Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286478/Gau-15182.inp" -scrdir="/scratch/webmo-13362/286478/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15183. 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; ---- OFCl ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O F 1 B1 Cl 1 B2 2 A1 Variables: B1 1.43272 B2 1.71277 A1 106.76717 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 1.432724 3 17 0 1.639956 0.000000 -0.494107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 F 1.432724 0.000000 3 Cl 1.712775 2.530244 0.000000 Stoichiometry ClFO Framework group CS[SG(ClFO)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.830566 0.000000 2 9 0 1.414460 0.602526 0.000000 3 17 0 -0.748832 -0.709839 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.0665528 6.0838694 5.4246853 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 13 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 100.6101925492 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+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= 49 RedAO= T EigKep= 1.12D-02 NBF= 36 13 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 36 13 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1649266. 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) = -635.063586894 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.62142 -24.75790 -19.32591 -9.53414 -7.30236 Alpha occ. eigenvalues -- -7.28698 -7.28572 -1.26322 -1.02559 -0.81232 Alpha occ. eigenvalues -- -0.56564 -0.51973 -0.49845 -0.40245 -0.39218 Alpha occ. eigenvalues -- -0.36051 -0.30600 Alpha virt. eigenvalues -- -0.12159 -0.05905 0.32245 0.37817 0.41970 Alpha virt. eigenvalues -- 0.42101 0.66285 0.70018 0.77376 0.81291 Alpha virt. eigenvalues -- 0.81720 0.92848 0.94457 0.95523 1.12183 Alpha virt. eigenvalues -- 1.19771 1.25973 1.26368 1.51237 1.55979 Alpha virt. eigenvalues -- 1.57345 1.71059 1.84133 1.91775 1.96197 Alpha virt. eigenvalues -- 2.24562 2.36888 2.38247 3.10365 3.48732 Alpha virt. eigenvalues -- 3.81432 4.23152 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.62142 -24.75790 -19.32591 -9.53414 -7.30236 1 1 O 1S 0.00000 -0.00001 0.99299 0.00001 0.00016 2 2S 0.00005 -0.00009 0.02605 0.00044 0.00155 3 2PX -0.00003 0.00029 0.00055 0.00008 0.00004 4 2PY -0.00004 -0.00003 -0.00095 -0.00003 -0.00022 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00001 -0.00001 0.00915 -0.00061 -0.00370 7 3PX 0.00005 0.00037 -0.00051 -0.00042 0.00023 8 3PY -0.00005 -0.00019 -0.00003 0.00152 0.00408 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 0.00072 -0.00772 -0.00023 0.00017 11 4YY -0.00005 -0.00004 -0.00752 -0.00077 -0.00136 12 4ZZ 0.00001 -0.00009 -0.00748 0.00045 0.00141 13 4XY -0.00004 -0.00016 0.00006 -0.00040 -0.00109 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.99312 0.00002 -0.00017 -0.00021 17 2S 0.00002 0.02006 0.00024 -0.00098 -0.00127 18 2PX 0.00001 -0.00066 -0.00021 0.00013 0.00018 19 2PY 0.00000 0.00010 0.00006 0.00011 0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00011 0.01331 -0.00087 0.00319 0.00425 22 3PX 0.00004 0.00064 -0.00019 -0.00096 -0.00149 23 3PY 0.00002 -0.00013 -0.00005 -0.00053 -0.00084 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00803 0.00059 -0.00041 -0.00041 26 4YY 0.00002 -0.00757 0.00015 -0.00071 -0.00093 27 4ZZ 0.00000 -0.00758 0.00010 -0.00074 -0.00087 28 4XY 0.00001 0.00008 -0.00009 0.00016 0.00034 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 Cl 1S 0.99600 0.00000 0.00000 -0.28469 0.00197 32 2S 0.01516 0.00002 0.00003 1.02226 -0.00724 33 2PX 0.00002 0.00000 -0.00003 0.00290 0.46977 34 2PY 0.00005 0.00001 -0.00007 0.00585 0.87187 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.02103 0.00010 -0.00030 0.07309 -0.00040 37 3PX -0.00002 0.00004 0.00006 0.00073 0.01481 38 3PY -0.00002 0.00000 0.00018 0.00119 0.02723 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4S 0.00155 -0.00026 -0.00101 -0.01141 0.00164 41 4PX 0.00000 -0.00026 -0.00024 -0.00027 -0.00348 42 4PY 0.00001 -0.00007 -0.00074 -0.00035 -0.00612 43 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5XX 0.00756 -0.00005 0.00025 -0.01636 0.00026 45 5YY 0.00757 0.00004 0.00036 -0.01561 0.00174 46 5ZZ 0.00757 0.00006 0.00018 -0.01675 -0.00031 47 5XY 0.00000 -0.00007 0.00013 0.00071 0.00128 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.28698 -7.28572 -1.26322 -1.02559 -0.81232 1 1 O 1S 0.00010 0.00000 -0.10816 -0.16071 0.11147 2 2S 0.00039 0.00000 0.24728 0.37065 -0.26597 3 2PX 0.00001 0.00000 0.08524 -0.07164 -0.07217 4 2PY -0.00007 0.00000 -0.04645 -0.09728 -0.08465 5 2PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 6 3S -0.00180 0.00000 0.18985 0.37967 -0.29831 7 3PX -0.00070 0.00000 0.01848 -0.03336 -0.02694 8 3PY 0.00022 0.00000 -0.02454 -0.06440 -0.03305 9 3PZ 0.00000 0.00033 0.00000 0.00000 0.00000 10 4XX 0.00033 0.00000 0.01716 -0.00275 -0.00615 11 4YY 0.00009 0.00000 0.00505 0.01705 0.00922 12 4ZZ 0.00042 0.00000 -0.00763 -0.00991 0.00275 13 4XY 0.00051 0.00000 -0.00300 0.01134 0.00417 14 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00040 0.00000 0.00000 0.00000 16 2 F 1S -0.00020 0.00000 -0.19377 0.12451 -0.05112 17 2S -0.00112 0.00000 0.44058 -0.27881 0.10926 18 2PX 0.00008 0.00000 -0.08745 -0.05766 0.11310 19 2PY 0.00011 0.00000 0.00975 0.00001 -0.04107 20 2PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 21 3S 0.00375 0.00000 0.38508 -0.31870 0.16436 22 3PX -0.00091 0.00000 -0.04714 -0.01986 0.05676 23 3PY -0.00051 0.00000 0.00452 0.00128 -0.02218 24 3PZ 0.00000 0.00027 0.00000 0.00000 0.00000 25 4XX -0.00061 0.00000 0.03578 0.00269 -0.01349 26 4YY -0.00074 0.00000 0.00681 -0.00269 0.00007 27 4ZZ -0.00083 0.00000 0.00447 -0.00297 0.00001 28 4XY 0.00018 0.00000 -0.00401 -0.00009 0.00565 29 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00010 0.00000 0.00000 0.00000 31 3 Cl 1S -0.00006 0.00000 0.00845 0.03815 0.07423 32 2S 0.00024 0.00000 -0.03766 -0.16948 -0.33281 33 2PX 0.87258 0.00000 -0.01086 -0.02170 0.00670 34 2PY -0.47021 0.00000 -0.01621 -0.04761 0.01404 35 2PZ 0.00000 0.99127 0.00000 0.00000 0.00000 36 3S 0.00006 0.00000 0.06841 0.33876 0.69211 37 3PX 0.02466 0.00000 0.02334 0.04874 -0.01425 38 3PY -0.01308 0.00000 0.03448 0.10626 -0.02891 39 3PZ 0.00000 0.02767 0.00000 0.00000 0.00000 40 4S -0.00017 0.00000 0.00787 0.06743 0.27847 41 4PX -0.00672 0.00000 -0.00125 -0.01035 0.00012 42 4PY 0.00341 0.00000 -0.00584 -0.01259 -0.00764 43 4PZ 0.00000 -0.00740 0.00000 0.00000 0.00000 44 5XX 0.00041 0.00000 0.00206 -0.00676 -0.00664 45 5YY -0.00029 0.00000 0.00890 0.02491 -0.00571 46 5ZZ 0.00009 0.00000 -0.00513 -0.01551 -0.01091 47 5XY 0.00029 0.00000 0.01041 0.02106 0.00248 48 5XZ 0.00000 0.00019 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00038 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.56564 -0.51973 -0.49845 -0.40245 -0.39218 1 1 O 1S 0.02132 -0.04854 0.00000 0.04438 0.00000 2 2S -0.04448 0.10903 0.00000 -0.10683 0.00000 3 2PX 0.40153 -0.11982 0.00000 0.04667 0.00000 4 2PY 0.10881 0.39657 0.00000 -0.28636 0.00000 5 2PZ 0.00000 0.00000 0.41733 0.00000 0.24815 6 3S -0.10067 0.17647 0.00000 -0.16239 0.00000 7 3PX 0.21403 -0.07077 0.00000 0.03546 0.00000 8 3PY 0.06782 0.24478 0.00000 -0.17517 0.00000 9 3PZ 0.00000 0.00000 0.26723 0.00000 0.15289 10 4XX 0.01992 0.00106 