449 0.00000 0.01061 -0.01186 31 3 F 1S 0.00198 -0.00014 0.00000 -0.03738 -0.03738 32 2S 0.01588 0.01336 0.00000 0.08386 0.11108 33 2PX 0.00000 0.00000 -0.34230 0.00000 0.00000 34 2PY -0.05425 0.39616 0.00000 0.35459 0.21326 35 2PZ 0.44718 -0.30009 0.00000 0.15583 0.28846 36 3S -0.03365 -0.01450 0.00000 0.23260 0.19182 37 3PX 0.00000 0.00000 -0.24274 0.00000 0.00000 38 3PY -0.04037 0.26715 0.00000 0.32373 0.20007 39 3PZ 0.30997 -0.19396 0.00000 0.14419 0.25156 40 4XX 0.00664 0.00476 0.00000 -0.00136 0.01382 41 4YY 0.00837 0.01694 0.00000 -0.01489 0.00867 42 4ZZ 0.01545 -0.00155 0.00000 0.00162 -0.00377 43 4XY 0.00000 0.00000 0.00453 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00541 0.00000 0.00000 45 4YZ 0.01023 0.00449 0.00000 -0.01061 -0.01186 16 17 18 19 20 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.71547 0.76755 0.80350 0.82737 1.04460 1 1 O 1S -0.02375 0.00000 0.03044 0.00000 -0.00750 2 2S -1.03959 0.00000 0.09264 0.00000 0.02825 3 2PX 0.00000 0.00000 0.00000 -0.87943 0.00000 4 2PY 0.00000 -0.67862 0.00000 0.00000 0.00000 5 2PZ -0.32516 0.00000 -0.68844 0.00000 -0.03366 6 3S 1.74418 0.00000 -0.59365 0.00000 0.22982 7 3PX 0.00000 0.00000 0.00000 1.03164 0.00000 8 3PY 0.00000 1.43620 0.00000 0.00000 0.00000 9 3PZ 0.32855 0.00000 1.22549 0.00000 -0.39435 10 4XX -0.28932 0.00000 0.00584 0.00000 -0.01280 11 4YY -0.40285 0.00000 -0.03338 0.00000 0.20573 12 4ZZ -0.34010 0.00000 0.01888 0.00000 -0.09744 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.02362 0.00000 15 4YZ 0.00000 -0.05129 0.00000 0.00000 0.00000 16 2 F 1S -0.02153 -0.00396 0.00740 0.00000 -0.00572 17 2S -0.62887 -0.39698 0.50191 0.00000 -0.27066 18 2PX 0.00000 0.00000 0.00000 -0.22719 0.00000 19 2PY 0.02502 -0.21932 0.00979 0.00000 -0.54542 20 2PZ 0.01945 -0.01520 -0.23863 0.00000 -0.27031 21 3S 1.03960 0.29523 -0.54465 0.00000 0.36399 22 3PX 0.00000 0.00000 0.00000 0.04959 0.00000 23 3PY 0.01769 0.38992 -0.35665 0.00000 0.72082 24 3PZ -0.07772 -0.31065 0.30274 0.00000 0.19021 25 4XX -0.26166 -0.13208 0.16894 0.00000 -0.09232 26 4YY -0.28275 -0.27194 0.29703 0.00000 -0.21877 27 4ZZ -0.30697 -0.20824 0.25967 0.00000 -0.07483 28 4XY 0.00000 0.00000 0.00000 -0.00147 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 30 4YZ 0.05113 0.14088 -0.10778 0.00000 -0.05005 31 3 F 1S -0.02153 0.00396 0.00740 0.00000 -0.00572 32 2S -0.62887 0.39698 0.50191 0.00000 -0.27066 33 2PX 0.00000 0.00000 0.00000 -0.22719 0.00000 34 2PY -0.02502 -0.21932 -0.00979 0.00000 0.54542 35 2PZ 0.01945 0.01520 -0.23863 0.00000 -0.27031 36 3S 1.03960 -0.29523 -0.54465 0.00000 0.36399 37 3PX 0.00000 0.00000 0.00000 0.04959 0.00000 38 3PY -0.01769 0.38992 0.35665 0.00000 -0.72082 39 3PZ -0.07772 0.31065 0.30274 0.00000 0.19021 40 4XX -0.26166 0.13208 0.16894 0.00000 -0.09232 41 4YY -0.28275 0.27194 0.29703 0.00000 -0.21877 42 4ZZ -0.30697 0.20824 0.25967 0.00000 -0.07483 43 4XY 0.00000 0.00000 0.00000 0.00147 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 45 4YZ -0.05113 0.14088 0.10778 0.00000 0.05005 21 22 23 24 25 (B2)--V (A2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 1.06381 1.15449 1.15802 1.18942 1.28962 1 1 O 1S 0.00000 0.00000 -0.04847 0.00000 0.00000 2 2S 0.00000 0.00000 -0.60301 0.00000 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-0.00008 0.00000 -0.00333 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00025 0.00000 36 3S 0.00178 0.00000 0.00037 0.00000 -0.00002 37 3PX 0.00000 0.00029 0.00000 0.00000 0.00000 38 3PY 0.00037 0.00000 -0.01801 0.00000 -0.00009 39 3PZ 0.00000 0.00000 0.00000 0.00293 0.00000 40 4XX -0.00002 0.00000 -0.00009 0.00000 0.00000 41 4YY -0.00019 0.00000 -0.00017 0.00000 0.00000 42 4ZZ -0.00001 0.00000 -0.00019 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 26 27 28 29 30 26 4YY 0.00396 27 4ZZ 0.00055 0.00205 28 4XY 0.00000 0.00000 0.00059 29 4XZ 0.00000 0.00000 0.00000 0.00036 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 31 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00019 -0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00017 -0.00019 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00006 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 F 1S 2.08822 32 2S -0.05355 0.58420 33 2PX 0.00000 0.00000 0.94997 34 2PY 0.00000 0.00000 0.00000 0.65588 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.77151 36 3S -0.04099 0.44824 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.31994 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.21082 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.25279 40 4XX -0.00039 0.00224 0.00000 0.00000 0.00000 41 4YY -0.00052 0.00782 0.00000 0.00000 0.00000 42 4ZZ -0.00046 0.00526 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.64314 37 3PX 0.00000 0.43230 38 3PY 0.00000 0.00000 0.27348 39 3PZ 0.00000 0.00000 0.00000 0.33382 40 4XX 0.00232 0.00000 0.00000 0.00000 0.00032 41 4YY 0.00438 0.00000 0.00000 0.00000 0.00024 42 4ZZ 0.00282 0.00000 0.00000 0.00000 0.00018 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 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00396 42 4ZZ 0.00055 0.00205 43 4XY 0.00000 0.00000 0.00059 44 4XZ 0.00000 0.00000 0.00000 0.00036 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 Gross orbital populations: 1 1 1 O 1S 1.99340 2 2S 1.02200 3 2PX 1.33472 4 2PY 0.56544 5 2PZ 0.71661 6 3S 0.87980 7 3PX 0.65818 8 3PY 0.23069 9 3PZ 0.32188 10 4XX -0.01048 11 4YY 0.02637 12 4ZZ 0.01348 13 4XY 0.00735 14 4XZ 0.00448 15 4YZ 0.02174 16 2 F 1S 1.99364 17 2S 0.98152 18 2PX 1.26471 19 2PY 0.90864 20 2PZ 1.04958 21 3S 0.95767 22 3PX 0.72701 23 3PY 0.53774 24 3PZ 0.61623 25 4XX 0.00524 26 4YY 0.03099 27 4ZZ 0.01860 28 4XY 0.00363 29 4XZ 0.00229 30 4YZ 