Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/475730/Gau-21506.inp" -scrdir="/scratch/webmo-13362/475730/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21507. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Apr-2020 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=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=2103,126=1/1,12; 99/5=1,9=1/99; --------------------- HOBr hypobromous acid --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 Br 1 B2 2 A1 Variables: B1 0.97467 B2 1.86605 A1 102.01576 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.974673 3 35 0 1.825163 0.000000 -0.388475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.974673 0.000000 3 Br 1.866047 2.278023 0.000000 Stoichiometry BrHO Framework group CS[SG(BrHO)] 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 0.021666 1.479744 -0.000000 2 1 0 -0.931652 1.682652 -0.000000 3 35 0 0.021666 -0.386303 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 595.2797679 10.2226051 10.0500184 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 47 basis functions, 115 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 91.8767488329 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= 47 RedAO= T EigKep= 7.63D-04 NBF= 35 12 NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 (A') (A') (A') (A') (A") (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1628991. 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) = -2647.46482626 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0062 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.94628 -61.90747 -56.43047 -56.42447 -56.42436 Alpha occ. eigenvalues -- -19.20998 -8.61897 -6.57755 -6.55799 -6.55753 Alpha occ. eigenvalues -- -2.69214 -2.68687 -2.68647 -2.67092 -2.67092 Alpha occ. eigenvalues -- -1.03405 -0.75793 -0.50686 -0.41594 -0.37672 Alpha occ. eigenvalues -- -0.29667 -0.26973 Alpha virt. eigenvalues -- -0.09268 0.07739 0.25450 0.43075 0.44547 Alpha virt. eigenvalues -- 0.44710 0.45627 0.45757 0.50209 0.50398 Alpha virt. eigenvalues -- 0.67360 0.81934 0.93339 0.93771 1.07939 Alpha virt. eigenvalues -- 1.32853 1.51889 1.72560 1.79187 1.84940 Alpha virt. eigenvalues -- 2.17787 2.41600 3.55542 8.54077 72.16264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.94628 -61.90747 -56.43047 -56.42447 -56.42436 1 1 O 1S -0.00002 -0.00013 -0.00032 0.00010 0.00000 2 2S -0.00009 -0.00080 -0.00245 0.00032 0.00000 3 2PX -0.00005 -0.00044 0.00019 -0.00008 0.00000 4 2PY 0.00018 0.00153 0.00071 0.00007 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00009 6 3S 0.00014 0.00126 0.00584 -0.00172 0.00000 7 3PX 0.00028 0.00245 -0.00102 0.00008 0.00000 8 3PY 0.00008 0.00071 -0.00446 -0.00035 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 10 4XX -0.00013 -0.00114 -0.00190 0.00020 0.00000 11 4YY -0.00010 -0.00093 0.00234 0.00043 0.00000 12 4ZZ -0.00003 -0.00022 -0.00225 0.00036 0.00000 13 4XY 0.00002 0.00021 -0.00007 -0.00011 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 16 2 H 1S 0.00013 0.00108 -0.00036 0.00004 0.00000 17 2S 0.00039 0.00339 -0.00155 0.00142 0.00000 18 3 Br 1S 0.99473 -0.42180 0.00051 0.00001 0.00000 19 2S 0.03172 1.16470 -0.00208 0.00007 0.00000 20 3S -0.04149 -0.27125 0.00208 -0.00022 0.00000 21 4S -0.04164 -0.39431 0.00096 -0.00020 0.00000 22 5S -0.02426 -0.21243 0.00093 0.00019 0.00000 23 6S -0.01663 -0.14567 0.00340 -0.00100 0.00000 24 7PX -0.00000 -0.00004 -0.01872 0.97696 0.00000 25 7PY 0.00001 0.00138 0.97680 0.01873 0.00000 26 7PZ 0.00000 0.00000 0.00000 0.00000 0.97715 27 8PX 0.00001 0.00004 -0.00119 0.06111 0.00000 28 8PY -0.00003 -0.00013 0.06164 0.00116 0.00000 29 8PZ 0.00000 0.00000 0.00000 0.00000 0.06110 30 9PX -0.00002 -0.00017 0.00042 -0.01785 0.00000 31 9PY 0.00011 0.00096 -0.01942 -0.00025 0.00000 32 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01777 33 10PX 0.00002 0.00016 -0.00023 0.00760 0.00000 34 10PY -0.00015 -0.00132 0.00562 -0.00012 0.00000 35 10PZ 0.00000 0.00000 0.00000 0.00000 0.00750 36 11XX 0.03955 0.35245 -0.00200 0.00022 0.00000 37 11YY 0.03954 0.35247 -0.00162 0.00024 0.00000 38 11ZZ 0.03955 0.35243 -0.00199 0.00022 0.00000 39 11XY 0.00000 0.00001 -0.00001 0.00005 0.00000 40 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 41 11YZ 0.00000 0.00000 0.00000 0.00000 0.00005 42 12XX 0.00969 0.08479 -0.00148 0.00027 0.00000 43 12YY 0.00976 0.08534 -0.00491 0.00019 0.00000 44 12ZZ 0.00971 0.08495 -0.00155 0.00033 0.00000 45 12XY -0.00002 -0.00015 0.00005 0.00012 0.00000 46 