0.00000 0.00676 0.00000 11 4YY -0.01232 -0.02807 0.00000 0.01590 0.00000 12 4ZZ 0.00060 0.00321 0.00000 -0.00448 0.00000 13 4XY -0.01984 0.01782 0.00000 0.01520 0.00000 14 4XZ 0.00000 0.00000 0.01188 0.00000 -0.01454 15 4YZ 0.00000 0.00000 -0.02047 0.00000 -0.01623 16 2 F 1S 0.04343 -0.01322 0.00000 0.00030 0.00000 17 2S -0.07554 0.02006 0.00000 0.01026 0.00000 18 2PX -0.39026 0.21373 0.00000 -0.01203 0.00000 19 2PY 0.12844 0.32536 0.00000 0.56789 0.00000 20 2PZ 0.00000 0.00000 0.45186 0.00000 -0.44968 21 3S -0.19557 0.06885 0.00000 -0.02334 0.00000 22 3PX -0.23557 0.13491 0.00000 -0.00121 0.00000 23 3PY 0.07626 0.21505 0.00000 0.39088 0.00000 24 3PZ 0.00000 0.00000 0.29642 0.00000 -0.31115 25 4XX 0.03246 -0.01668 0.00000 0.00458 0.00000 26 4YY 0.00554 0.00003 0.00000 0.00513 0.00000 27 4ZZ 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0.00000 48 5XZ 0.00000 0.00000 0.01339 0.00000 0.00813 49 5YZ 0.00000 0.00000 0.02298 0.00000 0.02071 16 17 18 19 20 O O V V V Eigenvalues -- -0.36051 -0.30600 -0.12159 -0.05905 0.32245 1 1 O 1S -0.02483 0.00000 -0.07453 -0.02105 0.02095 2 2S 0.05242 0.00000 0.16748 0.07996 -0.02634 3 2PX -0.02651 0.00000 0.10820 0.58131 0.02569 4 2PY 0.06189 0.00000 -0.45345 0.11752 -0.11206 5 2PZ 0.00000 -0.50283 0.00000 0.00000 0.00000 6 3S 0.12366 0.00000 0.52670 0.02028 -0.48830 7 3PX 0.00097 0.00000 0.07187 0.53949 0.10578 8 3PY 0.03601 0.00000 -0.43975 0.10839 0.27209 9 3PZ 0.00000 -0.34584 0.00000 0.00000 0.00000 10 4XX -0.02072 0.00000 -0.02814 -0.01667 -0.00545 11 4YY 0.00574 0.00000 0.00276 0.01739 -0.04715 12 4ZZ -0.00184 0.00000 -0.01348 0.01183 0.04020 13 4XY -0.00225 0.00000 -0.00689 -0.00641 -0.04334 14 4XZ 0.00000 -0.00052 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00739 0.00000 0.00000 0.00000 16 2 F 1S 0.00647 0.00000 0.01694 0.04750 0.00542 17 2S -0.02654 0.00000 -0.04732 -0.12699 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0.00000 0.00000 0.00000 46 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 5XY 0.00000 0.00000 0.00001 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 Cl 1S 2.16128 32 2S -0.16557 2.39423 33 2PX 0.00000 0.00000 2.11297 34 2PY 0.00000 0.00000 0.00000 2.06628 35 2PZ 0.00000 0.00000 0.00000 0.00000 2.13865 36 3S 0.00064 -0.16102 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.10640 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.06623 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12866 40 4S 0.00216 -0.06814 0.00000 0.00000 0.00000 41 4PX 0.00000 0.00000 -0.01359 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 -0.00737 0.00000 43 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01712 44 5XX 0.00006 -0.00411 0.00000 0.00000 0.00000 45 5YY 0.00006 -0.00449 0.00000 0.00000 0.00000 46 5ZZ 0.00006 -0.00364 0.00000 0.00000 0.00000 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 1.31427 37 3PX 0.00000 0.99256 38 3PY 0.00000 0.00000 0.67131 39 3PZ 0.00000 0.00000 0.00000 1.17068 40 4S 0.41367 0.00000 0.00000 0.00000 0.23140 41 4PX 0.00000 0.28279 0.00000 0.00000 0.00000 42 4PY 0.00000 0.00000 0.14346 0.00000 0.00000 43 4PZ 0.00000 0.00000 0.00000 0.36502 0.00000 44 5XX -0.01151 0.00000 0.00000 0.00000 -0.00270 45 5YY -0.00604 0.00000 0.00000 0.00000 -0.00838 46 5ZZ -0.01688 0.00000 0.00000 0.00000 -0.00218 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PX 0.21652 42 4PY 0.00000 0.09391 43 4PZ 0.00000 0.00000 0.29407 44 5XX 0.00000 0.00000 0.00000 0.00176 45 5YY 0.00000 0.00000 0.00000 -0.00009 0.00580 46 5ZZ 0.00000 0.00000 0.00000 0.00031 -0.00034 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 5ZZ 0.00179 47 5XY 0.00000 0.00370 48 5XZ 