Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4756. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\db2716\1styearlab\DB2716_BrF3_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- BrF3 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0.2277 0.87567 1.55721 F 1.9477 0.87567 1.55721 F 0.2277 0.87567 3.27721 F 0.2277 0.87567 -0.16279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.72 estimate D2E/DX2 ! ! R2 R(1,3) 1.72 estimate D2E/DX2 ! ! R3 R(1,4) 1.72 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.227696 0.875673 1.557210 2 9 0 1.947696 0.875673 1.557210 3 9 0 0.227696 0.875673 3.277210 4 9 0 0.227696 0.875673 -0.162790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.720000 0.000000 3 F 1.720000 2.432447 0.000000 4 F 1.720000 2.432447 3.440000 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.249677 2 9 0 0.000000 0.000000 -1.470323 3 9 0 0.000000 1.720000 0.249677 4 9 0 0.000000 -1.720000 0.249677 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4528611 4.4958644 3.1437226 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 75 basis functions, 167 primitive gaussians, 75 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 338.4430671359 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 75 RedAO= T EigKep= 1.48D-03 NBF= 35 7 13 20 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 35 7 13 20 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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=5185817. 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) = -2871.02209093 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.10247 -62.05375 -56.57678 -56.57552 -56.56815 Alpha occ. eigenvalues -- -24.75352 -24.68799 -24.68799 -8.76274 -6.71649 Alpha occ. eigenvalues -- -6.71316 -6.69156 -2.83747 -2.83589 -2.81874 Alpha occ. eigenvalues -- -2.81628 -2.81159 -1.26332 -1.18851 -1.18449 Alpha occ. eigenvalues -- -0.82683 -0.57364 -0.56693 -0.51622 -0.47003 Alpha occ. eigenvalues -- -0.43529 -0.42110 -0.42011 -0.40273 -0.35849 Alpha occ. eigenvalues -- -0.29511 Alpha virt. eigenvalues -- -0.11717 0.02926 0.21130 0.38112 0.39899 Alpha virt. eigenvalues -- 0.40730 0.43261 0.45118 0.46871 0.54211 Alpha virt. eigenvalues -- 0.78294 1.11256 1.13389 1.14863 1.18839 Alpha virt. eigenvalues -- 1.20981 1.26114 1.26140 1.27202 1.33944 Alpha virt. eigenvalues -- 1.51472 1.52990 1.70609 1.77744 1.79024 Alpha virt. eigenvalues -- 1.79128 1.79569 1.81099 1.83056 1.83757 Alpha virt. eigenvalues -- 1.86107 1.89075 1.92088 1.93419 2.09896 Alpha virt. eigenvalues -- 2.18495 2.33663 2.40895 3.12658 3.92564 Alpha virt. eigenvalues -- 3.98522 4.27132 8.50209 73.67616 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -483.10247 -62.05375 -56.57678 -56.57552 -56.56815 1 1 Br 1S 0.99480 -0.42153 0.00000 -0.00108 0.00000 2 2S 0.03206 1.16653 0.00000 0.00314 0.00000 3 3S -0.04258 -0.27727 0.00000 -0.00136 0.00000 4 4S -0.04286 -0.39851 0.00000 -0.00010 0.00000 5 5S -0.02511 -0.21699 0.00000 0.00031 0.00000 6 6S -0.01751 -0.15136 0.00000 -0.00420 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.97716 8 7PY 0.00000 0.00000 0.97670 0.00000 0.00000 9 7PZ -0.00001 -0.00247 0.00000 0.97684 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.06107 11 8PY 0.00000 0.00000 0.06264 0.00000 0.00000 12 8PZ 0.00001 -0.00020 0.00000 0.06217 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 -0.01785 14 9PY 0.00000 0.00000 -0.02351 0.00000 0.00000 15 9PZ -0.00001 -0.00007 0.00000 -0.02150 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00752 17 10PY 0.00000 0.00000 0.00548 0.00000 0.00000 18 10PZ 0.00014 0.00113 0.00000 0.00336 0.00000 19 11XX 0.04082 0.35839 0.00000 0.00126 0.00000 20 11YY 0.04076 0.35793 0.00000 0.00134 0.00000 21 11ZZ 0.04081 0.35843 0.00000 0.00064 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 24 11YZ 0.00000 0.00000 -0.00015 0.00000 0.00000 25 12XX 0.01014 0.08752 0.00000 0.00141 0.00000 26 12YY 0.01072 0.09292 0.00000 0.00044 0.00000 27 12ZZ 0.01009 0.08721 0.00000 0.00906 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00003 30 12YZ 0.00000 0.00000 0.00023 0.00000 0.00000 31 2 F 1S -0.00009 -0.00078 0.00000 0.00063 0.00000 32 2S -0.00057 -0.00482 0.00000 0.00495 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 34 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 35 2PZ -0.00011 -0.00090 0.00000 0.00133 0.00000 36 3S 0.00138 0.01162 0.00000 -0.01323 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00039 38 3PY 0.00000 0.00000 -0.00014 0.00000 0.00000 39 3PZ -0.00013 -0.00125 0.00000 -0.00874 0.00000 40 4XX -0.00044 -0.00366 0.00000 0.00418 0.00000 41 4YY -0.00046 -0.00388 0.00000 0.00421 0.00000 42 4ZZ -0.00017 -0.00142 0.00000 -0.00266 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00053 45 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 46 3 F 1S -0.00006 -0.00046 -0.00022 -0.00009 0.00000 47 2S -0.00034 -0.00284 -0.00245 -0.00045 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 49 2PY 0.00008 0.00064 0.00104 0.00003 0.00000 50 2PZ 0.00000 0.00000 0.00001 -0.00004 0.00000 51 3S 0.00060 0.00484 0.00452 0.00167 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00040 53 3PY 0.00045 0.00409 -0.00521 -0.00038 0.00000 54 3PZ -0.00001 -0.00010 -0.00006 0.00016 0.00000 55 4XX -0.00026 -0.00213 -0.00225 -0.00037 0.00000 56 4YY -0.00015 -0.00135 0.00298 -0.00021 0.00000 57 4ZZ -0.00027 -0.00219 -0.00225 -0.00048 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.00052 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00002 0.00005 -0.00079 0.00000 61 4 F 1S -0.00006 -0.00046 0.00022 -0.00009 0.00000 62 2S -0.00034 -0.00284 0.00245 -0.00045 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 64 2PY -0.00008 -0.00064 0.00104 -0.00003 0.00000 65 2PZ 0.00000 0.00000 -0.00001 -0.00004 0.00000 66 3S 0.00060 0.00484 -0.00452 0.00167 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.00040 68 3PY -0.00045 -0.00409 -0.00521 0.00038 0.00000 69 3PZ -0.00001 -0.00010 0.00006 0.00016 0.00000 70 4XX -0.00026 -0.00213 0.00225 -0.00037 0.00000 71 4YY -0.00015 -0.00135 -0.00298 -0.00021 0.00000 72 4ZZ -0.00027 -0.00219 0.00225 -0.00048 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00052 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00005 0.00079 0.00000 