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 12YZ 0.00000 0.00000 0.00000 0.00000 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -19.20998 -8.61897 -6.57755 -6.55799 -6.55753 1 1 O 1S 0.99289 0.00017 0.00015 -0.00006 0.00000 2 2S 0.02605 0.00110 0.00137 -0.00022 0.00000 3 2PX -0.00092 0.00058 -0.00014 0.00004 0.00000 4 2PY -0.00051 -0.00215 -0.00033 -0.00004 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 6 3S 0.01016 -0.00182 -0.00300 0.00114 0.00000 7 3PX 0.00011 -0.00345 0.00080 -0.00003 0.00000 8 3PY -0.00027 -0.00122 0.00269 0.00024 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 10 4XX -0.00778 0.00141 0.00098 -0.00013 0.00000 11 4YY -0.00766 0.00158 -0.00143 -0.00025 0.00000 12 4ZZ -0.00773 0.00025 0.00123 -0.00022 0.00000 13 4XY -0.00002 -0.00027 0.00005 0.00009 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 16 2 H 1S 0.00039 -0.00141 0.00031 -0.00002 0.00000 17 2S -0.00100 -0.00506 0.00122 -0.00102 0.00000 18 3 Br 1S -0.00000 0.16797 -0.00133 0.00002 0.00000 19 2S -0.00002 -0.93887 0.00792 -0.00017 0.00000 20 3S 0.00006 0.86106 -0.00859 0.00023 0.00000 21 4S 0.00011 1.24527 -0.00932 0.00018 0.00000 22 5S 0.00061 0.30848 -0.00211 -0.00021 0.00000 23 6S -0.00192 0.21412 -0.00424 0.00073 0.00000 24 7PX 0.00000 0.00014 0.00880 -0.43165 0.00000 25 7PY 0.00003 -0.00344 -0.43143 -0.00881 0.00000 26 7PZ 0.00000 0.00000 0.00000 0.00000 -0.43175 27 8PX -0.00001 -0.00035 -0.02158 1.05949 0.00000 28 8PY -0.00009 0.00847 1.05863 0.02164 0.00000 29 8PZ 0.00000 0.00000 0.00000 0.00000 1.05975 30 9PX 0.00007 0.00021 -0.00064 0.02611 0.00000 31 9PY 0.00011 -0.00109 0.02848 0.00045 0.00000 32 9PZ 0.00000 0.00000 0.00000 0.00000 0.02601 33 10PX -0.00019 -0.00025 0.00021 -0.00620 0.00000 34 10PY -0.00073 0.00181 -0.00565 0.00008 0.00000 35 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00611 36 11XX -0.00007 -0.43659 0.00253 -0.00030 0.00000 37 11YY -0.00006 -0.43268 0.00740 0.00002 0.00000 38 11ZZ -0.00006 -0.43665 0.00252 -0.00008 0.00000 39 11XY 0.00001 -0.00011 -0.00017 0.00319 0.00000 40 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 41 11YZ 0.00000 0.00000 0.00000 0.00000 0.00319 42 12XX 0.00043 -0.12318 0.00189 -0.00020 0.00000 43 12YY 0.00027 -0.12398 0.00392 -0.00013 0.00000 44 12ZZ 0.00038 -0.12340 0.00193 -0.00023 0.00000 45 12XY -0.00008 0.00019 -0.00006 -0.00009 0.00000 46 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 47 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 11 12 13 14 15 O O O O O Eigenvalues -- -2.69214 -2.68687 -2.68647 -2.67092 -2.67092 1 1 O 1S -0.00079 0.00002 0.00000 0.00004 0.00000 2 2S 0.00184 0.00010 0.00000 0.00009 0.00000 3 2PX -0.00009 0.00040 0.00000 -0.00005 0.00000 4 2PY -0.00217 -0.00005 0.00000 0.00003 0.00000 5 2PZ 0.00000 0.00000 0.00044 0.00000 0.00001 6 3S -0.00421 -0.00057 0.00000 -0.00050 0.00000 7 3PX 0.00011 -0.00081 0.00000 0.00028 0.00000 8 3PY 0.00046 -0.00009 0.00000 -0.00009 0.00000 9 3PZ 0.00000 0.00000 -0.00095 0.00000 -0.00002 10 4XX -0.00006 0.00010 0.00000 0.00012 0.00000 11 4YY 0.00318 0.00021 0.00000 0.00007 0.00000 12 4ZZ 0.00007 0.00007 0.00000 0.00002 0.00000 13 4XY 0.00014 -0.00015 0.00000 0.00001 0.00000 14 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.00009 15 4YZ 0.00000 0.00000 -0.00012 0.00000 -0.00000 16 2 H 1S 0.00058 -0.00034 0.00000 0.00005 0.00000 17 2S -0.00034 0.00067 0.00000 0.00047 0.00000 18 3 Br 1S -0.00073 0.00001 0.00000 0.00003 0.00000 19 2S 0.00475 -0.00003 0.00000 -0.00016 0.00000 20 3S -0.00595 0.00001 0.00000 0.00017 0.00000 21 4S -0.00707 0.00008 0.00000 0.00027 0.00000 22 5S 0.00062 0.00006 0.00000 -0.00002 0.00000 23 6S 0.00679 -0.00034 0.00000 -0.00040 0.00000 24 7PX -0.00002 0.00145 0.00000 0.00004 0.00000 25 7PY 0.00153 -0.00001 0.00000 -0.00002 0.00000 26 7PZ 0.00000 0.00000 0.00144 0.00000 -0.00004 27 8PX 0.00004 -0.00383 0.00000 -0.00011 0.00000 28 8PY -0.00399 0.00004 0.00000 0.00005 0.00000 29 8PZ 0.00000 0.00000 -0.00380 0.00000 0.00010 30 9PX 0.00002 0.00094 0.00000 0.00008 0.00000 31 9PY 0.00027 -0.00009 0.00000 -0.00000 0.00000 32 9PZ 0.00000 0.00000 0.00091 0.00000 -0.00008 33 10PX -0.00008 0.00020 0.00000 0.00005 0.00000 34 10PY 0.00236 -0.00018 0.00000 -0.00012 0.00000 35 10PZ 0.00000 0.00000 0.00008 0.00000 -0.00002 36 11XX -0.50203 -0.03681 0.00000 -0.85760 0.00000 37 11YY 0.99729 0.03706 0.00000 -0.00936 0.00000 38 11ZZ -0.48730 -0.00027 0.00000 0.86674 0.00000 39 11XY -0.03721 0.99470 0.00000 -0.02079 0.00000 40 11XZ 0.00000 0.00000 -0.02081 0.00000 0.99559 41 11YZ 0.00000 0.00000 0.99543 