0.00000 0.00000 0.00073 49 5YZ 0.00000 0.00000 0.00000 0.00318 Gross orbital populations: 1 1 1 O 1S 1.99325 2 2S 0.99401 3 2PX 0.59050 4 2PY 0.78387 5 2PZ 1.28716 6 3S 0.96098 7 3PX 0.29359 8 3PY 0.47652 9 3PZ 0.69744 10 4XX 0.02172 11 4YY 0.01587 12 4ZZ -0.01482 13 4XY 0.01292 14 4XZ 0.00589 15 4YZ 0.00366 16 2 F 1S 1.99362 17 2S 0.97971 18 2PX 0.73937 19 2PY 1.22285 20 2PZ 1.25879 21 3S 0.95990 22 3PX 0.44058 23 3PY 0.72277 24 3PZ 0.73296 25 4XX 0.04541 26 4YY 0.00740 27 4ZZ 0.00528 28 4XY 0.00415 29 4XZ 0.00481 30 4YZ 0.00015 31 3 Cl 1S 1.99866 32 2S 1.98812 33 2PX 1.99131 34 2PY 1.98786 35 2PZ 1.99325 36 3S 1.51339 37 3PX 1.21235 38 3PY 0.87607 39 3PZ 1.39143 40 4S 0.49795 41 4PX 0.48679 42 4PY 0.21997 43 4PZ 0.61337 44 5XX -0.01552 45 5YY 0.00559 46 5ZZ -0.02382 47 5XY 0.01187 48 5XZ 0.00209 49 5YZ 0.00901 Condensed to atoms (all electrons): 1 2 3 1 O 7.991383 0.054600 0.076566 2 F 0.054600 9.082623 -0.019495 3 Cl 0.076566 -0.019495 16.702652 Mulliken charges: 1 1 O -0.122548 2 F -0.117728 3 Cl 0.240277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.122548 2 F -0.117728 3 Cl 0.240277 Electronic spatial extent (au): = 208.7117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6498 Y= -0.7346 Z= 0.0000 Tot= 0.9808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5830 YY= -20.9794 ZZ= -22.5419 XY= 0.6992 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1184 YY= 0.7220 ZZ= -0.8405 XY= 0.6992 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4703 YYY= 2.0890 ZZZ= 0.0000 XYY= 0.2932 XXY= 0.2044 XXZ= 0.0000 XZZ= 2.9178 YZZ= 1.7619 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -110.8383 YYYY= -79.8827 ZZZZ= -19.6505 XXXY= -29.1218 XXXZ= 0.0000 YYYX= -26.6244 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.2593 XXZZ= -22.8035 YYZZ= -18.0749 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.5677 N-N= 1.006101925492D+02 E-N=-1.710104619338D+03 KE= 6.323980370760D+02 Symmetry A' KE= 5.745504748936D+02 Symmetry A" KE= 5.784756218237D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.621419 136.907626 2 O -24.757896 37.088453 3 O -19.325913 29.039084 4 O -9.534138 21.552304 5 O -7.302360 20.530503 6 O -7.286980 20.558272 7 O -7.285718 20.560443 8 O -1.263220 3.388114 9 O -1.025586 3.343999 10 O -0.812321 3.488765 11 O -0.565635 2.856104 12 O -0.519726 2.604653 13 O -0.498454 2.566103 14 O -0.402449 3.303381 15 O -0.392175 2.867675 16 O -0.360515 2.613979 17 O -0.305998 2.929560 18 V -0.121594 3.290139 19 V -0.059050 3.810978 20 V 0.322455 2.082403 21 V 0.378168 2.639540 22 V 0.419701 2.608530 23 V 0.421008 2.627707 24 V 0.662845 2.735807 25 V 0.700178 2.893239 26 V 0.773758 2.464714 27 V 0.812908 2.625239 28 V 0.817200 2.624382 29 V 0.928478 3.520041 30 V 0.944565 3.030962 31 V 0.955229 3.299378 32 V 1.121835 3.293194 33 V 1.197709 4.279125 34 V 1.259732 2.888080 35 V 1.263682 4.162719 36 V 1.512369 2.602839 37 V 1.559788 3.214686 38 V 1.573447 2.981612 39 V 1.710588 2.835020 40 V 1.841331 2.905863 41 V 1.917748 3.022521 42 V 1.961966 4.083931 43 V 2.245620 4.608062 44 V 2.368882 3.584759 45 V 2.382465 3.682141 46 V 3.103651 6.274626 47 V 3.487322 8.596045 48 V 3.814322 10.873192 49 V 4.231516 14.734110 Total kinetic energy from orbitals= 6.323980370760D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286478/Gau-15183.EIn" output file "/scratch/webmo-13362/286478/Gau-15183.EOu" message file "/scratch/webmo-13362/286478/Gau-15183.EMs" fchk file "/scratch/webmo-13362/286478/Gau-15183.EFC" mat. el file "/scratch/webmo-13362/286478/Gau-15183.EUF" Writing Wrt12E file "/scratch/webmo-13362/286478/Gau-15183.