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -24.75352 -24.68799 -24.68799 -8.76274 -6.71649 1 1 Br 1S 0.00000 0.00000 0.00000 0.16785 0.00000 2 2S -0.00003 0.00000 0.00000 -0.93965 0.00000 3 3S 0.00011 0.00001 0.00000 0.86431 0.00000 4 4S -0.00001 0.00006 0.00000 1.24512 0.00000 5 5S 0.00081 0.00036 0.00000 0.31155 0.00000 6 6S -0.00220 -0.00172 0.00000 0.21772 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00006 0.00000 -0.43140 9 7PZ -0.00005 0.00000 0.00000 0.00599 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.00019 0.00000 1.05854 12 8PZ 0.00015 0.00001 0.00000 -0.01461 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00037 0.00000 0.03010 15 9PZ -0.00030 -0.00006 0.00000 -0.00029 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.00167 0.00000 -0.00570 18 10PZ 0.00048 -0.00002 0.00000 -0.00095 0.00000 19 11XX -0.00005 0.00006 0.00000 -0.44101 0.00000 20 11YY -0.00004 -0.00006 0.00000 -0.43544 0.00000 21 11ZZ -0.00004 0.00006 0.00000 -0.43661 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00540 25 12XX 0.00046 0.00024 0.00000 -0.12494 0.00000 26 12YY 0.00042 0.00237 0.00000 -0.13378 0.00000 27 12ZZ 0.00073 0.00028 0.00000 -0.12502 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 -0.00002 0.00000 -0.00005 31 2 F 1S 0.99302 0.00003 0.00000 0.00094 0.00000 32 2S 0.01959 0.00020 0.00000 0.00605 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00003 0.00000 -0.00003 35 2PZ 0.00062 0.00005 0.00000 0.00124 0.00000 36 3S 0.01508 -0.00042 0.00000 -0.01405 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00001 0.00000 0.00019 39 3PZ -0.00010 -0.00012 0.00000 0.00240 0.00000 40 4XX -0.00801 0.00022 0.00000 0.00439 0.00000 41 4YY -0.00800 0.00005 0.00000 0.00466 0.00000 42 4ZZ -0.00814 0.00011 0.00000 0.00177 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00006 0.00000 -0.00045 46 3 F 1S 0.00001 0.70225 0.70207 0.00053 -0.00001 47 2S 0.00005 0.01444 0.01340 0.00347 0.00089 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00003 -0.00043 -0.00031 -0.00089 -0.00052 50 2PZ -0.00003 -0.00002 -0.00002 0.00000 -0.00002 51 3S 0.00000 0.00874 0.01234 -0.00512 -0.00108 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00005 0.00086 -0.00031 -0.00653 0.00295 54 3PZ 0.00008 0.00000 0.00001 0.00008 0.00002 55 4XX 0.00009 -0.00524 -0.00603 0.00243 0.00085 56 4YY -0.00001 -0.00572 -0.00604 0.00193 -0.00172 57 4ZZ -0.00001 -0.00524 -0.00604 0.00249 0.00086 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00007 0.00000 0.00000 -0.00003 -0.00001 61 4 F 1S 0.00001 0.70225 -0.70207 0.00053 0.00001 62 2S 0.00005 0.01444 -0.01340 0.00347 -0.00089 63 2PX 0.00000 0.00000 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0.43919 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.31481 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.22602 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.29129 70 4XX -0.00040 0.00192 0.00000 0.00000 0.00000 71 4YY -0.00058 0.00919 0.00000 0.00000 0.00000 72 4ZZ -0.00042 0.00274 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.64911 67 3PX 0.00000 0.45363 68 3PY 0.00000 0.00000 0.29732 69 3PZ 0.00000 0.00000 0.00000 0.41438 70 4XX 0.00086 0.00000 0.00000 0.00000 0.00050 71 4YY 0.00748 0.00000 0.00000 0.00000 0.00028 72 4ZZ 0.00192 0.00000 0.00000 0.00000 0.00018 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00459 72 4ZZ 0.00029 0.00063 73 4XY 0.00000 0.00000 0.00116 74 4XZ 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 Gross orbital populations: 1 1 1 Br 1S 2.00268 2 2S 2.18511 3 3S 0.74936 4 4S 1.66235 5 5S 1.33998 6 6S 0.62682 7 7PX 1.99783 8 7PY 1.99555 9 7PZ 1.99589 10 8PX 1.99562 11 8PY 1.99011 12 8PZ 1.99029 13 9PX 1.24066 14 9PY 0.60032 15 9PZ 0.61825 16 10PX 0.76992 17 10PY 0.09165 18 10PZ 0.26964 19 11XX 1.05651 20 11YY 1.06565 21 11ZZ 1.05890 22 11XY 1.99212 23 11XZ 1.99184 24 11YZ 1.99198 25 12XX 0.09159 26 12YY 0.22236 27 12ZZ 0.14028 28 12XY 0.08544 29 12XZ 0.04456 30 12YZ 0.11146 31 2 F 1S 1.99338 32 2S 0.96208 33 2PX 1.21575 34 2PY 1.19222 35 2PZ 0.85749 36 3S 0.97561 37 3PX 0.74262 38 3PY 0.73491 39 3PZ 0.55580 40 4XX 0.00392 41 4YY 0.00510 42 4ZZ 0.04435 43 4XY 0.00007 44 4XZ 0.00441 45 4YZ 0.00317 46 3 F 1S 1.99333 47 2S 0.95009 48 2PX 1.19453 49 2PY 0.97469 50 2PZ 1.12625 51 3S 0.98359 52 3PX 0.76120 53 3PY 0.58572 54 3PZ 0.74255 55 4XX 0.00412 56 4YY 0.03752 57 4ZZ 0.00644 58 4XY 0.00384 59 4XZ 0.00003 60 4YZ 0.00336 61 4 F 1S 1.99333 62 2S 0.95009 63 2PX 1.19453 64 2PY 0.97469 65 2PZ 1.12625 66 3S 0.98359 67 3PX 0.76120 68 3PY 0.58572 69 3PZ 0.74255 70 4XX 0.00412 71 4YY 0.03752 72 4ZZ 0.00644 73 4XY 0.00384 74 4XZ 0.00003 75 4YZ 0.00336 Condensed to atoms (all electrons): 1 2 3 4 1 Br 33.616509 0.117944 0.120115 0.120115 2 F 0.117944 9.200609 -0.013848 -0.013848 3 F 0.120115 -0.013848 9.260580 0.000384 4 F 0.120115 -0.013848 0.000384 9.260580 Mulliken charges: 1 1 Br 1.025317 2 F -0.290857 3 F -0.367230 4 F -0.367230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.025317 2 F -0.290857 3 F -0.367230 4 F -0.367230 Electronic spatial extent (au): = 344.7187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9447 Tot= 0.9447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9530 YY= -36.9787 ZZ= -30.6266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8997 YY= -4.1259 ZZ= 2.2262 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.7990 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0359 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0602 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.7902 YYYY= -208.0814 ZZZZ= -89.