0.00969 31 3 F 1S 1.99364 32 2S 0.98152 33 2PX 1.26471 34 2PY 0.90864 35 2PZ 1.04958 36 3S 0.95767 37 3PX 0.72701 38 3PY 0.53774 39 3PZ 0.61623 40 4XX 0.00524 41 4YY 0.03099 42 4ZZ 0.01860 43 4XY 0.00363 44 4XZ 0.00229 45 4YZ 0.00969 Condensed to atoms (all electrons): 1 2 3 1 O 7.660652 0.062503 0.062503 2 F 0.062503 9.064817 -0.020150 3 F 0.062503 -0.020150 9.064817 Mulliken charges: 1 1 O 0.214341 2 F -0.107171 3 F -0.107171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.214341 2 F -0.107171 3 F -0.107171 Electronic spatial extent (au): = 125.6761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2061 Tot= 0.2061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5375 YY= -14.1074 ZZ= -13.8893 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3594 YY= 0.0707 ZZ= 0.2887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4734 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7605 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8316 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.3353 YYYY= -72.6793 ZZZZ= -21.7999 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.1177 XXZZ= -5.3608 YYZZ= -15.0328 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.340301071518D+01 E-N=-8.003213532187D+02 KE= 2.727449733941D+02 Symmetry A1 KE= 1.588585666828D+02 Symmetry A2 KE= 6.739184953209D+00 Symmetry B1 KE= 1.207343344309D+01 Symmetry B2 KE= 9.507378831496D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.776355 37.089301 2 (B2)--O -24.776353 37.087905 3 (A1)--O -19.370235 29.042469 4 (A1)--O -1.329545 3.250320 5 (B2)--O -1.220831 3.916624 6 (A1)--O -0.939016 3.884543 7 (B2)--O -0.608934 3.022273 8 (A1)--O -0.562963 2.760300 9 (B1)--O -0.537130 2.643869 10 (A2)--O -0.448778 3.369592 11 (A1)--O -0.437758 3.402351 12 (B2)--O -0.431365 3.510092 13 (B1)--O -0.330530 3.392848 14 (A1)--V -0.087778 4.266716 15 (B2)--V -0.053734 4.074380 16 (A1)--V 0.715469 2.100507 17 (B2)--V 0.767551 2.821088 18 (A1)--V 0.803498 3.058357 19 (B1)--V 0.827369 3.556686 20 (A1)--V 1.044601 4.213071 21 (B2)--V 1.063808 3.282902 22 (A2)--V 1.154486 4.459856 23 (A1)--V 1.158024 3.419447 24 (B1)--V 1.189416 4.201239 25 (B2)--V 1.289616 4.232494 26 (A1)--V 1.423883 2.638526 27 (A2)--V 1.460740 2.598340 28 (A1)--V 1.462555 3.239677 29 (B1)--V 1.496682 2.604863 30 (B2)--V 1.557833 3.419018 31 (B1)--V 1.815413 2.834864 32 (B2)--V 1.827392 2.950885 33 (A2)--V 1.834974 2.849291 34 (A1)--V 1.850611 3.004308 35 (A1)--V 2.019564 4.011853 36 (B2)--V 2.027552 3.773421 37 (B2)--V 2.075177 4.230865 38 (A2)--V 2.391506 3.613256 39 (B1)--V 2.397128 3.629228 40 (A1)--V 2.604801 3.965604 41 (A1)--V 3.079036 7.250024 42 (B2)--V 3.104705 5.415540 43 (A1)--V 3.368314 7.033568 44 (B2)--V 3.833478 10.526558 45 (A1)--V 3.855532 11.038094 Total kinetic energy from orbitals= 2.727449733941D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286476/Gau-15078.EIn" output file "/scratch/webmo-13362/286476/Gau-15078.EOu" message file "/scratch/webmo-13362/286476/Gau-15078.EMs" fchk file "/scratch/webmo-13362/286476/Gau-15078.EFC" mat. el file "/scratch/webmo-13362/286476/Gau-15078.EUF" Writing Wrt12E file "/scratch/webmo-13362/286476/Gau-15078.