0.00000 0.02084 42 12XX -0.01305 -0.00077 0.00000 -0.01758 0.00000 43 12YY 0.02069 0.00072 0.00000 -0.00011 0.00000 44 12ZZ -0.01272 0.00012 0.00000 0.01796 0.00000 45 12XY -0.00090 0.02146 0.00000 -0.00039 0.00000 46 12XZ 0.00000 0.00000 -0.00049 0.00000 0.02050 47 12YZ 0.00000 0.00000 0.02132 0.00000 0.00038 16 17 18 19 20 O O O O O Eigenvalues -- -1.03405 -0.75793 -0.50686 -0.41594 -0.37672 1 1 O 1S -0.20482 -0.06365 -0.05377 -0.06111 0.00000 2 2S 0.45967 0.14808 0.11293 0.13313 0.00000 3 2PX -0.10437 -0.08589 0.43336 0.27105 0.00000 4 2PY -0.04866 0.12566 -0.23307 0.40150 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51080 6 3S 0.44344 0.17526 0.22877 0.24849 0.00000 7 3PX -0.05286 -0.04258 0.23662 0.17979 0.00000 8 3PY -0.03215 0.05799 -0.13407 0.27726 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.36416 10 4XX 0.01724 0.01354 -0.03918 -0.01537 0.00000 11 4YY 0.01228 -0.01211 0.01865 -0.01884 0.00000 12 4ZZ -0.01227 -0.00234 -0.00064 0.00288 0.00000 13 4XY -0.00197 -0.00648 0.00025 -0.02660 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02213 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01731 16 2 H 1S 0.13938 0.08973 -0.24010 -0.06438 0.00000 17 2S -0.00261 0.01535 -0.15148 -0.03719 0.00000 18 3 Br 1S -0.01383 0.05084 0.01122 -0.00705 0.00000 19 2S 0.08875 -0.32997 -0.07360 0.04628 0.00000 20 3S -0.10120 0.38218 0.08683 -0.05466 0.00000 21 4S -0.18094 0.68480 0.15407 -0.09766 0.00000 22 5S 0.15706 -0.58548 -0.11286 0.05135 0.00000 23 6S 0.04324 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0.00218 12 4ZZ -0.00009 0.00046 13 4XY 0.00000 0.00000 0.00162 14 4XZ 0.00000 0.00000 0.00000 0.00159 15 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00060 16 2 H 1S -0.00084 -0.00062 -0.00003 0.00000 0.00000 17 2S -0.00169 0.00002 -0.00002 0.00000 0.00000 18 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 20 3S -0.00001 0.00000 0.00000 0.00000 0.00000 21 4S -0.00006 0.00000 0.00000 0.00000 0.00000 22 5S 0.00141 -0.00001 -0.00000 0.00000 0.00000 23 6S -0.00041 0.00022 0.00000 0.00000 0.00000 24 7PX -0.00000 -0.00000 0.00000 0.00000 0.00000 25 7PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 26 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 8PX 0.00000 0.00000 -0.00002 -0.00000 -0.00000 28 8PY -0.00019 0.00000 0.00000 -0.00000 -0.00000 29 8PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00001 30 9PX -0.00000 -0.00000 0.00090 0.00000 0.00000 31 9PY 0.00529 -0.00022 -0.00000 0.00000 0.00000 32 9PZ 0.00000 0.00000 0.00000 0.00000 0.00075 33 10PX -0.00000 -0.00000 0.00128 0.00000 0.00000 34 10PY 0.00429 -0.00050 -0.00000 0.00000 0.00000 35 10PZ 0.00000 0.00000 0.00000 0.00000 0.00102 36 11XX -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 37 11YY 0.00014 0.00000 -0.00000 -0.00000 0.00000 38 11ZZ -0.00001 -0.00000 -0.00000 0.00000 0.00000 39 11XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 40 11XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 41 11YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 42 12XX 0.00000 -0.00000 0.00000 0.00000 0.00000 43 12YY 0.00181 -0.00020 -0.00000 0.00000 0.00000 44 12ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 45 12XY 0.00000 -0.00000 0.00028 0.00000 0.00000 46 12XZ -0.00000 0.00000 0.00000 0.00000 0.00000 47 12YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00027 16 17 18 19 20 16 2 H 1S 0.19490 17 2S 0.06094 0.05956 18 3 Br 1S -0.00000 -0.00000 2.39714 19 2S 0.00000 0.00011 -0.50332 4.72686 20 3S 0.00000 -0.00025 0.07105 -1.84651 1.96739 21 4S 0.00000 -0.00078 0.06066 -1.78430 2.60902 22 5S -0.00006 0.00115 0.00416 -0.10448 0.05798 23 6S -0.00052 0.00268 0.00144 -0.03785 0.02723 24 7PX -0.00000 -0.00000 0.00000 0.00000 0.00000 25 7PY -0.00000 -0.00001 0.00000 0.00000 0.00000 26 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 8PX 0.00000 0.00015 0.00000 0.00000 0.00000 28 8PY 0.00000 0.00029 0.00000 0.00000 0.00000 29 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 9PX -0.00035 -0.00268 0.00000 0.00000 0.00000 31 9PY -0.00058 -0.00433 0.00000 0.00000 0.00000 32 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10PX -0.00344 -0.00784 0.00000 0.00000 0.00000 34 10PY -0.00352 -0.00651 0.00000 0.00000 0.00000 35 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 11XX -0.00000 0.00019 -0.00953 0.57537 -0.70387 37 11YY 0.00000 0.00042 -0.00953 0.57601 -0.70752 38 11ZZ -0.00000 0.00022 -0.00953 0.57546 -0.70413 39 11XY -0.00000 -0.00004 0.00000 0.00000 0.00000 40 