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.9099 XXZZ= -19.4634 YYZZ= -47.2087 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.384430671359D+02 E-N=-7.521225497804D+03 KE= 2.853767124577D+03 Symmetry A1 KE= 2.026342158455D+03 Symmetry A2 KE= 4.904263398200D+01 Symmetry B1 KE= 3.482252549240D+02 Symmetry B2 KE= 4.301570772167D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -483.102475 583.658728 2 (A1)--O -62.053747 119.569377 3 (B2)--O -56.576783 117.072256 4 (A1)--O -56.575516 117.096077 5 (B1)--O -56.568152 117.153781 6 (A1)--O -24.753516 37.084508 7 (A1)--O -24.687993 37.086340 8 (B2)--O -24.687988 37.079829 9 (A1)--O -8.762737 27.619007 10 (B2)--O -6.716489 26.114106 11 (A1)--O -6.713162 26.123827 12 (B1)--O -6.691565 26.159221 13 (A1)--O -2.837469 21.387167 14 (B2)--O -2.835890 21.406419 15 (A2)--O -2.818742 21.413525 16 (B1)--O -2.816281 21.414312 17 (A1)--O -2.811593 21.408729 18 (A1)--O -1.263315 3.632696 19 (B2)--O -1.188505 3.761753 20 (A1)--O -1.184487 3.925051 21 (A1)--O -0.826834 4.506441 22 (B2)--O -0.573643 3.239178 23 (A1)--O -0.566927 3.148185 24 (B1)--O -0.516221 2.677794 25 (B2)--O -0.470034 3.058414 26 (B1)--O -0.435290 3.188411 27 (A1)--O -0.421104 3.182600 28 (A2)--O -0.420106 3.107792 29 (B2)--O -0.402732 3.346584 30 (A1)--O -0.358491 3.742346 31 (B1)--O -0.295107 3.519109 32 (A1)--V -0.117165 3.970615 33 (B2)--V 0.029263 4.393343 34 (A1)--V 0.211297 1.594041 35 (B1)--V 0.381116 2.374421 36 (A1)--V 0.398988 3.130896 37 (B2)--V 0.407298 2.689452 38 (A2)--V 0.432610 2.615688 39 (B1)--V 0.451184 3.064724 40 (B2)--V 0.468707 2.965359 41 (A1)--V 0.542106 2.530525 42 (A1)--V 0.782944 3.406317 43 (A1)--V 1.112563 4.016907 44 (B2)--V 1.133887 4.082186 45 (A1)--V 1.148632 4.149187 46 (B2)--V 1.188389 3.975883 47 (B1)--V 1.209806 4.577565 48 (A2)--V 1.261135 4.412391 49 (B1)--V 1.261403 4.565240 50 (A1)--V 1.272017 4.563020 51 (B2)--V 1.339438 4.506914 52 (A1)--V 1.514721 6.560275 53 (A1)--V 1.529896 3.213626 54 (A1)--V 1.706092 3.121447 55 (A1)--V 1.777440 2.972342 56 (A2)--V 1.790236 2.798704 57 (B2)--V 1.791277 2.979395 58 (B1)--V 1.795694 2.866615 59 (B2)--V 1.810994 3.475445 60 (A2)--V 1.830565 2.811945 61 (B1)--V 1.837573 2.871182 62 (A1)--V 1.861066 2.926525 63 (A1)--V 1.890750 3.145041 64 (B2)--V 1.920876 3.179835 65 (B1)--V 1.934192 3.169422 66 (A2)--V 2.098956 3.432495 67 (B2)--V 2.184952 3.690200 68 (B2)--V 2.336633 5.544119 69 (A1)--V 2.408953 5.419894 70 (A1)--V 3.126584 6.312209 71 (A1)--V 3.925641 10.591332 72 (A1)--V 3.985220 11.669305 73 (B2)--V 4.271324 12.312024 74 (A1)--V 8.502092 33.387573 75 (A1)--V 73.676158 339.958947 Total kinetic energy from orbitals= 2.853767124577D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BrF3 optimisation Storage needed: 17439 in NPA, 22771 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 1S) 2.00000 -473.60876 2 Br 1 S Cor( 2S) 1.99999 -63.13442 3 Br 1 S Cor( 3S) 1.99983 -17.08729 4 Br 1 S Val( 4S) 1.90148 -0.86935 5 Br 1 S Ryd( 5S) 0.01902 0.43633 6 Br 1 S Ryd( 6S) 0.00001 15.06673 7 Br 1 S Ryd( 7S) 0.00001 27.65121 8 Br 1 S Ryd( 8S) 0.00000 40.46946 9 Br 1 px Cor( 3p) 2.00000 -26.89189 10 Br 1 px Cor( 2p) 1.99999 -36.36455 11 Br 1 px Val( 4p) 1.99613 -0.38892 12 Br 1 px Ryd( 5p) 0.00296 0.44171 13 Br 1 py Cor( 3p) 1.99998 -26.90695 14 Br 1 py Cor( 2p) 1.99993 -36.37682 15 Br 1 py Val( 4p) 0.66832 -0.24706 16 Br 1 py Ryd( 5p) 0.00874 0.51305 17 Br 1 pz Cor( 3p) 1.99998 -26.90747 18 Br 1 pz Cor( 2p) 1.99994 -36.37482 19 Br 1 pz Val( 4p) 0.83863 -0.32534 20 Br 1 pz Ryd( 5p) 0.00660 0.46602 21 Br 1 dxy Cor( 3d) 2.00000 -2.81850 22 Br 1 dxy Ryd( 4d) 0.01344 0.43583 23 Br 1 dxz Cor( 3d) 2.00000 -2.81627 24 Br 1 dxz Ryd( 4d) 0.00595 0.39592 25 Br 1 dyz Cor( 3d) 2.00000 -2.83563 26 Br 1 dyz Ryd( 4d) 0.01738 0.44952 27 Br 1 dx2y2 Cor( 3d) 1.99993 -2.81764 28 Br 1 dx2y2 Ryd( 4d) 0.01485 0.73016 29 Br 1 dz2 Cor( 3d) 1.99982 -2.82767 30 Br 1 dz2 Ryd( 4d) 0.00674 0.67053 31 F 2 S Cor( 1S) 1.99999 -24.59074 32 F 2 S Val( 2S) 1.94795 -1.31223 33 F 2 S Ryd( 3S) 0.00027 2.09022 34 F 2 S Ryd( 4S) 0.00004 3.24907 35 F 2 px Val( 2p) 1.99276 -0.45391 36 F 2 px Ryd( 3p) 0.00006 1.23766 37 F 2 py Val( 2p) 1.96486 -0.45209 38 F 2 py Ryd( 3p) 0.00013 1.27435 39 F 2 pz Val( 2p) 1.50813 -0.46546 40 F 2 pz Ryd( 3p) 0.00032 1.66098 41 F 2 dxy Ryd( 3d) 0.00001 1.80225 42 F 2 dxz Ryd( 3d) 0.00152 1.87595 43 F 2 dyz Ryd( 3d) 0.00156 1.91519 44 F 2 dx2y2 Ryd( 3d) 0.00003 1.81282 45 F 2 dz2 Ryd( 3d) 0.00301 2.16403 46 F 3 S Cor( 1S) 1.99999 -24.52583 47 F 3 S Val( 2S) 1.94666 -1.25993 48 F 3 S Ryd( 3S) 0.00026 1.89292 49 F 3 S Ryd( 4S) 0.00003 3.64338 50 F 3 px Val( 2p) 1.99216 -0.40654 51 F 3 px Ryd( 3p) 0.00010 1.27428 52 F 3 py Val( 2p) 1.68194 -0.42263 53 F 3 py Ryd( 3p) 0.00017 1.86141 54 F 3 pz Val( 2p) 1.91332 -0.40512 55 F 3 pz Ryd( 3p) 0.00003 1.28752 56 F 3 dxy Ryd( 3d) 0.00132 1.93063 57 F 3 dxz Ryd( 3d) 0.00001 1.83550 58 F 3 dyz Ryd( 3d) 0.00143 1.94409 59 F 3 dx2y2 Ryd( 3d) 0.00182 2.17544 60 F 3 dz2 Ryd( 3d) 0.00060 1.95256 61 F 4 S Cor( 1S) 1.99999 -24.52583 62 F 4 S Val( 2S) 1.94666 -1.25993 63 F 4 S Ryd( 3S) 0.00026 1.89292 64 F 4 S Ryd( 4S) 0.00003 3.64338 65 F 4 px Val( 2p) 1.99216 -0.40654 66 F 4 px Ryd( 3p) 0.00010 1.27428 67 F 4 py Val( 2p) 1.68194 -0.42263 68 F 4 py Ryd( 3p) 0.00017 1.86141 69 F 4 pz Val( 2p) 1.91332 -0.40512 70 F 4 pz Ryd( 3p) 0.00003 1.28752 71 F 4 dxy Ryd( 3d) 0.00132 1.93063 72 F 4 dxz Ryd( 3d) 0.00001 1.83550 73 F 4 dyz Ryd( 3d) 0.00143 1.94409 74 F 4 dx2y2 Ryd( 3d) 0.00182 2.17544 75 F 4 dz2 Ryd( 3d) 0.00060 1.95256 WARNING: Population inversion found on atom Br 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 1.50034 27.99940 5.40456 0.09570 33.49966 F 2 -0.42066 1.99999 7.41370 0.00697 9.42066 F 3 -0.53984 1.99999 7.53408 0.00577 9.53984 F 4 -0.53984 1.99999 7.53408 0.00577 9.53984 ======================================================================= * Total * 0.00000 33.99937 27.88643 0.11421 62.00000 Natural Population -------------------------------------------------------- Core 33.99937 ( 99.9981% of 34) Valence 27.88643 ( 99.5944% of 28) Natural Minimal Basis 61.88579 ( 99.8158% of 62) Natural Rydberg Basis 0.11421 ( 0.1842% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.90)4p( 3.50)5S( 0.02)4d( 0.06)5p( 0.02) F 2 [core]2S( 1.95)2p( 5.47)3d( 0.01) F 3 [core]2S( 1.95)2p( 5.59)3d( 0.01) F 4 [core]2S( 1.95)2p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 61.47708 0.52292 17 3 0 11 2 3 0.09 2(2) 1.90 61.47708 0.52292 17 3 0 11 2 3 0.09 3(1) 1.80 61.47708 0.52292 17 3 0 11 0 3 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 33.99937 ( 99.998% of 34) Valence Lewis 27.47771 ( 98.135% of 28) ================== ============================ Total Lewis 61.47708 ( 99.157% of 62) ----------------------------------------------------- Valence non-Lewis 0.47068 ( 0.759% of 62) Rydberg non-Lewis 0.05224 ( 0.084% of 62) ================== ============================ Total non-Lewis 0.52292 ( 0.843% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91465) BD ( 1)Br 1 - F 2 ( 25.97%) 0.5096*Br 1 s( 