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1035 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: OF2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.37016 2 O 1 s Val( 2s) 1.85501 -0.93561 3 O 1 s Ryd( 3s) 0.00611 1.36305 4 O 1 s Ryd( 4s) 0.00000 3.34843 5 O 1 px Val( 2p) 1.99696 -0.41483 6 O 1 px Ryd( 3p) 0.00074 0.84907 7 O 1 py Val( 2p) 0.82585 -0.33205 8 O 1 py Ryd( 3p) 0.00352 0.95295 9 O 1 pz Val( 2p) 1.09943 -0.36217 10 O 1 pz Ryd( 3p) 0.00084 0.91916 11 O 1 dxy Ryd( 3d) 0.00081 1.89015 12 O 1 dxz Ryd( 3d) 0.00125 1.85074 13 O 1 dyz Ryd( 3d) 0.00252 2.50406 14 O 1 dx2y2 Ryd( 3d) 0.00139 2.23295 15 O 1 dz2 Ryd( 3d) 0.00177 1.97611 16 F 2 s Cor( 1s) 2.00000 -24.77633 17 F 2 s Val( 2s) 1.93192 -1.13946 18 F 2 s Ryd( 3s) 0.00218 1.45486 19 F 2 s Ryd( 4s) 0.00004 3.37642 20 F 2 px Val( 2p) 1.99878 -0.44823 21 F 2 px Ryd( 3p) 0.00024 1.19412 22 F 2 py Val( 2p) 1.47718 -0.42335 23 F 2 py Ryd( 3p) 0.00056 1.36047 24 F 2 pz Val( 2p) 1.68580 -0.43248 25 F 2 pz Ryd( 3p) 0.00027 1.30249 26 F 2 dxy Ryd( 3d) 0.00069 1.91373 27 F 2 dxz Ryd( 3d) 0.00040 1.87846 28 F 2 dyz Ryd( 3d) 0.00199 2.28700 29 F 2 dx2y2 Ryd( 3d) 0.00115 2.04813 30 F 2 dz2 Ryd( 3d) 0.00069 1.96296 31 F 3 s Cor( 1s) 2.00000 -24.77633 32 F 3 s Val( 2s) 1.93192 -1.13946 33 F 3 s Ryd( 3s) 0.00218 1.45486 34 F 3 s Ryd( 4s) 0.00004 3.37642 35 F 3 px Val( 2p) 1.99878 -0.44823 36 F 3 px Ryd( 3p) 0.00024 1.19412 37 F 3 py Val( 2p) 1.47718 -0.42335 38 F 3 py Ryd( 3p) 0.00056 1.36047 39 F 3 pz Val( 2p) 1.68580 -0.43248 40 F 3 pz Ryd( 3p) 0.00027 1.30249 41 F 3 dxy Ryd( 3d) 0.00069 1.91373 42 F 3 dxz Ryd( 3d) 0.00040 1.87846 43 F 3 dyz Ryd( 3d) 0.00199 2.28700 44 F 3 dx2y2 Ryd( 3d) 0.00115 2.04813 45 F 3 dz2 Ryd( 3d) 0.00069 1.96296 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 0.20380 2.00000 5.77725 0.01895 7.79620 F 2 -0.10190 2.00000 7.09368 0.00822 9.10190 F 3 -0.10190 2.00000 7.09368 0.00822 9.10190 ==================================================================== * Total * 0.00000 6.00000 19.96461 0.03539 26.00000 Natural Population --------------------------------------------------------- Core 6.00000 ( 99.9999% of 6) Valence 19.96461 ( 99.8231% of 20) Natural Minimal Basis 25.96461 ( 99.8639% of 26) Natural Rydberg Basis 0.03539 ( 0.1361% of 26) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.86)2p( 3.92)3s( 0.01)3p( 0.01)3d( 0.01) F 2 [core]2s( 1.93)2p( 5.16) F 3 [core]2s( 1.93)2p( 5.16) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 25.88779 0.11221 3 2 0 8 