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 1225 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: OFCl NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.32586 2 O 1 s Val( 2s) 1.86470 -0.92609 3 O 1 s Ryd( 3s) 0.00250 1.38963 4 O 1 s Ryd( 4s) 0.00002 3.41124 5 O 1 px Val( 2p) 0.93381 -0.33449 6 O 1 px Ryd( 3p) 0.00271 0.97709 7 O 1 py Val( 2p) 1.32341 -0.38129 8 O 1 py Ryd( 3p) 0.00052 0.95454 9 O 1 pz Val( 2p) 1.99351 -0.39710 10 O 1 pz Ryd( 3p) 0.00008 0.86139 11 O 1 dxy Ryd( 3d) 0.00292 1.91142 12 O 1 dxz Ryd( 3d) 0.00069 1.82962 13 O 1 dyz Ryd( 3d) 0.00188 1.72321 14 O 1 dx2y2 Ryd( 3d) 0.00325 2.10959 15 O 1 dz2 Ryd( 3d) 0.00222 1.94988 16 F 2 s Cor( 1s) 2.00000 -24.75786 17 F 2 s Val( 2s) 1.93382 -1.12212 18 F 2 s Ryd( 3s) 0.00258 1.43329 19 F 2 s Ryd( 4s) 0.00002 3.47280 20 F 2 px Val( 2p) 1.21565 -0.38985 21 F 2 px Ryd( 3p) 0.00074 1.44070 22 F 2 py Val( 2p) 1.95680 -0.43172 23 F 2 py Ryd( 3p) 0.00068 1.23286 24 F 2 pz Val( 2p) 1.99881 -0.43143 25 F 2 pz Ryd( 3p) 0.00032 1.20648 26 F 2 dxy Ryd( 3d) 0.00083 2.05087 27 F 2 dxz Ryd( 3d) 0.00080 2.00218 28 F 2 dyz Ryd( 3d) 0.00001 1.83406 29 F 2 dx2y2 Ryd( 3d) 0.00147 2.30901 30 F 2 dz2 Ryd( 3d) 0.00057 1.99612 31 Cl 3 s Cor( 1s) 2.00000 -101.61782 32 Cl 3 s Cor( 2s) 2.00000 -9.53743 33 Cl 3 s Val( 3s) 1.92399 -0.81120 34 Cl 3 s Ryd( 4s) 0.00631 0.37799 35 Cl 3 s Ryd( 5s) 0.00000 4.21114 36 Cl 3 px Cor( 2p) 1.99999 -7.29040 37 Cl 3 px Val( 3p) 1.70000 -0.35185 38 Cl 3 px Ryd( 4p) 0.00252 0.45335 39 Cl 3 py Cor( 2p) 1.99999 -7.29890 40 Cl 3 py Val( 3p) 1.10472 -0.31374 41 Cl 3 py Ryd( 4p) 0.00533 0.42635 42 Cl 3 pz Cor( 2p) 2.00000 -7.28567 43 Cl 3 pz Val( 3p) 1.99876 -0.36211 44 Cl 3 pz Ryd( 4p) 0.00132 0.43475 45 Cl 3 dxy Ryd( 3d) 0.00356 1.02608 46 Cl 3 dxz Ryd( 3d) 0.00071 0.83103 47 Cl 3 dyz Ryd( 3d) 0.00309 0.87085 48 Cl 3 dx2y2 Ryd( 3d) 0.00278 0.97461 49 Cl 3 dz2 Ryd( 3d) 0.00159 0.91413 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.13222 2.00000 6.11543 0.01679 8.13222 F 2 -0.11310 2.00000 7.10508 0.00803 9.11310 Cl 3 0.24533 9.99998 6.72748 0.02721 16.75467 ==================================================================== * Total * 0.00000 13.99998 19.94799 0.05203 34.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9998% of 14) Valence 19.94799 ( 99.7399% of 20) Natural Minimal Basis 33.94797 ( 99.8470% of 34) Natural Rydberg Basis 0.05203 ( 0.1530% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.86)2p( 4.25)3d( 0.01) F 2 [core]2s( 1.93)2p( 5.17) Cl 3 [core]3s( 1.92)3p( 4.80)4s( 0.01)3d( 0.01)4p( 0.01) 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 33.89606 0.10394 7 2 0 8 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 19.89608 ( 99.480% of 20) ================== ============================= Total Lewis 33.89606 ( 99.694% of 34) ----------------------------------------------------- Valence non-Lewis 0.08921 ( 0.262% of 34) Rydberg non-Lewis 0.01472 ( 0.043% of 34) ================== ============================= Total non-Lewis 0.10394 ( 0.306% of 34) ------------------------------------------------------- (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)Cl 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 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 2)Cl 3 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 5. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 6. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 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 0.0000 0.0000 0.0000 8. (1.99928) LP ( 1) O 1 s( 84.31%)p 0.19( 15.68%)d 0.00( 0.02%) 0.0000 0.9181 0.0086 -0.0005 -0.1619 0.0084 0.3612 -0.0029 0.0000 0.0000 0.0107 0.0000 0.0000 0.0064 -0.0032 9. (1.99520) LP ( 2) O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0062 0.0000 0.0043 -0.0282 0.0000 0.0000 10. (1.99928) LP ( 1) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0037 0.0000 -0.0149 0.0009 0.0000 0.0000 11. (1.99920) LP ( 2) F 2 s( 85.70%)p 0.17( 14.30%)d 0.00( 0.00%) 0.0000 0.9257 0.0074 0.0000 0.2195 -0.0036 -0.3079 -0.0017 0.0000 0.0000 0.0046 0.0000 0.0000 0.0021 -0.0015 12. (1.97042) LP ( 3) F 2 s( 6.94%)p13.40( 93.03%)d 0.00( 0.03%) 0.0000 0.2634 -0.0035 -0.0004 0.2099 0.0032 0.9414 0.0056 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0042 0.0005 13. (1.99987) LP ( 1)Cl 3 s( 92.07%)p 0.09( 7.93%)d 0.00( 0.00%) 0.0000 0.0000 0.9595 0.0086 0.0000 0.0000 0.0031 0.0040 0.0000 -0.2816 0.0027 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0030 -0.0002 14. (1.99959) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0196 0.0000 0.0025 0.0047 0.0000 0.0000 15. (1.93974) LP ( 3)Cl 3 s( 1.72%)p57.23( 98.26%)d 0.01( 0.02%) 0.0000 0.0000 0.1310 0.0007 0.0000 0.0000 -0.8898 -0.0143 0.0000 0.4365 0.0076 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0107 -0.0004 16. (1.99678) BD ( 1) O 1- F 2 ( 44.15%) 0.6645* O 1 s( 6.75%)p13.77( 93.00%)d 0.04( 0.25%) 0.0000 0.2562 -0.0434 -0.0019 0.9350 0.0443 -0.2319 0.0084 0.0000 0.0000 -0.0332 0.0000 0.0000 0.0267 -0.0258 ( 55.85%) 0.7473* F 2 s( 7.52%)p12.28( 92.30%)d 0.02( 0.18%) 0.0000 0.2710 -0.0418 0.0003 -0.9509 0.0186 0.1361 -0.0052 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0354 -0.0223 17. (1.99673) BD ( 1) O 1-Cl 3 ( 60.42%) 0.7773* O 1 s( 9.08%)p 9.97( 90.56%)d 0.04( 0.35%) 0.0000 0.3009 -0.0160 0.0036 -0.3052 -0.0131 -0.9012 0.0155 0.0000 0.0000 0.0254 0.0000 0.0000 -0.0408 -0.0350 ( 39.58%) 0.6292*Cl 3 s( 6.83%)p13.53( 92.42%)d 0.11( 0.76%) 0.0000 0.0000 0.2477 -0.0833 -0.0001 0.0000 0.4503 -0.0422 0.0000 0.8445 -0.0800 0.0000 0.0000 0.0000 0.0643 0.0000 0.0000 -0.0389 -0.0438 ---------------- non-Lewis ---------------------------------------------------- 18. (0.05966) BD*( 1) O 1- F 2 ( 55.85%) 0.7473* O 1 s( 6.75%)p13.77( 93.00%)d 0.04( 0.25%) 0.0000 0.2562 -0.0434 -0.0019 0.9350 0.0443 -0.2319 0.0084 0.0000 0.0000 -0.0332 0.0000 0.0000 0.0267 -0.0258 ( 44.15%) -0.6645* F 2 s( 7.52%)p12.28( 92.30%)d 0.02( 0.18%) 0.0000 0.2710 -0.0418 0.0003 -0.9509 0.0186 0.1361 -0.0052 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0354 -0.0223 19. (0.02956) BD*( 1) O 1-Cl 3 ( 39.58%) 0.6292* O 1 s( 9.08%)p 9.97( 90.56%)d 0.04( 0.35%) 0.0000 -0.3009 0.0160 -0.0036 0.3052 0.0131 0.9012 -0.0155 0.0000 0.0000 -0.0254 0.0000 0.0000 0.0408 0.0350 ( 60.42%) -0.7773*Cl 3 s( 6.83%)p13.53( 92.42%)d 0.11( 0.76%) 0.0000 0.0000 -0.2477 0.0833 0.0001 0.0000 -0.4503 0.0422 0.0000 -0.8445 0.0800 0.0000 0.0000 0.0000 -0.0643 0.0000 0.0000 0.0389 0.0438 20. (0.00231) RY ( 1) O 1 s( 26.05%)p 0.81( 21.01%)d 2.03( 52.94%) 0.0000 0.0191 0.5097 0.0205 0.0435 -0.4556 -0.0063 -0.0244 0.0000 0.0000 -0.4460 0.0000 0.0000 -0.5439 0.1863 21. (0.00102) RY ( 2) O 1 s( 0.46%)p97.61( 44.99%)d99.99( 54.55%) 0.0000 -0.0014 0.0614 -0.0290 -0.0598 0.6546 -0.0190 0.1325 0.0000 0.0000 -0.7191 0.0000 0.0000 0.1257 0.1122 22. (0.00071) RY ( 3) O 1 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 -0.0786 0.0000 0.9413 0.3284 0.0000 0.0000 23. (0.00037) RY ( 4) O 1 s( 1.71%)p21.00( 35.90%)d36.49( 62.39%) 0.0000 -0.0086 0.1045 0.0782 0.0213 0.5799 0.0153 -0.1487 0.0000 0.0000 0.4020 0.0000 0.0000 -0.6726 0.0993 24. (0.00025) RY ( 5) O 1 s( 0.00%)p 1.00( 1.23%)d80.55( 98.