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 12XX 0.00010 0.00095 -0.00000 0.00146 -0.00813 43 12YY -0.00041 -0.00100 -0.00000 0.00150 -0.00849 44 12ZZ 0.00001 0.00060 -0.00000 0.00145 -0.00808 45 12XY 0.00100 0.00130 0.00000 0.00000 0.00000 46 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 4S 4.48609 22 5S 0.02199 1.04969 23 6S 0.02797 0.56310 0.49737 24 7PX 0.00000 0.00000 0.00000 2.30736 25 7PY 0.00000 0.00000 0.00000 0.00000 2.29337 26 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 8PX 0.00000 0.00000 0.00000 -0.31308 0.00000 28 8PY 0.00000 0.00000 0.00000 0.00000 -0.29786 29 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 9PX 0.00000 0.00000 0.00000 0.00236 0.00000 31 9PY 0.00000 0.00000 0.00000 0.00000 0.00008 32 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10PX 0.00000 0.00000 0.00000 0.00092 0.00000 34 10PY 0.00000 0.00000 0.00000 0.00000 0.00034 35 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 11XX -1.20658 -0.10217 -0.05110 0.00000 0.00000 37 11YY -1.20779 -0.10575 -0.04124 0.00000 0.00000 38 11ZZ -1.20710 -0.10163 -0.05131 0.00000 0.00000 39 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 40 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 12XX -0.04245 -0.02256 -0.02537 0.00000 0.00000 43 12YY -0.04462 -0.01191 -0.03178 0.00000 0.00000 44 12ZZ -0.04213 -0.02442 -0.02675 0.00000 0.00000 45 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 7PZ 2.30752 27 8PX 0.00000 2.49062 28 8PY 0.00000 0.00000 2.36263 29 8PZ -0.31326 0.00000 0.00000 2.49209 30 9PX 0.00000 -0.14091 0.00000 0.00000 0.79467 31 9PY 0.00000 0.00000 -0.05298 0.00000 0.00000 32 9PZ 0.00240 0.00000 0.00000 -0.14235 0.00000 33 10PX 0.00000 -0.04250 0.00000 0.00000 0.43765 34 10PY 0.00000 0.00000 -0.01350 0.00000 0.00000 35 10PZ 0.00091 0.00000 0.00000 -0.04235 0.00000 36 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 37 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 40 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 9PY 0.36144 32 9PZ 0.00000 0.80370 33 10PX 0.00000 0.00000 0.55338 34 10PY 0.12734 0.00000 0.00000 0.10628 35 10PZ 0.00000 0.43764 0.00000 0.00000 0.54684 36 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 37 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 40 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 11XX 2.68052 37 11YY -0.09756 2.68517 38 11ZZ -0.09806 -0.09751 2.68093 39 11XY 0.00000 0.00000 -0.00000 1.98316 40 11XZ 0.00000 -0.00000 0.00000 0.00000 1.98328 41 11YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 42 12XX 0.04504 0.01046 0.01106 0.00000 0.00000 43 12YY 0.01142 0.04473 0.01145 0.00000 0.00000 44 12ZZ 0.01099 0.01043 0.04495 -0.00000 0.00000 45 12XY 0.00000 0.00000 0.00000 0.00804 0.00000 46 12XZ 0.00000 0.00000 0.00000 0.00000 0.00794 47 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 11YZ 1.98371 42 12XX 0.00000 0.05231 43 12YY 0.00000 0.01734 0.06456 44 12ZZ 0.00000 0.01692 0.01718 0.05200 45 12XY 0.00000 0.00000 0.00000 0.00000 0.00420 46 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 12YZ 0.00776 0.00000 0.00000 0.00000 0.00000 46 47 46 12XZ 0.00089 47 12YZ 0.00000 0.00697 Gross orbital populations: 1 1 1 O 1S 1.99283 2 2S 0.93550 3 2PX 0.92226 4 2PY 0.70244 5 2PZ 1.19219 6 3S 0.99301 7 3PX 0.53789 8 3PY 0.48816 9 3PZ 0.77695 10 4XX 0.02238 11 4YY 0.01780 12 4ZZ -0.01542 13 4XY 0.00400 14 4XZ 0.00159 15 4YZ 0.00262 16 2 H 1S 0.47071 17 2S 0.10110 18 3 Br 1S 2.00254 19 2S 2.18149 20 3S 0.74657 21 4S 1.67309 22 5S 1.22197 23 6S 0.78663 24 7PX 1.99754 25 7PY 1.99612 26 7PZ 1.99757 27 8PX 1.99454 28 8PY 1.98961 29 8PZ 1.99460 30 9PX 1.08553 31 9PY 0.56197 32 9PZ 1.09155 33 10PX 0.92233 34 10PY 0.27150 35 10PZ 0.91668 36 11XX 1.05482 37 11YY 1.05642 38 11ZZ 1.05499 39 11XY 1.99095 40 11XZ 1.99122 41 11YZ 1.99109 42 12XX 0.05532 43 12YY 0.10751 44 12ZZ 0.05108 45 12XY 0.02479 46 12XZ 0.00884 47 12YZ 0.03511 Condensed to atoms (all electrons): 1 2 3 1 O 8.235266 0.218600 0.120356 2 H 0.218600 0.376337 -0.023129 3 Br 0.120356 -0.023129 34.756744 Mulliken charges: 1 1 O -0.574222 2 H 0.428193 3 Br 0.146029 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.146029 3 Br 0.146029 Electronic spatial extent (au): = 145.4356 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5986 Y= -0.1007 Z= 0.0000 Tot= 1.6018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4295 YY= -21.4196 ZZ= -24.6756 XY= -3.2104 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4120 YY= 1.4220 ZZ= -1.8340 XY= -3.2104 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7316 