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 6.00000 (100.000% of 6) Valence Lewis 19.88779 ( 99.439% of 20) ================== ============================= Total Lewis 25.88779 ( 99.568% of 26) ----------------------------------------------------- Valence non-Lewis 0.10196 ( 0.392% of 26) Rydberg non-Lewis 0.01025 ( 0.039% of 26) ================== ============================= Total non-Lewis 0.11221 ( 0.432% of 26) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99961) LP ( 1) O 1 s( 86.14%)p 0.16( 13.85%)d 0.00( 0.01%) 0.0000 0.9280 0.0138 -0.0001 0.0000 0.0000 0.0000 0.0000 0.3719 -0.0135 0.0000 0.0000 0.0000 -0.0058 -0.0059 5. (1.99853) LP ( 2) O 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0205 0.0000 0.0000 0.0000 6. (1.99950) LP ( 1) F 2 s( 90.83%)p 0.10( 9.17%)d 0.00( 0.00%) 0.0000 0.9530 0.0066 0.0001 0.0000 0.0000 0.1510 -0.0025 -0.2625 0.0010 0.0000 0.0000 0.0001 -0.0024 -0.0016 7. (1.99936) LP ( 2) F 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0097 0.0000 0.0000 0.0000 8. (1.94921) LP ( 3) F 2 s( 1.31%)p75.07( 98.65%)d 0.03( 0.04%) 0.0000 0.1146 -0.0019 -0.0004 0.0000 0.0000 0.6225 0.0043 0.7739 0.0020 0.0000 0.0000 -0.0045 0.0100 0.0169 9. (1.99950) LP ( 1) F 3 s( 90.83%)p 0.10( 9.17%)d 0.00( 0.00%) 0.0000 0.9530 0.0066 0.0001 0.0000 0.0000 -0.1510 0.0025 -0.2625 0.0010 0.0000 0.0000 -0.0001 -0.0024 -0.0016 10. (1.99936) LP ( 2) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0039 0.0000 0.0000 0.0000 0.0000 0.0133 0.0097 0.0000 0.0000 0.0000 11. (1.94921) LP ( 3) F 3 s( 1.31%)p75.07( 98.65%)d 0.03( 0.04%) 0.0000 0.1146 -0.0019 -0.0004 0.0000 0.0000 -0.6225 -0.0043 0.7739 0.0020 0.0000 0.0000 0.0045 0.0100 0.0169 12. (1.99676) BD ( 1) O 1- F 2 ( 43.43%) 0.6590* O 1 s( 7.19%)p12.88( 92.59%)d 0.03( 0.22%) 0.0000 0.2626 -0.0537 0.0001 0.0000 0.0000 0.7050 0.0399 -0.6537 -0.0070 0.0000 0.0000 -0.0381 -0.0205 0.0186 ( 56.57%) 0.7521* F 2 s( 7.99%)p11.48( 91.76%)d 0.03( 0.24%) 0.0000 0.2799 -0.0398 -0.0005 0.0000 0.0000 -0.7662 0.0128 0.5748 -0.0086 0.0000 0.0000 -0.0397 -0.0288 0.0013 13. (1.99676) BD ( 1) O 1- F 3 ( 43.43%) 0.6590* O 1 s( 7.19%)p12.88( 92.59%)d 0.03( 0.22%) 0.0000 0.2626 -0.0537 0.0001 0.0000 0.0000 -0.7050 -0.0399 -0.6537 -0.0070 0.0000 0.0000 0.0381 -0.0205 0.0186 ( 56.57%) 0.7521* F 3 s( 7.99%)p11.48( 91.76%)d 0.03( 0.24%) 0.0000 0.2799 -0.0398 -0.0005 0.0000 0.0000 0.7662 -0.0128 0.5748 -0.0086 0.0000 0.0000 0.0397 -0.0288 0.0013 ---------------- non-Lewis ---------------------------------------------------- 14. (0.05098) BD*( 1) O 1- F 2 ( 56.57%) 0.7521* O 1 s( 7.19%)p12.88( 92.59%)d 0.03( 0.22%) 0.0000 0.2626 -0.0537 0.0001 0.0000 0.0000 0.7050 0.0399 -0.6537 -0.0070 0.0000 0.0000 -0.0381 -0.0205 0.0186 ( 43.43%) -0.6590* F 2 s( 7.99%)p11.48( 91.76%)d 0.03( 0.24%) 0.0000 0.2799 -0.0398 -0.0005 0.0000 0.0000 -0.7662 0.0128 0.5748 -0.0086 0.0000 0.0000 -0.0397 -0.0288 0.0013 15. (0.05098) BD*( 1) O 1- F 3 ( 56.57%) 0.7521* O 1 s( 7.19%)p12.88( 92.59%)d 0.03( 0.22%) 0.0000 0.2626 -0.0537 0.0001 0.0000 0.0000 -0.7050 -0.0399 -0.6537 -0.0070 0.0000 0.0000 0.0381 -0.0205 0.0186 ( 43.43%) -0.6590* F 3 s( 7.99%)p11.48( 91.76%)d 0.03( 0.24%) 0.0000 0.2799 -0.0398 -0.0005 0.0000 0.0000 0.7662 -0.0128 0.5748 -0.0086 0.0000 0.0000 0.0397 -0.0288 0.0013 16. (0.00249) RY ( 1) O 1 s( 32.94%)p 0.18( 6.09%)d 1.85( 60.98%) 0.0000 0.0192 0.5733 0.0171 0.0000 0.0000 0.0000 0.0000 -0.0429 0.2429 0.0000 0.0000 0.0000 0.5399 0.5641 17. (0.00177) RY ( 2) O 1 s( 0.00%)p 1.00( 83.87%)d 0.19( 16.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0734 0.9128 0.0000 0.0000 0.0000 0.0000 -0.4017 0.0000 0.0000 18. (0.00081) RY ( 3) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00042) RY ( 4) O 1 s( 0.00%)p 1.00( 1.00%)d98.55( 99.00%) 0.0000 0.0000 0.0000 0.0000 0.0185 -0.0985 0.0000 0.0000 0.0000 0.0000 0.0000 0.9950 0.0000 0.0000 0.0000 20. (0.00032) RY ( 5) O 1 s( 2.20%)p37.35( 82.04%)d 7.17( 15.76%) 0.0000 0.0124 0.1408 -0.0445 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9057 0.0000 0.0000 0.0000 -0.3358 -0.2117 21. (0.00029) RY ( 6) O 1 s( 0.00%)p 1.00( 16.43%)d 5.09( 83.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0266 0.4044 0.0000 0.0000 0.0000 0.0000 0.9142 0.0000 0.0000 22. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 23. (0.00000) RY ( 8) O 1 s( 63.99%)p 0.00( 0.23%)d 0.56( 35.77%) 24. (0.00000) RY ( 9) O 1 s( 37.75%)p 0.23( 8.86%)d 1.41( 53.39%) 25. (0.00000) RY (10) O 1 s( 62.60%)p 0.06( 3.46%)d 0.54( 33.94%) 26. (0.00088) RY ( 1) F 2 s( 46.29%)p 0.88( 40.64%)d 0.28( 13.06%) 0.0000 0.0044 0.6787 -0.0478 0.0000 0.0000 -0.0294 -0.6365 0.0189 0.0098 0.0000 0.0000 -0.1331 0.1772 0.2855 27. (0.00075) RY ( 2) F 2 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 0.0000 0.0000 0.0000 0.0000 0.0118 0.5339 0.0000 0.0000 0.0000 0.0000 0.6619 -0.5261 0.0000 0.0000 0.0000 28. (0.00029) RY ( 3) F 2 s( 16.19%)p 4.17( 67.53%)d 1.01( 16.28%) 0.0000 0.0071 0.2096 0.3434 0.0000 0.0000 -0.0235 0.1256 0.0190 0.8115 0.0000 0.0000 0.2595 0.2255 -0.2114 29. (0.00014) RY ( 4) F 2 s( 7.95%)p 1.62( 12.86%)d 9.96( 79.20%) 0.0000 0.0066 0.2816 0.0113 0.0000 0.0000 -0.0122 -0.1592 0.0304 -0.3196 0.0000 0.0000 0.6531 -0.2919 -0.5294 30. (0.00001) RY ( 5) F 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 31. (0.00001) RY ( 6) F 2 s( 23.90%)p 0.34( 8.11%)d 2.84( 67.98%) 32. (0.00000) RY ( 7) F 2 s( 0.00%)p 1.00( 71.27%)d 0.40( 28.73%) 33. (0.00000) RY ( 8) F 2 s( 42.39%)p 0.97( 41.00%)d 0.39( 16.62%) 34. (0.00000) RY ( 9) F 2 s( 58.19%)p 0.35( 20.30%)d 0.37( 21.51%) 35. (0.00000) RY (10) F 2 s( 4.95%)p 2.02( 9.98%)d17.18( 85.07%) 36. (0.00088) RY ( 1) F 3 s( 46.29%)p 0.88( 40.64%)d 0.28( 13.06%) 0.0000 0.0044 0.6787 -0.0478 0.0000 0.0000 0.0294 0.6365 0.0189 0.0098 0.0000 0.0000 0.1331 0.1772 0.2855 37. (0.00075) RY ( 2) F 3 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.5339 0.0000 0.0000 0.0000 0.0000 0.6619 0.5261 0.0000 0.0000 0.0000 38. (0.00029) RY ( 3) F 3 s( 16.19%)p 4.17( 67.53%)d 1.01( 16.28%) 0.0000 0.0071 0.2096 0.3434 0.0000 0.0000 0.0235 -0.1256 0.0190 0.8115 0.0000 0.0000 -0.2595 0.2255 -0.2114 39. (0.00014) RY ( 4) F 3 s( 7.95%)p 1.62( 12.86%)d 9.96( 79.20%) 0.0000 0.0066 0.2816 0.0113 0.0000 0.0000 0.0122 0.1592 0.0304 -0.3196 0.0000 0.0000 -0.6531 -0.2919 -0.5294 40. (0.00001) RY ( 5) F 3 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 41. (0.00001) RY ( 6) F 3 s( 23.90%)p 0.34( 8.11%)d 2.84( 67.98%) 42. (0.00000) RY ( 7) F 3 s( 0.00%)p 1.00( 71.27%)d 0.40( 28.73%) 43. (0.00000) RY ( 8) F 3 s( 42.39%)p 0.97( 41.00%)d 0.39( 16.62%) 44. (0.00000) RY ( 9) F 3 s( 58.19%)p 0.35( 20.30%)d 0.37( 21.51%) 45. (0.00000) RY (10) F 3 s( 4.95%)p 2.02( 9.98%)d17.18( 85.07%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 2) O 1 -- -- 90.3 180.0 -- -- -- -- 7. LP ( 2) F 2 -- -- 89.9 180.1 -- -- -- -- 8. LP ( 3) F 2 -- -- 38.2 90.0 -- -- -- -- 10. LP ( 2) F 3 -- -- 89.9 179.9 -- -- -- -- 11. LP ( 3) F 3 -- -- 38.2 270.0 -- -- -- -- 12. BD ( 1) O 1- F 2 128.0 90.0 131.9 90.0 3.8 53.1 270.0 1.2 13. BD ( 1) O 1- F 3 128.0 270.0 131.9 270.0 3.8 53.1 90.0 1.2 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 2) O 1 27. RY ( 2) F 2 0.97 2.10 0.040 5. LP ( 2) O 1 37. RY ( 2) F 3 0.97 2.10 0.040 7. LP ( 2) F 2 18. RY ( 3) O 1 0.57 2.34 0.033 8. LP ( 3) F 2 15. BD*( 1) O 1- F 3 11.04 0.41 0.060 8. LP ( 3) F 2 16. RY ( 1) O 1 0.86 2.07 0.038 10. LP ( 2) F 3 18. RY ( 3) O 1 0.57 2.34 0.033 11. LP ( 3) F 3 14. BD*( 1) O 1- F 2 11.04 0.41 0.060 11. LP ( 3) F 3 16. RY ( 1) O 1 0.86 2.07 0.038 12. BD ( 1) O 1- F 2 15. BD*( 1) O 1- F 3 0.68 0.74 0.020 12. BD ( 1) O 1- F 2 36. RY ( 1) F 3 1.04 2.57 0.046 13. BD ( 1) O 1- F 3 14. BD*( 1) O 1- F 2 0.68 0.74 0.020 13. BD ( 1) O 1- F 3 26. RY ( 1) F 2 1.04 2.57 0.046 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F2O) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -19.37016 2. CR ( 1) F 2 2.00000 -24.77633 3. CR ( 1) F 3 2.00000 -24.77633 4. LP ( 1) O 1 1.99961 -0.86717 5. LP ( 2) O 1 1.99853 -0.41605 27(v),37(v) 6. LP ( 1) F 2 1.99950 -1.07758 7. LP ( 2) F 2 1.99936 -0.44870 18(v) 8. LP ( 3) F 2 1.94921 -0.45795 15(v),16(v) 9. LP ( 1) F 3 1.99950 -1.07758 10. LP ( 2) F 3 1.99936 -0.44870 18(v) 11. LP ( 3) F 3 1.94921 -0.45795 14(v),16(v) 12. BD ( 1) O 1- F 2 1.99676 -0.78286 36(v),15(g) 13. BD ( 1) O 1- F 3 1.99676 -0.78286 26(v),14(g) ------ non-Lewis ---------------------------------- 14. BD*( 1) O 1- F 2 0.05098 -0.04405 15. BD*( 1) O 1- F 3 0.05098 -0.04405 16. RY ( 1) O 1 0.00249 1.60950 17. RY ( 2) O 1 0.00177 1.09375 18. RY ( 3) O 