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 -0.1074 0.0000 -0.3355 0.9355 0.0000 0.0000 25. (0.00011) RY ( 6) O 1 s( 1.89%)p48.38( 91.21%)d 3.66( 6.91%) 0.0000 0.0072 0.0870 0.1059 -0.0045 0.0262 -0.0308 -0.9542 0.0000 0.0000 -0.0919 0.0000 0.0000 0.2199 0.1107 26. (0.00000) RY ( 7) O 1 s( 44.96%)p 0.02( 1.03%)d 1.20( 54.01%) 27. (0.00000) RY ( 8) O 1 s( 88.46%)p 0.02( 1.45%)d 0.11( 10.09%) 28. (0.00000) RY ( 9) O 1 s( 0.00%)p 1.00( 98.23%)d 0.02( 1.77%) 29. (0.00000) RY (10) O 1 s( 36.33%)p 0.14( 5.17%)d 1.61( 58.50%) 30. (0.00164) RY ( 1) F 2 s( 44.74%)p 1.11( 49.72%)d 0.12( 5.54%) 0.0000 0.0045 0.6689 0.0029 -0.0346 -0.4853 0.0095 -0.5103 0.0000 0.0000 -0.2249 0.0000 0.0000 -0.0353 0.0596 31. (0.00065) RY ( 2) F 2 s( 0.00%)p 1.00( 44.87%)d 1.23( 55.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.6698 0.0000 0.7367 -0.0925 0.0000 0.0000 32. (0.00030) RY ( 3) F 2 s( 20.69%)p 2.30( 47.64%)d 1.53( 31.67%) 0.0000 0.0101 0.3917 0.2311 -0.0430 -0.2260 0.0093 0.6507 0.0000 0.0000 0.3242 0.0000 0.0000 -0.3214 0.3290 33. (0.00010) RY ( 4) F 2 s( 1.57%)p12.60( 19.73%)d50.27( 78.71%) 34. (0.00001) RY ( 5) F 2 s( 0.00%)p 1.00( 27.25%)d 2.67( 72.75%) 35. (0.00001) RY ( 6) F 2 s( 4.51%)p 0.82( 3.69%)d20.36( 91.80%) 36. (0.00000) RY ( 7) F 2 s( 38.13%)p 1.62( 61.70%)d 0.00( 0.17%) 37. (0.00000) RY ( 8) F 2 s( 53.61%)p 0.33( 17.58%)d 0.54( 28.81%) 38. (0.00000) RY ( 9) F 2 s( 0.00%)p 1.00( 27.90%)d 2.58( 72.10%) 39. (0.00000) RY (10) F 2 s( 36.59%)p 0.01( 0.32%)d 1.72( 63.09%) 40. (0.00425) RY ( 1)Cl 3 s( 0.00%)p 1.00( 12.41%)d 7.06( 87.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 -0.3523 0.0000 0.4000 0.8461 0.0000 0.0000 41. (0.00195) RY ( 2)Cl 3 s( 15.83%)p 1.92( 30.40%)d 3.40( 53.76%) 0.0000 0.0000 0.0054 0.3979 -0.0004 0.0000 0.0186 0.5474 0.0000 0.0316 -0.0550 0.0000 0.0000 0.0000 -0.2493 0.0000 0.0000 -0.6802 -0.1135 42. (0.00061) RY ( 3)Cl 3 s( 30.66%)p 0.57( 17.42%)d 1.69( 51.92%) 0.0000 0.0000 0.0073 0.5536 -0.0086 0.0000 0.0096 0.4139 0.0000 0.0528 0.0024 0.0000 0.0000 0.0000 0.3758 0.0000 0.0000 0.5630 -0.2468 43. (0.00038) RY ( 4)Cl 3 s( 0.93%)p57.79( 53.70%)d48.83( 45.37%) 0.0000 0.0000 0.0277 0.0923 -0.0009 0.0000 0.0637 0.1849 0.0000 0.1108 0.6975 0.0000 0.0000 0.0000 -0.4586 0.0000 0.0000 0.2508 0.4248 44. (0.00005) RY ( 5)Cl 3 s( 0.00%)p 1.00( 57.50%)d 0.74( 42.50%) 45. (0.00001) RY ( 6)Cl 3 s( 5.14%)p 4.98( 25.61%)d13.46( 69.25%) 46. (0.00000) RY ( 7)Cl 3 s( 34.30%)p 1.39( 47.52%)d 0.53( 18.19%) 47. (0.00000) RY ( 8)Cl 3 s( 0.00%)p 1.00( 30.09%)d 2.32( 69.91%) 48. (0.00000) RY ( 9)Cl 3 s( 87.27%)p 0.14( 12.17%)d 0.01( 0.55%) 49. (0.00000) RY (10)Cl 3 s( 25.25%)p 0.58( 14.57%)d 2.38( 60.18%) 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 =============================================================================== 9. LP ( 2) O 1 -- -- 0.4 277.1 -- -- -- -- 10. LP ( 1) F 2 -- -- 0.1 176.9 -- -- -- -- 12. LP ( 3) F 2 -- -- 90.0 78.4 -- -- -- -- 14. LP ( 2)Cl 3 -- -- 0.6 61.2 -- -- -- -- 15. LP ( 3)Cl 3 -- -- 90.0 151.6 -- -- -- -- 16. BD ( 1) O 1- F 2 90.0 350.8 90.0 346.7 4.2 -- -- -- 17. BD ( 1) O 1-Cl 3 90.0 244.1 90.0 250.1 6.0 90.0 61.4 2.7 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 9. LP ( 2) O 1 31. RY ( 2) F 2 0.81 1.97 0.036 9. LP ( 2) O 1 40. RY ( 1)Cl 3 3.08 1.19 0.054 10. LP ( 1) F 2 22. RY ( 3) O 1 0.65 2.23 0.034 12. LP ( 3) F 2 19. BD*( 1) O 1-Cl 3 6.38 0.43 0.047 12. LP ( 3) F 2 21. RY ( 2) O 1 0.77 1.89 0.034 15. LP ( 3)Cl 3 18. BD*( 1) O 1- F 2 10.01 0.32 0.051 15. LP ( 3)Cl 3 20. RY ( 1) O 1 0.83 1.71 0.034 16. BD ( 1) O 1- F 2 41. RY ( 2)Cl 3 1.09 1.46 0.036 17. BD ( 1) O 1-Cl 3 30. RY ( 1) F 2 1.78 2.25 0.057 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (FOCl) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -19.32586 2. CR ( 1) F 2 2.00000 -24.75786 