YYY= -6.7182 ZZZ= 0.0000 XYY= -5.3738 XXY= 1.5501 XXZ= -0.0000 XZZ= -0.0504 YZZ= -2.0506 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.0503 YYYY= -104.8754 ZZZZ= -25.1368 XXXY= -0.9626 XXXZ= 0.0000 YYYX= -7.6809 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -18.7128 XXZZ= -8.6501 YYZZ= -24.3854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5628 N-N= 9.187674883288D+01 E-N=-6.495908817772D+03 KE= 2.631221902383D+03 Symmetry A' KE= 2.249171043603D+03 Symmetry A" KE= 3.820508587806D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.946281 583.613705 2 O -61.907473 119.640814 3 O -56.430471 117.120602 4 O -56.424470 117.150004 5 O -56.424358 117.150957 6 O -19.209978 29.033758 7 O -8.618973 27.631458 8 O -6.577546 26.127412 9 O -6.557989 26.153234 10 O -6.557530 26.154340 11 O -2.692143 21.391681 12 O -2.686874 21.401211 13 O -2.686467 21.402382 14 O -2.670921 21.408425 15 O -2.670920 21.408489 16 O -1.034048 2.715915 17 O -0.757934 3.885946 18 O -0.506857 2.220967 19 O -0.415936 2.490064 20 O -0.376722 2.226656 21 O -0.296674 2.600325 22 O -0.269728 2.682605 23 V -0.092679 2.958585 24 V 0.077394 1.409218 25 V 0.254497 1.550947 26 V 0.430747 2.246245 27 V 0.445472 3.093350 28 V 0.447098 2.359664 29 V 0.456275 2.105244 30 V 0.457573 2.106587 31 V 0.502087 3.305580 32 V 0.503980 3.268760 33 V 0.673598 2.704250 34 V 0.819342 3.063757 35 V 0.933392 3.407812 36 V 0.937710 2.977382 37 V 1.079393 3.336008 38 V 1.328530 2.594789 39 V 1.518885 6.481614 40 V 1.725604 2.807613 41 V 1.791873 2.992868 42 V 1.849402 3.009377 43 V 2.177874 4.014527 44 V 2.416004 3.783435 45 V 3.555417 9.930974 46 V 8.540765 33.156647 47 V 72.162640 333.536564 Total kinetic energy from orbitals= 2.631221902383D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/475730/Gau-21507.EIn" output file "/scratch/webmo-13362/475730/Gau-21507.EOu" message file "/scratch/webmo-13362/475730/Gau-21507.EMs" fchk file "/scratch/webmo-13362/475730/Gau-21507.EFC" mat. el file "/scratch/webmo-13362/475730/Gau-21507.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/475730/Gau-21507.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 18 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 18 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 18 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 46 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 46 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 46 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 54 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 3 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 4 to matrix element file. Write BOND TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 12 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 3 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 3 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 3 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 3 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 3 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 3 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 3 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 3 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 9 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 9 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1128 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1128 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1128 length 1128 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1128 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 2209 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 3384 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 47 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 2209 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1128 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1128 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1128 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1128 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: HOBr hypobromous acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.20993 2 O 1 s Val( 2s) 1.83118 -0.84323 3 O 1 s Ryd( 3s) 0.00183 1.28035 4 O 1 s Ryd( 4s) 0.00001 3.44783 5 O 1 px Val( 2p) 1.61567 -0.32598 6 O 1 px Ryd( 3p) 0.00118 0.97807 7 O 1 py Val( 2p) 1.27872 -0.32266 8 O 1 py Ryd( 3p) 0.00051 1.00326 9 O 1 pz Val( 2p) 1.99208 -0.33557 10 O 1 pz Ryd( 3p) 0.00023 0.87603 11 O 1 dxy Ryd( 3d) 0.00186 1.76793 12 O 1 dxz Ryd( 3d) 0.00159 1.72034 13 O 1 dyz Ryd( 