1 0.00081 1.89015 19. RY ( 4) O 1 0.00042 1.83147 20. RY ( 5) O 1 0.00032 1.23107 21. RY ( 6) O 1 0.00029 2.35248 22. RY ( 7) O 1 0.00000 0.86955 23. RY ( 8) O 1 0.00000 2.71258 24. RY ( 9) O 1 0.00000 2.20537 25. RY (10) O 1 0.00000 2.07448 26. RY ( 1) F 2 0.00088 1.78802 27. RY ( 2) F 2 0.00075 1.68621 28. RY ( 3) F 2 0.00029 1.52118 29. RY ( 4) F 2 0.00014 1.87043 30. RY ( 5) F 2 0.00001 1.81074 31. RY ( 6) F 2 0.00001 2.73725 32. RY ( 7) F 2 0.00000 1.48982 33. RY ( 8) F 2 0.00000 1.64864 34. RY ( 9) F 2 0.00000 2.31949 35. RY (10) F 2 0.00000 1.90187 36. RY ( 1) F 3 0.00088 1.78802 37. RY ( 2) F 3 0.00075 1.68621 38. RY ( 3) F 3 0.00029 1.52118 39. RY ( 4) F 3 0.00014 1.87043 40. RY ( 5) F 3 0.00001 1.81074 41. RY ( 6) F 3 0.00001 2.73725 42. RY ( 7) F 3 0.00000 1.48982 43. RY ( 8) F 3 0.00000 1.64864 44. RY ( 9) F 3 0.00000 2.31949 45. RY (10) F 3 0.00000 1.90187 ------------------------------- Total Lewis 25.88779 ( 99.5684%) Valence non-Lewis 0.10196 ( 0.3922%) Rydberg non-Lewis 0.01025 ( 0.0394%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 2 3 3 3 END BOND S 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 744166 words of 99981831 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.11221, f(w)=0.94262 converged after 3 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.11221 0.01520 0.94262 0.95500 0.95500 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. O 2 1 1 2. F 1 3 0 3. F 1 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 94.86 2 2.57 O 1- F 2, ( O 1- F 3), ( F 2), F 3 3 2.57 ( O 1- F 2), O 1- F 3, F 2, ( F 3) --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. O t 2.0000 1.0000 1.0000 c --- 0.8469 0.8469 i --- 0.1531 0.1531 2. F t 1.0000 3.0000 0.0000 c 0.8469 --- 0.0000 i 0.1531 --- 0.0000 3. F t 1.0000 0.0000 3.0000 c 0.8469 0.0000 --- i 0.1531 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 2.0000 1.6938 0.3062 2. F 1.0000 0.8469 0.1531 3. F 1.0000 0.8469 0.1531 $NRTSTR STR ! Wgt = 94.86% LONE 1 2 2 3 3 3 END BOND S 1 2 S 1 3 END END $END Maximum scratch memory used by NBO was 1035779 words (7.90 MB) Maximum scratch memory used by G09NBO was 18623 words (0.14 MB) Read Unf file /scratch/webmo-13362/286476/Gau-15078.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title OF2 NAtoms= 3 NBasis= 45 NBsUse= 45 ICharg= 0 Multip= 1 NE= 26 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -274.649846444 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\F2O1\ZDANOVSKAIA\24-Aug-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ OF2\\0,1\O\F,1,1.40879645\F,1,1.40879645,2,103.9396751\\Version=EM64L- G09RevD.01\State=1-A1\HF=-274.6498464\RMSD=8.086e-09\Dipole=-0.0638756 ,0.,-0.0499593\Quadrupole=0.1531356,-0.2672098,0.1140743,0.,0.078686,0 .\PG=C02V [C2(O1),SGV(F2)]\\@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:05:03 2018.