7.03%)p11.72( 82.43%)d 1.50( 10.54%) 0.0000 0.0000 0.0000 0.2371 0.1186 0.0018 0.0052 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8876 -0.1910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2252 0.0000 0.2339 ( 74.03%) 0.8604* F 2 s( 9.42%)p 9.59( 90.38%)d 0.02( 0.20%) 0.0000 0.3069 0.0002 0.0022 0.0000 0.0000 0.0000 0.0000 0.9507 0.0060 0.0000 0.0000 0.0000 0.0000 0.0446 2. (1.89140) BD ( 1)Br 1 - F 3 ( 15.17%) 0.3895*Br 1 s( 14.60%)p 4.09( 59.72%)d 1.76( 25.68%) 0.0000 0.0000 0.0000 -0.0986 0.3691 0.0003 0.0056 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7031 -0.0725 0.0000 0.0000 0.2469 -0.1915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 0.0000 0.4066 0.0000 0.3017 ( 84.83%) 0.9210* F 3 s( 13.24%)p 6.54( 86.62%)d 0.01( 0.14%) 0.0000 -0.3638 -0.0031 0.0030 0.0000 0.0000 0.9195 0.0015 0.1440 -0.0004 0.0000 0.0000 -0.0064 0.0322 0.0179 3. (1.89140) BD ( 1)Br 1 - F 4 ( 15.17%) 0.3895*Br 1 s( 14.60%)p 4.09( 59.72%)d 1.76( 25.68%) 0.0000 0.0000 0.0000 0.0986 -0.3691 -0.0003 -0.0056 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7031 -0.0725 0.0000 0.0000 -0.2469 0.1915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 0.0000 -0.4066 0.0000 -0.3017 ( 84.83%) 0.9210* F 4 s( 13.24%)p 6.54( 86.62%)d 0.01( 0.14%) 0.0000 0.3638 0.0031 -0.0030 0.0000 0.0000 0.9195 0.0015 -0.1440 0.0004 0.0000 0.0000 -0.0064 -0.0322 -0.0179 4. (2.00000) CR ( 1)Br 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 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 ( 2)Br 1 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 6. (1.99983) CR ( 3)Br 1 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 7. (2.00000) CR ( 4)Br 1 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 8. (1.99999) CR ( 5)Br 1 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 9. (1.99998) CR ( 6)Br 1 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 10. (1.99993) CR ( 7)Br 1 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 11. (1.99998) CR ( 8)Br 1 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 12. (1.99994) CR ( 9)Br 1 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 13. (2.00000) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14. (2.00000) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15. (2.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16. (1.99993) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17. (1.99982) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18. (1.99999) 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 19. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR ( 1) F 4 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 21. (1.99944) LP ( 1)Br 1 s( 92.26%)p 0.08( 7.58%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.9604 0.0110 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2748 -0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.0000 0.0141 22. (1.99907) LP ( 2)Br 1 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 0.9993 -0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99921) LP ( 1) F 2 s( 90.56%)p 0.10( 9.44%)d 0.00( 0.00%) 0.0000 0.9516 -0.0004 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.3073 0.0025 0.0000 0.0000 0.0000 -0.0004 0.0007 24. (1.99402) LP ( 2) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0250 0.0000 0.0000 0.0000 25. (1.96634) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0273 0.0000 0.0000 26. (1.99854) LP ( 1) F 3 s( 83.58%)p 0.20( 16.42%)d 0.00( 0.00%) 0.0000 0.9142 -0.0009 0.0009 0.0000 0.0000 0.3825 -0.0033 -0.1337 0.0001 0.0000 0.0000 0.0039 0.0021 0.0022 27. (1.99326) LP ( 2) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0003 0.0000 0.0000 0.0000 28. (1.91930) LP ( 3) F 3 s( 3.17%)p30.48( 96.76%)d 0.02( 0.07%) 0.0000 0.1782 0.0005 -0.0003 0.0000 0.0000 -0.0830 -0.0003 0.9801 0.0001 0.0000 0.0000 -0.0256 -0.0037 -0.0014 29. (1.99854) LP ( 1) F 4 s( 83.58%)p 0.20( 16.42%)d 0.00( 0.00%) 0.0000 0.9142 -0.0009 0.0009 0.0000 0.0000 -0.3825 0.0033 -0.1337 0.0001 0.0000 0.0000 -0.0039 0.0021 0.0022 30. (1.99326) LP ( 2) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 0.0000 0.0000 0.0235 -0.0003 0.0000 0.0000 0.0000 31. (1.91930) LP ( 3) F 4 s( 3.17%)p30.48( 96.76%)d 0.02( 0.07%) 0.0000 0.1782 0.0005 -0.0003 0.0000 0.0000 0.0830 0.0003 0.9801 0.0001 0.0000 0.0000 0.0256 -0.0037 -0.0014 32. (0.01704) RY*( 1)Br 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 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 0.0286 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 33. (0.01344) RY*( 2)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 34. (0.00867) RY*( 3)Br 1 s( 26.33%)p 1.91( 50.31%)d 0.89( 23.35%) 0.0000 0.0000 0.0000 0.0359 0.5113 0.0154 -0.0181 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1175 0.6995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2518 0.0000 -0.4125 35. (0.00597) RY*( 4)Br 1 s( 0.00%)p 1.00( 1.09%)d90.80( 98.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00310) RY*( 5)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 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 -0.1029 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.0000 0.0000 0.0000 0.0000 37. (0.00047) RY*( 6)Br 1 s( 14.06%)p 0.69( 9.69%)d 5.42( 76.25%) 0.0000 0.0000 0.0000 0.0201 0.3683 0.0635 0.0198 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.3111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6273 0.0000 0.6074 38. (0.00027) RY*( 7)Br 1 s( 31.62%)p 0.96( 30.42%)d 1.20( 37.95%) 0.0000 0.0000 0.0000 0.0145 0.5579 0.0678 0.0108 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 -0.5509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3951 0.0000 -0.4727 39. (0.00000) RY*( 8)Br 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 40. (0.00000) RY*( 9)Br 1 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 41. (0.00000) RY*(10)Br 1 s( 99.60%)p 0.00( 0.01%)d 0.00( 0.39%) 42. (0.00000) RY*(11)Br 1 s( 99.92%)p 0.00( 0.02%)d 0.00( 0.06%) 43. (0.00047) RY*( 1) F 2 s( 52.03%)p 0.89( 46.21%)d 0.03( 1.76%) 0.0000 -0.0037 0.7154 -0.0920 0.0000 0.0000 0.0000 0.0000 -0.0065 0.6797 0.0000 0.0000 0.0000 0.1103 0.0739 44. (0.00033) RY*( 2) F 2 s( 0.00%)p 1.00( 18.47%)d 4.41( 81.53%) 0.0000 0.0000 0.0000 0.0000 -0.0230 -0.4292 0.0000 0.0000 0.0000 0.0000 0.0000 0.9029 0.0000 0.0000 0.0000 45. (0.00015) RY*( 3) F 2 s( 0.00%)p 1.00( 61.37%)d 0.63( 38.