3d) 0.00115 1.77208 14 O 1 dx2y2 Ryd( 3d) 0.00448 2.12978 15 O 1 dz2 Ryd( 3d) 0.00246 1.94240 16 H 2 s Val( 1s) 0.50651 0.12084 17 H 2 s Ryd( 2s) 0.00178 0.58378 18 Br 3 s Cor( 1s) 2.00000 -474.56663 19 Br 3 s Cor( 2s) 2.00000 -51.67173 20 Br 3 s Cor( 3s) 1.99996 -27.20645 21 Br 3 s Val( 4s) 1.93637 -0.76247 22 Br 3 s Ryd( 5s) 0.00334 0.35183 23 Br 3 s Ryd( 6s) 0.00001 1.97047 24 Br 3 s Ryd( 7s) 0.00000 14.18923 25 Br 3 s Ryd( 8s) 0.00000 65.97237 26 Br 3 px Cor( 3p) 2.00000 -21.49525 27 Br 3 px Cor( 2p) 2.00000 -41.48709 28 Br 3 px Val( 4p) 1.99783 -0.30998 29 Br 3 px Ryd( 5p) 0.00062 0.50465 30 Br 3 py Cor( 3p) 2.00000 -21.51306 31 Br 3 py Cor( 2p) 1.99998 -41.49430 32 Br 3 py Val( 4p) 0.80554 -0.24877 33 Br 3 py Ryd( 5p) 0.00445 0.50150 34 Br 3 pz Cor( 3p) 2.00000 -21.49485 35 Br 3 pz Cor( 2p) 2.00000 -41.48693 36 Br 3 pz Val( 4p) 1.99933 -0.30617 37 Br 3 pz Ryd( 5p) 0.00047 0.50500 38 Br 3 dxy Cor( 3d) 2.00000 -2.68691 39 Br 3 dxy Ryd( 4d) 0.00263 0.60488 40 Br 3 dxz Cor( 3d) 2.00000 -2.67093 41 Br 3 dxz Ryd( 4d) 0.00005 0.45997 42 Br 3 dyz Cor( 3d) 2.00000 -2.68650 43 Br 3 dyz Ryd( 4d) 0.00510 0.57756 44 Br 3 dx2y2 Cor( 3d) 1.99999 -2.68700 45 Br 3 dx2y2 Ryd( 4d) 0.00223 0.89161 46 Br 3 dz2 Cor( 3d) 2.00000 -2.67606 47 Br 3 dz2 Ryd( 4d) 0.00088 0.60929 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.73294 2.00000 6.71764 0.01530 8.73294 H 2 0.49171 0.00000 0.50651 0.00178 0.50829 Br 3 0.24123 27.99991 6.73907 0.01979 34.75877 ==================================================================== * Total * 0.00000 29.99991 13.96322 0.03687 44.00000 Natural Population --------------------------------------------------------- Core 29.99991 ( 99.9997% of 30) Valence 13.96322 ( 99.7373% of 14) Natural Minimal Basis 43.96313 ( 99.9162% of 44) Natural Rydberg Basis 0.03687 ( 0.0838% of 44) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.83)2p( 4.89)3d( 0.01) H 2 1s( 0.51) Br 3 [core]4s( 1.94)4p( 4.80)4d( 0.01)5p( 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 43.98660 0.01340 15 2 0 5 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 29.99991 (100.000% of 30) Valence Lewis 13.98669 ( 99.905% of 14) ================== ============================= Total Lewis 43.98660 ( 99.970% of 44) ----------------------------------------------------- Valence non-Lewis 0.00258 ( 0.006% of 44) Rydberg non-Lewis 0.01082 ( 0.025% of 44) ================== ============================= Total non-Lewis 0.01340 ( 0.030% of 44) ------------------------------------------------------- (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)Br 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 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 ( 2)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99996) CR ( 3)Br 3 s(100.00%) 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 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. (2.00000) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5)Br 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 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 0.0000 0.0000 7. (2.00000) CR ( 6)Br 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 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 8. (1.99998) CR ( 7)Br 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 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 0.0000 0.0000 0.0000 9. (2.00000) CR ( 8)Br 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 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 10. (2.00000) CR ( 9)Br 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 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 0.0000 0.0000 11. (2.00000) CR (10)Br 3 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 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 0.0000 0.0000 12. (2.00000) CR (11)Br 3 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 0.0000 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 13. (2.00000) CR (12)Br 3 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 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR (13)Br 3 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 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 1.0000 0.0000 0.0000 0.0000 15. (2.00000) CR (14)Br 3 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 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 1.0000 0.0000 16. (1.99755) LP ( 1) O 1 s( 69.96%)p 0.43( 29.98%)d 0.00( 0.06%) 0.0000 0.8363 0.0136 -0.0001 0.5004 -0.0056 0.2222 0.0009 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0137 