3. CR ( 1)Cl 3 2.00000 -101.61782 4. CR ( 2)Cl 3 2.00000 -9.53743 5. CR ( 3)Cl 3 1.99999 -7.29040 6. CR ( 4)Cl 3 1.99999 -7.29890 7. CR ( 5)Cl 3 2.00000 -7.28567 8. LP ( 1) O 1 1.99928 -0.83439 9. LP ( 2) O 1 1.99520 -0.39825 40(v),31(v) 10. LP ( 1) F 2 1.99928 -0.43180 22(v) 11. LP ( 2) F 2 1.99920 -1.02742 12. LP ( 3) F 2 1.97042 -0.47993 19(v),21(v) 13. LP ( 1)Cl 3 1.99987 -0.78937 14. LP ( 2)Cl 3 1.99959 -0.36242 15. LP ( 3)Cl 3 1.93974 -0.37121 18(v),20(v) 16. BD ( 1) O 1- F 2 1.99678 -0.74530 41(v) 17. BD ( 1) O 1-Cl 3 1.99673 -0.68081 30(v) ------ non-Lewis ---------------------------------- 18. BD*( 1) O 1- F 2 0.05966 -0.04806 19. BD*( 1) O 1-Cl 3 0.02956 -0.05036 20. RY ( 1) O 1 0.00231 1.34080 21. RY ( 2) O 1 0.00102 1.41218 22. RY ( 3) O 1 0.00071 1.80257 23. RY ( 4) O 1 0.00037 1.86357 24. RY ( 5) O 1 0.00025 1.73313 25. RY ( 6) O 1 0.00011 1.10277 26. RY ( 7) O 1 0.00000 2.34771 27. RY ( 8) O 1 0.00000 2.77251 28. RY ( 9) O 1 0.00000 0.87968 29. RY (10) O 1 0.00000 1.85674 30. RY ( 1) F 2 0.00164 1.56949 31. RY ( 2) F 2 0.00065 1.56730 32. RY ( 3) F 2 0.00030 1.54629 33. RY ( 4) F 2 0.00010 2.01705 34. RY ( 5) F 2 0.00001 1.75001 35. RY ( 6) F 2 0.00001 2.35625 36. RY ( 7) F 2 0.00000 1.13155 37. RY ( 8) F 2 0.00000 2.92035 38. RY ( 9) F 2 0.00000 1.72578 39. RY (10) F 2 0.00000 2.38908 40. RY ( 1)Cl 3 0.00425 0.79183 41. RY ( 2)Cl 3 0.00195 0.71276 42. RY ( 3)Cl 3 0.00061 0.70275 43. RY ( 4)Cl 3 0.00038 0.65867 44. RY ( 5)Cl 3 0.00005 0.62681 45. RY ( 6)Cl 3 0.00001 0.86160 46. RY ( 7)Cl 3 0.00000 1.24826 47. RY ( 8)Cl 3 0.00000 0.71830 48. RY ( 9)Cl 3 0.00000 3.32202 49. RY (10)Cl 3 0.00000 0.85478 ------------------------------- Total Lewis 33.89606 ( 99.6943%) Valence non-Lewis 0.08921 ( 0.2624%) Rydberg non-Lewis 0.01472 ( 0.0433%) ------------------------------- Total unit 1 34.00000 (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 : 772026 words of 99980699 available 2 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 4 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.10394, f(w)=0.90814 converged after 6 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.10394 0.01357 0.90814 0.93049 0.93049 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. O 2 1 1 2. F 1 3 0 3. Cl 1 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 95.48 2 3.03 ( O 1- F 2), O 1-Cl 3, F 2, (Cl 3) 3 1.48 O 1- F 2, ( O 1-Cl 3), ( F 2), Cl 3 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. O t 2.0000 0.9845 1.0155 c --- 0.8564 0.7809 i --- 0.1281 0.2346 2. F t 0.9845 3.0155 0.0000 c 0.8564 --- 0.0000 i 0.1281 --- 0.0000 3. Cl t 1.0155 0.0000 2.9845 c 0.7809 0.0000 --- i 0.2346 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 2.0000 1.6373 0.3627 2. F 0.9845 0.8564 0.1281 3. Cl 1.0155 0.7809 0.2346 $NRTSTR STR ! Wgt = 95.48% 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 1104115 words (8.42 MB) Maximum scratch memory used by G09NBO was 20555 words (0.16 MB) Read Unf file /scratch/webmo-13362/286478/Gau-15183.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title OFCl NAtoms= 3 NBasis= 49 NBsUse= 49 ICharg= 0 Multip= 1 NE= 34 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= -635.063586894 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\Cl1F1O1\ZDANOVSKAIA\24-Aug-201 8\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\OFCl\\0,1\O\F,1,1.432724444\Cl,1,1.712774629,2,106.767174\\Version= EM64L-G09RevD.01\State=1-A'\HF=-635.0635869\RMSD=5.230e-09\Dipole=0.32 60353,0.,-0.2063885\Quadrupole=0.6888301,-0.6248645,-0.0639656,0.,-0.4 230111,0.\PG=CS [SG(Cl1F1O1)]\\@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:05:45 2018.