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.7832 0.0000 0.0000 0.0000 0.0000 0.6215 0.0000 0.0000 46. (0.00012) RY*( 4) F 2 s( 38.85%)p 0.57( 22.02%)d 1.01( 39.13%) 0.0000 -0.0057 0.4026 0.4758 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.4687 0.0000 0.0000 0.0000 0.3078 0.5445 47. (0.00006) RY*( 5) F 2 s( 0.00%)p 1.00( 38.71%)d 1.58( 61.29%) 48. (0.00005) RY*( 6) F 2 s( 15.55%)p 0.52( 8.13%)d 4.91( 76.32%) 49. (0.00000) RY*( 7) F 2 s( 77.56%)p 0.28( 21.63%)d 0.01( 0.81%) 50. (0.00001) RY*( 8) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00001) RY*( 9) F 2 s( 16.03%)p 0.14( 2.19%)d 5.10( 81.78%) 52. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 81.59%)d 0.23( 18.41%) 53. (0.00042) RY*( 1) F 3 s( 55.43%)p 0.51( 28.27%)d 0.29( 16.31%) 0.0000 0.0012 0.7424 0.0555 0.0000 0.0000 -0.0083 -0.4987 0.0063 0.1839 0.0000 0.0000 0.2470 0.2919 0.1299 54. (0.00031) RY*( 2) F 3 s( 0.00%)p 1.00( 30.93%)d 2.23( 69.07%) 0.0000 0.0000 0.0000 0.0000 0.0192 0.5558 0.0000 0.0000 0.0000 0.0000 0.8303 -0.0372 0.0000 0.0000 0.0000 55. (0.00016) RY*( 3) F 3 s( 4.22%)p 3.18( 13.42%)d19.50( 82.36%) 0.0000 -0.0105 0.1756 0.1063 0.0000 0.0000 0.0298 -0.3276 -0.0058 0.1612 0.0000 0.0000 -0.2615 -0.6481 -0.5788 56. (0.00007) RY*( 4) F 3 s( 4.71%)p 2.27( 10.69%)d17.95( 84.60%) 57. (0.00004) RY*( 5) F 3 s( 51.48%)p 0.60( 31.05%)d 0.34( 17.47%) 58. (0.00001) RY*( 6) F 3 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 59. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 60. (0.00001) RY*( 8) F 3 s( 81.54%)p 0.23( 18.42%)d 0.00( 0.05%) 61. (0.00000) RY*( 9) F 3 s( 1.56%)p48.75( 75.82%)d14.54( 22.62%) 62. (0.00001) RY*(10) F 3 s( 1.08%)p20.88( 22.53%)d70.80( 76.39%) 63. (0.00042) RY*( 1) F 4 s( 55.43%)p 0.51( 28.27%)d 0.29( 16.31%) 0.0000 0.0012 0.7424 0.0555 0.0000 0.0000 0.0083 0.4987 0.0063 0.1839 0.0000 0.0000 -0.2470 0.2919 0.1299 64. (0.00031) RY*( 2) F 4 s( 0.00%)p 1.00( 30.93%)d 2.23( 69.07%) 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.5558 0.0000 0.0000 0.0000 0.0000 0.8303 0.0372 0.0000 0.0000 0.0000 65. (0.00016) RY*( 3) F 4 s( 4.22%)p 3.18( 13.42%)d19.50( 82.36%) 0.0000 -0.0105 0.1756 0.1063 0.0000 0.0000 -0.0298 0.3276 -0.0058 0.1612 0.0000 0.0000 0.2615 -0.6481 -0.5788 66. (0.00007) RY*( 4) F 4 s( 4.71%)p 2.27( 10.69%)d17.95( 84.60%) 67. (0.00004) RY*( 5) F 4 s( 51.48%)p 0.60( 31.05%)d 0.34( 17.47%) 68. (0.00001) RY*( 6) F 4 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 69. (0.00000) RY*( 7) F 4 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 70. (0.00001) RY*( 8) F 4 s( 81.54%)p 0.23( 18.42%)d 0.00( 0.05%) 71. (0.00000) RY*( 9) F 4 s( 1.56%)p48.75( 75.82%)d14.54( 22.62%) 72. (0.00001) RY*(10) F 4 s( 1.08%)p20.88( 22.53%)d70.80( 76.39%) 73. (0.16375) BD*( 1)Br 1 - F 2 ( 74.03%) 0.8604*Br 1 s( 7.03%)p11.72( 82.43%)d 1.50( 10.54%) 0.0000 0.0000 0.0000 0.2371 0.1186 0.0018 0.0052 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8876 -0.1910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2252 0.0000 0.2339 ( 25.97%) -0.5096* F 2 s( 9.42%)p 9.59( 90.38%)d 0.02( 0.20%) 0.0000 0.3069 0.0002 0.0022 0.0000 0.0000 0.0000 0.0000 0.9507 0.0060 0.0000 0.0000 0.0000 0.0000 0.0446 74. (0.15346) BD*( 1)Br 1 - F 3 ( 84.83%) 0.9210*Br 1 s( 14.60%)p 4.09( 59.72%)d 1.76( 25.68%) 0.0000 0.0000 0.0000 -0.0986 0.3691 0.0003 0.0056 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7031 -0.0725 0.0000 0.0000 0.2469 -0.1915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 0.0000 0.4066 0.0000 0.3017 ( 15.17%) -0.3895* F 3 s( 13.24%)p 6.54( 86.62%)d 0.01( 0.14%) 0.0000 -0.3638 -0.0031 0.0030 0.0000 0.0000 0.9195 0.0015 0.1440 -0.0004 0.0000 0.0000 -0.0064 0.0322 0.0179 75. (0.15346) BD*( 1)Br 1 - F 4 ( 84.83%) 0.9210*Br 1 s( 14.60%)p 4.09( 59.72%)d 1.76( 25.68%) 0.0000 0.0000 0.0000 0.0986 -0.3691 -0.0003 -0.0056 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7031 -0.0725 0.0000 0.0000 -0.2469 0.1915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 0.0000 -0.4066 0.0000 -0.3017 ( 15.17%) -0.3895* F 4 s( 13.24%)p 6.54( 86.62%)d 0.01( 0.14%) 0.0000 0.3638 0.0031 -0.0030 0.0000 0.0000 0.9195 0.0015 -0.1440 0.0004 0.0000 0.0000 -0.0064 -0.0322 -0.0179 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1)Br 1 - F 3 90.0 90.0 85.9 270.0 175.9 98.9 270.0 8.9 3. BD ( 1)Br 1 - F 4 90.0 270.0 85.9 90.0 175.9 98.9 90.0 8.9 22. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 27. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 3) F 3 -- -- 4.9 270.0 -- -- -- -- 30. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 4 -- -- 4.9 90.0 -- -- -- -- 74. BD*( 1)Br 1 - F 3 90.0 90.0 85.9 270.0 175.9 98.9 270.0 8.9 75. BD*( 1)Br 1 - F 4 90.0 270.0 85.9 90.0 175.9 98.9 90.0 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Br 1 - F 2 / 38. RY*( 7)Br 1 0.85 1.70 0.035 1. BD ( 1)Br 1 - F 2 / 39. RY*( 8)Br 1 0.63 41.12 0.147 1. BD ( 1)Br 1 - F 2 / 41. RY*( 10)Br 1 1.37 15.41 0.133 1. BD ( 1)Br 1 - F 2 / 42. RY*( 11)Br 1 0.83 28.25 0.140 1. BD ( 1)Br 1 - F 2 / 73. BD*( 1)Br 1 - F 2 1.45 0.73 0.030 1. BD ( 1)Br 1 - F 2 / 74. BD*( 1)Br 1 - F 3 36.39 0.90 0.164 1. BD ( 1)Br 1 - F 2 / 75. BD*( 1)Br 1 - F 4 36.39 0.90 0.164 2. BD ( 1)Br 1 - F 3 / 38. RY*( 7)Br 1 0.96 1.63 0.036 2. BD ( 1)Br 1 - F 3 / 41. RY*( 10)Br 1 0.70 15.33 0.095 2. BD ( 1)Br 1 - F 3 / 73. BD*( 1)Br 1 - F 2 19.29 0.65 0.102 2. BD ( 1)Br 1 - F 3 / 74. BD*( 1)Br 1 - F 3 1.56 0.83 0.032 2. BD ( 1)Br 1 - F 3 / 75. BD*( 1)Br 1 - F 4 67.16 0.83 0.213 3. BD ( 1)Br 1 - F 4 / 38. RY*( 7)Br 1 0.96 1.63 0.036 3. BD ( 1)Br 1 - F 4 / 41. RY*( 10)Br 1 0.70 15.33 0.095 3. BD ( 1)Br 1 - F 4 / 73. BD*( 1)Br 1 - F 2 19.29 0.65 0.102 3. BD ( 1)Br 1 - F 4 / 74. BD*( 1)Br 1 - F 3 67.16 0.83 0.213 3. BD ( 1)Br 1 - F 4 / 75. BD*( 1)Br 1 - F 4 1.56 0.83 0.032 6. CR ( 3)Br 1 / 46. RY*( 4) F 2 0.55 18.72 0.091 10. CR ( 7)Br 1 / 55. RY*( 3) F 3 0.80 38.84 0.158 10. CR ( 7)Br 1 / 65. RY*( 3) F 4 0.80 38.84 0.158 12. CR ( 9)Br 1 / 43. RY*( 1) F 2 0.63 38.39 0.139 12. CR ( 9)Br 1 / 48. RY*( 6) F 2 0.67 38.26 0.143 19. CR ( 1) F 3 / 75. BD*( 1)Br 1 - F 4 2.35 24.70 0.224 20. CR ( 1) F 4 / 74. BD*( 1)Br 1 - F 3 2.35 24.70 0.224 21. LP ( 1)Br 1 / 73. BD*( 1)Br 1 - F 2 0.90 0.84 0.026 23. LP ( 1) F 2 / 74. BD*( 1)Br 1 - F 3 1.45 1.38 0.042 23. LP ( 1) F 2 / 75. BD*( 