0.0005 17. (1.99476) LP ( 2) O 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0094 0.0000 -0.0282 -0.0215 0.0000 0.0000 18. (1.99975) LP ( 1)Br 3 s( 46.39%)p 1.16( 53.61%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.6810 -0.0107 0.0008 0.0001 0.0001 0.0000 0.0000 0.7145 -0.0108 0.0000 0.0000 0.1593 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0043 19. (1.99972) LP ( 2)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0131 0.0000 0.0000 0.0000 -0.0045 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 20. (1.99752) LP ( 3)Br 3 s( 48.66%)p 1.06( 51.34%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.6976 0.0028 -0.0008 -0.0001 -0.0001 0.0000 0.0000 -0.6993 0.0104 0.0000 0.0000 0.1558 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0000 -0.0015 21. (1.99832) BD ( 1) O 1- H 2 ( 74.74%) 0.8645* O 1 s( 21.95%)p 3.54( 77.80%)d 0.01( 0.25%) 0.0000 0.4676 -0.0297 -0.0002 -0.8619 -0.0172 0.1854 0.0182 0.0000 0.0000 0.0008 0.0000 0.0000 0.0419 -0.0277 ( 25.26%) 0.5026* H 2 s(100.00%) 1.0000 -0.0024 22. (1.99908) BD ( 1) O 1-Br 3 ( 62.31%) 0.7894* O 1 s( 8.13%)p11.27( 91.59%)d 0.03( 0.28%) 0.0000 0.2851 -0.0052 0.0009 -0.0518 0.0234 -0.9553 0.0008 0.0000 0.0000 0.0238 0.0000 0.0000 -0.0350 -0.0319 ( 37.69%) 0.6139*Br 3 s( 5.31%)p17.75( 94.30%)d 0.07( 0.39%) 0.0000 0.0000 0.0000 -0.2215 -0.0638 -0.0004 -0.0001 -0.0001 0.0000 0.0000 -0.0057 0.0054 0.0000 0.0000 0.9681 0.0762 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0495 0.0000 -0.0328 ---------------- non-Lewis ---------------------------------------------------- 23. (0.00224) BD*( 1) O 1- H 2 ( 25.26%) 0.5026* O 1 s( 21.95%)p 3.54( 77.80%)d 0.01( 0.25%) 0.0000 -0.4676 0.0297 0.0002 0.8619 0.0172 -0.1854 -0.0182 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0419 0.0277 ( 74.74%) -0.8645* H 2 s(100.00%) -1.0000 0.0024 24. (0.00034) BD*( 1) O 1-Br 3 ( 37.69%) 0.6139* O 1 s( 8.13%)p11.27( 91.59%)d 0.03( 0.28%) 0.0000 0.2851 -0.0052 0.0009 -0.0518 0.0234 -0.9553 0.0008 0.0000 0.0000 0.0238 0.0000 0.0000 -0.0350 -0.0319 ( 62.31%) -0.7894*Br 3 s( 5.31%)p17.75( 94.30%)d 0.07( 0.39%) 0.0000 0.0000 0.0000 -0.2215 -0.0638 -0.0004 -0.0001 -0.0001 0.0000 0.0000 -0.0057 0.0054 0.0000 0.0000 0.9681 0.0762 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0495 0.0000 -0.0328 25. (0.00050) RY ( 1) O 1 s( 20.04%)p 0.02( 0.47%)d 3.97( 79.49%) 0.0000 0.0120 0.4474 -0.0117 -0.0087 0.0570 0.0232 0.0288 0.0000 0.0000 0.8852 0.0000 0.0000 -0.0379 0.0989 26. (0.00029) RY ( 2) O 1 s( 0.00%)p 1.00( 18.03%)d 4.55( 81.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 -0.4244 0.0000 -0.0831 0.9015 0.0000 0.0000 27. (0.00004) RY ( 3) O 1 s( 14.69%)p 1.94( 28.53%)d 3.86( 56.77%) 28. (0.00002) RY ( 4) O 1 s( 40.00%)p 0.63( 25.19%)d 0.87( 34.81%) 29. (0.00001) RY ( 5) O 1 s( 10.87%)p 6.10( 66.26%)d 2.10( 22.87%) 30. (0.00000) RY ( 6) O 1 s( 43.79%)p 0.97( 42.43%)d 0.31( 13.79%) 31. (0.00000) RY ( 7) O 1 s( 54.73%)p 0.17( 9.19%)d 0.66( 36.08%) 32. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 33. (0.00000) RY ( 9) O 1 s( 0.00%)p 1.00( 81.30%)d 0.23( 18.70%) 34. (0.00000) RY (10) O 1 s( 15.84%)p 1.80( 28.55%)d 3.51( 55.60%) 35. (0.00178) RY ( 1) H 2 s(100.00%) 0.0024 1.0000 36. (0.00524) RY ( 1)Br 3 s( 0.00%)p 1.00( 2.46%)d39.68( 97.54%) 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 0.0020 0.1568 0.0000 0.0000 0.0000 -0.0452 0.0000 0.9866 0.0000 0.0000 0.0000 0.0000 37. (0.00284) RY ( 2)Br 3 s( 1.61%)p 2.85( 4.59%)d58.25( 93.80%) 0.0000 0.0000 0.0000 0.0006 0.1267 -0.0046 -0.0001 -0.0044 0.0000 0.0000 -0.0025 0.2005 0.0000 0.0000 -0.0015 0.0755 0.0000 0.0000 0.0000 0.0000 0.0000 0.9020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3443 0.0000 -0.0766 38. (0.00009) RY ( 3)Br 3 s( 20.35%)p 3.76( 76.43%)d 0.16( 3.23%) 39. (0.00001) RY ( 4)Br 3 s( 39.10%)p 0.40( 15.62%)d 1.16( 45.28%) 40. (0.00001) RY ( 5)Br 3 s( 60.50%)p 0.12( 7.04%)d 0.54( 32.46%) 41. (0.00000) RY ( 6)Br 3 s( 1.72%)p 6.20( 10.64%)d51.04( 87.64%) 42. (0.00000) RY ( 7)Br 3 s( 78.44%)p 0.22( 16.88%)d 0.06( 4.68%) 43. (0.00000) RY ( 8)Br 3 s( 0.00%)p 1.00( 97.41%)d 0.03( 2.59%) 44. (0.00000) RY ( 9)Br 3 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 45. (0.00000) RY (10)Br 3 s( 81.54%)p 0.14( 11.71%)d 0.08( 6.75%) 46. (0.00000) RY (11)Br 3 s( 95.41%)p 0.04( 3.49%)d 0.01( 1.10%) 47. (0.00000) RY (12)Br 3 s( 20.97%)p 2.59( 54.36%)d 1.18( 24.66%) 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 =============================================================================== 