1)Br 1 - F 4 1.45 1.38 0.042 24. LP ( 2) F 2 / 35. RY*( 4)Br 1 3.18 0.85 0.046 25. LP ( 3) F 2 / 32. RY*( 1)Br 1 2.35 0.90 0.041 25. LP ( 3) F 2 / 74. BD*( 1)Br 1 - F 3 3.89 0.62 0.045 25. LP ( 3) F 2 / 75. BD*( 1)Br 1 - F 4 3.89 0.62 0.045 26. LP ( 1) F 3 / 36. RY*( 5)Br 1 1.04 1.61 0.037 26. LP ( 1) F 3 / 75. BD*( 1)Br 1 - F 4 8.25 1.27 0.095 27. LP ( 2) F 3 / 33. RY*( 2)Br 1 3.69 0.84 0.050 28. LP ( 3) F 3 / 32. RY*( 1)Br 1 3.64 0.88 0.051 28. LP ( 3) F 3 / 73. BD*( 1)Br 1 - F 2 7.09 0.43 0.050 28. LP ( 3) F 3 / 75. BD*( 1)Br 1 - F 4 4.61 0.60 0.048 29. LP ( 1) F 4 / 36. RY*( 5)Br 1 1.04 1.61 0.037 29. LP ( 1) F 4 / 74. BD*( 1)Br 1 - F 3 8.25 1.27 0.095 30. LP ( 2) F 4 / 33. RY*( 2)Br 1 3.69 0.84 0.050 31. LP ( 3) F 4 / 32. RY*( 1)Br 1 3.64 0.88 0.051 31. LP ( 3) F 4 / 73. BD*( 1)Br 1 - F 2 7.09 0.43 0.050 31. LP ( 3) F 4 / 74. BD*( 1)Br 1 - F 3 4.61 0.60 0.048 73. BD*( 1)Br 1 - F 2 / 34. RY*( 3)Br 1 4.65 0.37 0.127 73. BD*( 1)Br 1 - F 2 / 38. RY*( 7)Br 1 0.90 0.97 0.092 73. BD*( 1)Br 1 - F 2 / 74. BD*( 1)Br 1 - F 3 29.10 0.17 0.159 73. BD*( 1)Br 1 - F 2 / 75. BD*( 1)Br 1 - F 4 29.10 0.17 0.159 74. BD*( 1)Br 1 - F 3 / 36. RY*( 5)Br 1 0.76 0.34 0.051 74. BD*( 1)Br 1 - F 3 / 38. RY*( 7)Br 1 1.77 0.80 0.121 74. BD*( 1)Br 1 - F 3 / 41. RY*( 10)Br 1 0.97 14.51 0.383 74. BD*( 1)Br 1 - F 3 / 42. RY*( 11)Br 1 0.56 27.35 0.398 75. BD*( 1)Br 1 - F 4 / 36. RY*( 5)Br 1 0.76 0.34 0.051 75. BD*( 1)Br 1 - F 4 / 38. RY*( 7)Br 1 1.77 0.80 0.121 75. BD*( 1)Br 1 - F 4 / 41. RY*( 10)Br 1 0.97 14.51 0.383 75. BD*( 1)Br 1 - F 4 / 42. RY*( 11)Br 1 0.56 27.35 0.398 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Br) 1. BD ( 1)Br 1 - F 2 1.91465 -0.73069 74(g),75(g),73(g),41(g) 38(g),42(g),39(g) 2. BD ( 1)Br 1 - F 3 1.89140 -0.65702 75(g),73(g),74(g),38(g) 41(g) 3. BD ( 1)Br 1 - F 4 1.89140 -0.65702 74(g),73(g),75(g),38(g) 41(g) 4. CR ( 1)Br 1 2.00000 -473.60876 5. CR ( 2)Br 1 1.99999 -63.13441 6. CR ( 3)Br 1 1.99983 -17.08726 46(v) 7. CR ( 4)Br 1 2.00000 -26.89189 8. CR ( 5)Br 1 1.99999 -36.36455 9. CR ( 6)Br 1 1.99998 -26.90695 10. CR ( 7)Br 1 1.99993 -36.37682 55(v),65(v) 11. CR ( 8)Br 1 1.99998 -26.90747 12. CR ( 9)Br 1 1.99994 -36.37482 48(v),43(v) 13. CR ( 10)Br 1 2.00000 -2.81850 14. CR ( 11)Br 1 2.00000 -2.81627 15. CR ( 12)Br 1 2.00000 -2.83563 16. CR ( 13)Br 1 1.99993 -2.81764 17. CR ( 14)Br 1 1.99982 -2.82767 18. CR ( 1) F 2 1.99999 -24.59077 74(v),75(v) 19. CR ( 1) F 3 1.99999 -24.52592 75(v) 20. CR ( 1) F 4 1.99999 -24.52592 74(v) 21. LP ( 1)Br 1 1.99944 -0.84469 73(g) 22. LP ( 2)Br 1 1.99907 -0.39022 23. LP ( 1) F 2 1.99921 -1.21337 74(v),75(v) 24. LP ( 2) F 2 1.99402 -0.45525 35(v) 25. LP ( 3) F 2 1.96634 -0.45348 74(v),75(v),32(v) 26. LP ( 1) F 3 1.99854 -1.10247 75(v),36(v) 27. LP ( 2) F 3 1.99326 -0.40769 33(v) 28. LP ( 3) F 3 1.91930 -0.43436 73(v),75(v),32(v) 29. LP ( 1) F 4 1.99854 -1.10247 74(v),36(v) 30. LP ( 2) F 4 1.99326 -0.40769 33(v) 31. LP ( 3) F 4 1.91930 -0.43436 73(v),74(v),32(v) 32. RY*( 1)Br 1 0.01704 0.45016 33. RY*( 2)Br 1 0.01344 0.43583 34. RY*( 3)Br 1 0.00867 0.37156 35. RY*( 4)Br 1 0.00597 0.39142 36. RY*( 5)Br 1 0.00310 0.50650 37. RY*( 6)Br 1 0.00047 1.00878 38. RY*( 7)Br 1 0.00027 0.97090 39. RY*( 8)Br 1 0.00000 40.38771 40. RY*( 9)Br 1 0.00000 0.44750 41. RY*( 10)Br 1 0.00000 14.67483 42. RY*( 11)Br 1 0.00000 27.51753 43. RY*( 1) F 2 0.00047 2.01234 44. RY*( 2) F 2 0.00033 1.68313 45. RY*( 3) F 2 0.00015 1.64718 46. RY*( 4) F 2 0.00012 1.63755 47. RY*( 5) F 2 0.00006 1.54375 48. RY*( 6) F 2 0.00005 1.88277 49. RY*( 7) F 2 0.00000 3.73968 50. RY*( 8) F 2 0.00001 1.80225 51. RY*( 9) F 2 0.00001 1.70810 52. RY*( 10) F 2 0.00000 1.43182 53. RY*( 1) F 3 0.00042 1.93515 54. RY*( 2) F 3 0.00031 1.63380 55. RY*( 3) F 3 0.00016 2.46389 56. RY*( 4) F 3 0.00007 1.87215 57. RY*( 5) F 3 0.00004 1.37878 58. RY*( 6) F 3 0.00001 1.57267 59. RY*( 7) F 3 0.00000 1.83509 60. RY*( 8) F 3 0.00001 3.89901 61. RY*( 9) F 3 0.00000 1.43065 62. RY*( 10) F 3 0.00001 1.78189 63. RY*( 1) F 4 0.00042 1.93515 64. RY*( 2) F 4 0.00031 1.63380 65. RY*( 3) F 4 0.00016 2.46389 66. RY*( 4) F 4 0.00007 1.87215 67. RY*( 5) F 4 0.00004 1.37878 68. RY*( 6) F 4 0.00001 1.57267 69. RY*( 7) F 4 0.00000 1.83509 70. RY*( 8) F 4 0.00001 3.89901 71. RY*( 9) F 4 0.00000 1.43065 72. RY*( 10) F 4 0.00001 1.78189 73. BD*( 1)Br 1 - F 2 0.16375 -0.00310 74(g),75(g),34(g),38(g) 74. BD*( 1)Br 1 - F 3 0.15346 0.16915 75(g),73(g),38(g),41(g) 36(g),42(g) 75. BD*( 1)Br 1 - F 4 0.15346 0.16915 74(g),73(g),38(g),41(g) 36(g),42(g) ------------------------------- Total Lewis 61.47708 ( 99.1566%) Valence non-Lewis 0.47068 ( 0.7592%) Rydberg non-Lewis 0.05224 ( 0.0843%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.045610676 0.000000000 0.000000000 2 9 0.028930577 0.000000000 0.000000000 3 9 0.008340049 0.000000000 0.075240296 4 9 0.008340049 0.000000000 -0.075240296 ------------------------------------------------------------------- Cartesian Forces: Max 0.075240296 RMS 0.034615301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075240296 RMS 0.039763480 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30859 R2 0.00000 0.30859 R3 0.00000 0.00000 0.30859 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.01561 A4 0.00000 0.01561 D1 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.01117 0.09374 0.25000 0.30859 0.30859 Eigenvalues --- 0.30859 RFO step: Lambda=-3.87095666D-02 EMin= 1.11724878D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.10548056 RMS(Int)= 0.00347094 Iteration 2 RMS(Cart)= 0.00455371 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.17D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25033 0.02893 0.00000 0.06965 0.06965 3.31998 R2 3.25033 0.07524 0.00000 0.18114 0.18114 3.43147 R3 3.25033 0.07524 0.00000 0.18114 0.18114 3.43147 A1 1.57080 -0.00904 0.00000 -0.05704 -0.05704 1.51375 A2 1.57080 -0.00904 0.00000 -0.05704 -0.05704 1.51375 A3 3.14159 -0.01807 0.00000 -0.11409 -0.11409 3.02751 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.075240 0.000450 NO RMS Force 0.039763 0.000300 NO Maximum Displacement 0.175562 0.001800 NO RMS Displacement 0.106024 0.001200 NO Predicted change in Energy=-2.057696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.166719 0.875673 1.557210 2 9 0 1.923577 0.875673 1.557210 3 9 0 0.270244 0.875673 3.370113 4 9 0 0.270244 0.875673 -0.255693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.756858 0.000000 3 F 1.815857 2.453595 0.000000 4 F 1.815857 2.453595 3.625806 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.285083 2 9 0 0.000000 0.000000 -1.471774 3 9 0 0.000000 1.812903 0.181558 4 9 0 0.000000 -1.812903 0.181558 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3552671 4.0468848 2.9097439 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 75 basis functions, 167 primitive gaussians, 75 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 325.2357446511 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 75 RedAO= T EigKep= 1.49D-03 NBF= 35 7 13 20 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 35 7 13 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\db2716\1styearlab\DB2716_BrF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5185817. 