16. LP ( 1) O 1 -- -- 90.0 23.7 -- -- -- -- 17. LP ( 2) O 1 -- -- 0.5 216.4 -- -- -- -- 18. LP ( 1)Br 3 -- -- 90.0 190.9 -- -- -- -- 19. LP ( 2)Br 3 -- -- 0.4 205.7 -- -- -- -- 20. LP ( 3)Br 3 -- -- 90.0 349.1 -- -- -- -- 22. BD ( 1) O 1-Br 3 90.0 270.0 90.0 267.7 2.3 90.0 91.5 1.5 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 16. LP ( 1) O 1 35. RY ( 1) H 2 0.77 1.26 0.028 16. LP ( 1) O 1 37. RY ( 2)Br 3 0.84 1.31 0.030 17. LP ( 2) O 1 36. RY ( 1)Br 3 2.97 0.90 0.046 20. LP ( 3)Br 3 23. BD*( 1) O 1- H 2 0.67 0.94 0.022 21. BD ( 1) O 1- H 2 37. RY ( 2)Br 3 0.74 1.36 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (HOBr) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -19.20993 2. CR ( 1)Br 3 2.00000 -474.56663 3. CR ( 2)Br 3 2.00000 -51.67173 4. CR ( 3)Br 3 1.99996 -27.20645 5. CR ( 4)Br 3 2.00000 -21.49525 6. CR ( 5)Br 3 2.00000 -41.48709 7. CR ( 6)Br 3 2.00000 -21.51306 8. CR ( 7)Br 3 1.99998 -41.49430 9. CR ( 8)Br 3 2.00000 -21.49485 10. CR ( 9)Br 3 2.00000 -41.48693 11. CR (10)Br 3 2.00000 -2.68691 12. CR (11)Br 3 2.00000 -2.67093 13. CR (12)Br 3 2.00000 -2.68650 14. CR (13)Br 3 1.99999 -2.68700 15. CR (14)Br 3 2.00000 -2.67606 16. LP ( 1) O 1 1.99755 -0.67631 37(v),35(v) 17. LP ( 2) O 1 1.99476 -0.33756 36(v) 18. LP ( 1)Br 3 1.99975 -0.52867 19. LP ( 2)Br 3 1.99972 -0.30632 20. LP ( 3)Br 3 1.99752 -0.53317 23(v) 21. BD ( 1) O 1- H 2 1.99832 -0.72083 37(v) 22. BD ( 1) O 1-Br 3 1.99908 -0.57615 ------ non-Lewis ---------------------------------- 23. BD*( 1) O 1- H 2 0.00224 0.40731 24. BD*( 1) O 1-Br 3 0.00034 -0.05010 25. RY ( 1) O 1 0.00050 1.58411 26. RY ( 2) O 1 0.00029 1.59230 27. RY ( 3) O 1 0.00004 1.86599 28. RY ( 4) O 1 0.00002 1.91804 29. RY ( 5) O 1 0.00001 1.13805 30. RY ( 6) O 1 0.00000 1.36628 31. RY ( 7) O 1 0.00000 2.88966 32. RY ( 8) O 1 0.00000 1.71845 33. RY ( 9) O 1 0.00000 1.05969 34. RY (10) O 1 0.00000 1.78712 35. RY ( 1) H 2 0.00178 0.58221 36. RY ( 1)Br 3 0.00524 0.56008 37. RY ( 2)Br 3 0.00284 0.63569 38. RY ( 3)Br 3 0.00009 0.49734 39. RY ( 4)Br 3 0.00001 2.27566 40. RY ( 5)Br 3 0.00001 1.55489 41. RY ( 6)Br 3 0.00000 0.47995 42. RY ( 7)Br 3 0.00000 7.79335 43. RY ( 8)Br 3 0.00000 0.52240 44. RY ( 9)Br 3 0.00000 0.46019 45. RY (10)Br 3 0.00000 16.80237 46. RY (11)Br 3 0.00000 51.00254 47. RY (12)Br 3 0.00000 4.54164 ------------------------------- Total Lewis 43.98660 ( 99.9695%) Valence non-Lewis 0.00258 ( 0.0059%) Rydberg non-Lewis 0.01082 ( 0.0246%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 3 3 END BOND S 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.01750416 1 1 0 0 0 1.000 1.000 QPNRT(1/1): D(0)=0.01750416; D(w)=0.01750416; dbmax=1.000; dbrms=1.000 Timing(sec): search=0.01; Gram matrix=0.00; minimize=0.00; other=0.23 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. O 2 1 1 2. H 1 0 0 3. Br 1 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 100.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. O t 2.0000 1.0000 1.0000 c --- 0.5053 0.7538 i --- 0.4947 0.2462 2. H t 1.0000 0.0000 0.0000 c 0.5053 --- 0.0000 i 0.4947 --- 0.0000 3. Br t 1.0000 0.0000 3.0000 c 0.7538 0.0000 --- i 0.2462 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. O 2.0000 1.2591 0.7409 8.0000 2. H 1.0000 0.5053 0.4947 2.0000 3. Br 1.0000 0.7538 0.2462 8.0000 $NRTSTR STR ! Wgt=100.00%; rhoNL=0.01340; D(0)=0.01750 LONE 1 2 3 3 END BOND S 1 2 S 1 3 END END $END NBO analysis completed in 0.40 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 50847111 words (387.93 MB) Maximum scratch memory used by G16NBO was 11761 words (0.09 MB) Opening RunExU unformatted file "/scratch/webmo-13362/475730/Gau-21507.EUF" Read unf file /scratch/webmo-13362/475730/Gau-21507.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title HOBr hypobromous acid NAtoms= 3 NBasis= 47 NBsUse= 47 ICharg= 0 Multip= 1 NE= 44 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 3 LenBuf= 4000 NRI=1 N= 3 Recovered energy= -2647.46482626 dipole= -0.628943797459 -0.039634803360 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\Br1H1O1\BESSELMAN\13-Apr-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \HOBr hypobromous acid\\0,1\O\H,1,0.974672697\Br,1,1.866047,2,102.0157 552\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2647.4648263\RMSD=6.843e- 09\Dipole=0.1697004,0.,0.6069127\Quadrupole=0.0526508,-1.3635641,1.310 9133,0.,-2.3328643,0.\PG=CS [SG(Br1H1O1)]\\@ The archive entry for this job was punched. ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 13 13:39:11 2020.