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) = -2871.03970963 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.008825468 0.000000000 0.000000000 2 9 0.005488390 0.000000000 0.000000000 3 9 0.001668539 0.000000000 0.011304888 4 9 0.001668539 0.000000000 -0.011304888 ------------------------------------------------------------------- Cartesian Forces: Max 0.011304888 RMS 0.005546623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011381627 RMS 0.006097064 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.76D-02 DEPred=-2.06D-02 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.56D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30901 R2 0.00356 0.32457 R3 0.00356 0.01598 0.32457 A1 0.00628 0.01551 0.01551 0.24363 A2 0.00628 0.01551 0.01551 -0.00637 0.24363 A3 -0.01181 -0.03237 -0.03237 0.00343 0.00343 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.02449 A4 0.00000 0.01561 D1 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01088 0.09834 0.25000 0.30823 0.30859 Eigenvalues --- 0.34296 RFO step: Lambda=-1.49239166D-05 EMin= 1.08830334D-02 Quartic linear search produced a step of 0.24164. Iteration 1 RMS(Cart)= 0.02698125 RMS(Int)= 0.00030242 Iteration 2 RMS(Cart)= 0.00038447 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.99D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31998 0.00549 0.01683 0.00367 0.02050 3.34048 R2 3.43147 0.01138 0.04377 -0.00208 0.04169 3.47316 R3 3.43147 0.01138 0.04377 -0.00208 0.04169 3.47316 A1 1.51375 -0.00117 -0.01378 -0.00380 -0.01758 1.49617 A2 1.51375 -0.00117 -0.01378 -0.00380 -0.01758 1.49617 A3 3.02751 -0.00234 -0.02757 -0.00760 -0.03517 2.99234 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011382 0.000450 NO RMS Force 0.006097 0.000300 NO Maximum Displacement 0.037605 0.001800 NO RMS Displacement 0.027052 0.001200 NO Predicted change in Energy=-3.756770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.147253 0.875673 1.557210 2 9 0 1.914962 0.875673 1.557210 3 9 0 0.284285 0.875673 3.390013 4 9 0 0.284285 0.875673 -0.275593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.767708 0.000000 3 F 1.837919 2.453217 0.000000 4 F 1.837919 2.453217 3.665606 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.296386 2 9 0 0.000000 0.000000 -1.471322 3 9 0 0.000000 1.832803 0.159354 4 9 0 0.000000 -1.832803 0.159354 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3120485 3.9594831 2.8609670 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 75 basis functions, 167 primitive gaussians, 75 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 322.3265478436 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 75 RedAO= T EigKep= 1.49D-03 NBF= 35 7 13 20 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 35 7 13 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\db2716\1styearlab\DB2716_BrF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5185817. 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) = -2871.04026580 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.001495235 0.000000000 0.000000000 2 9 0.000012280 0.000000000 0.000000000 3 9 -0.000753757 0.000000000 0.000608395 4 9 -0.000753757 0.000000000 -0.000608395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495235 RMS 0.000585411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001845454 RMS 0.000845193 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.56D-04 DEPred=-3.76D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 8.4853D-01 2.2753D-01 Trust test= 1.48D+00 RLast= 7.58D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30443 R2 -0.01110 0.28290 R3 -0.01110 -0.02569 0.28290 A1 0.00912 0.02353 0.02353 0.24211 A2 0.00912 0.02353 0.02353 -0.00789 0.24211 A3 -0.01365 -0.03307 -0.03307 0.00343 0.00343 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.02911 A4 0.00000 0.01561 D1 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01080 0.10117 0.25000 0.25335 0.30859 Eigenvalues --- 0.30917 RFO step: Lambda=-5.25236576D-05 EMin= 1.07995429D-02 Quartic linear search produced a step of -0.04356. Iteration 1 RMS(Cart)= 0.01167736 RMS(Int)= 0.00007489 Iteration 2 RMS(Cart)= 0.00007520 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.78D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34048 0.00001 -0.00089 0.00138 0.00049 3.34097 R2 3.47316 0.00055 -0.00182 0.00459 0.00278 3.47594 R3 3.47316 0.00055 -0.00182 0.00459 0.00278 3.47594 A1 1.49617 0.00092 0.00077 0.00853 0.00930 1.50546 A2 1.49617 0.00092 0.00077 0.00853 0.00930 1.50546 A3 2.99234 0.00185 0.00153 0.01706 0.01859 3.01093 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001845 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.016379 0.001800 NO RMS Displacement 0.011684 0.001200 NO Predicted change in Energy=-2.710803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.155662 0.875673 1.557210 2 9 0 1.923629 0.875673 1.557210 3 9 0 0.275747 0.875673 3.392674 4 9 0 0.275747 0.875673 -0.278254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.767967 0.000000 3 F 1.839388 2.466666 0.000000 4 F 1.839388 2.466666 3.670927 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.291504 2 9 0 0.000000 0.000000 -1.476463 3 9 0 0.000000 1.835464 0.171419 4 9 0 0.000000 -1.835464 0.171419 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2673092 3.9480126 2.8515335 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 75 basis functions, 167 primitive gaussians, 75 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 321.9604116092 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 75 RedAO= T EigKep= 1.49D-03 NBF= 35 7 13 20 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 35 7 13 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\db2716\1styearlab\DB2716_BrF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=5185817. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2871.04029060 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000407877 0.000000000 0.000000000 2 9 -0.000559483 0.000000000 0.000000000 3 9 0.000075803 0.000000000 0.000073800 4 9 0.000075803 0.000000000 -0.000073800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559483 RMS 0.000204485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559483 RMS 0.000213827 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.48D-05 DEPred=-2.71D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 8.4853D-01 6.9335D-02 Trust test= 9.15D-01 RLast= 2.31D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31562 R2 -0.00179 0.27935 R3 -0.00179 -0.02924 0.27935 A1 0.01188 -0.00640 -0.00640 0.15773 A2 0.01188 -0.00640 -0.00640 -0.09227 0.15773 A3 0.01112 -0.00552 -0.00552 0.02291 0.02291 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.08653 A4 0.00000 0.01561 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Eigenvalues --- 0.01083 0.10709 0.25000 0.25117 0.30859 Eigenvalues --- 0.31754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.75936119D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92512 0.07488 Iteration 1 RMS(Cart)= 0.00113392 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34097 -0.00056 -0.00004 -0.00164 -0.00168 3.33929 R2 3.47594 0.00008 -0.00021 0.00045 0.00024 3.47618 R3 3.47594 0.00008 -0.00021 0.00045 0.00024 3.47618 A1 1.50546 -0.00008 -0.00070 0.00009 -0.00061 1.50485 A2 1.50546 -0.00008 -0.00070 0.00009 -0.00061 1.50485 A3 3.01093 -0.00016 -0.00139 0.00017 -0.00122 3.00971 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.002328 0.001800 NO RMS Displacement 0.001134 0.001200 YES Predicted change in Energy=-6.397588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.155320 0.875673 1.557210 2 9 0 1.922397 0.875673 1.557210 3 9 0 0.276534 0.875673 3.392729 4 9 0 0.276534 0.875673 -0.278309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.767077 0.000000 3 F 1.839517 2.465359 0.000000 4 F 1.839517 2.465359 3.671037 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.291702 2 9 0 0.000000 0.000000 -1.475375 3 9 0 0.000000 1.835519 0.170488 4 9 0 0.000000 -1.835519 0.170488 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2806755 3.9477755 2.8524397 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 75 basis functions, 167 primitive gaussians, 75 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 322.0132300188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 75 RedAO= T EigKep= 1.49D-03 NBF= 35 7 13 20 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 35 7 13 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\db2716\1styearlab\DB2716_BrF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=5185817. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2871.04029135 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000106461 0.000000000 0.000000000 2 9 -0.000116734 0.000000000 0.000000000 3 9 0.000005136 0.000000000 0.000027118 4 9 0.000005136 0.000000000 -0.000027118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116734 RMS 0.000046979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116734 RMS 0.000043614 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.52D-07 DEPred=-6.40D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.28D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25585 R2 0.01178 0.27650 R3 0.01178 -0.03209 0.27650 A1 0.00580 -0.00346 -0.00346 0.15670 A2 0.00580 -0.00346 -0.00346 -0.09330 0.15670 A3 0.00931 -0.00584 -0.00584 0.02293 0.02293 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.08992 A4 0.00000 0.01561 D1 0.00000 0.00000 0.00230 ITU= 0 1 1 1 0 Eigenvalues --- 0.01083 0.10951 0.23457 0.25000 0.26784 Eigenvalues --- 0.30859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.07227620D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29241 -0.27316 -0.01925 Iteration 1 RMS(Cart)= 0.00016439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.52D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33929 -0.00012 -0.00048 0.00001 -0.00048 3.33882 R2 3.47618 0.00003 0.00012 0.00001 0.00014 3.47632 R3 3.47618 0.00003 0.00012 0.00001 0.00014 3.47632 A1 1.50485 0.00000 0.00000 0.00000 0.00000 1.50485 A2 1.50485 0.00000 0.00000 0.00000 0.00000 1.50485 A3 3.00971 -0.00001 0.00000 -0.00001 0.00000 3.00970 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-3.104134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7671 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.8395 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8395 -DE/DX = 0.0 ! ! A1 A(2,1,3) 86.2218 -DE/DX = 0.0 ! ! A2 A(2,1,4) 86.2218 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 172.4436 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.155320 0.875673 1.557210 2 9 0 1.922397 0.875673 1.557210 3 9 0 0.276534 0.875673 3.392729 4 9 0 0.276534 0.875673 -0.278309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.767077 0.000000 3 F 1.839517 2.465359 0.000000 4 F 1.839517 2.465359 3.671037 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.291702 2 9 0 0.000000 0.000000 -1.475375 3 9 0 0.000000 1.835519 0.170488 4 9 0 0.000000 -1.835519 0.170488 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2806755 3.9477755 2.8524397 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.11361 -62.06620 -56.58844 -56.58770 -56.58078 Alpha occ. eigenvalues -- -24.75662 -24.68505 -24.68505 -8.77295 -6.72531 Alpha occ. eigenvalues -- -6.72376 -6.70309 -2.84610 -2.84529 -2.82885 Alpha occ. eigenvalues -- -2.82776 -2.82274 -1.24244 -1.15662 -1.15559 Alpha occ. eigenvalues -- -0.84472 -0.55661 -0.55306 -0.50264 -0.45795 Alpha occ. eigenvalues -- -0.42247 -0.40331 -0.40135 -0.38793 -0.36954 Alpha occ. eigenvalues -- -0.31623 Alpha virt. eigenvalues -- -0.14750 -0.05095 0.20775 0.37018 0.38328 Alpha virt. eigenvalues -- 0.38779 0.40072 0.44695 0.46738 0.53906 Alpha virt. eigenvalues -- 0.69840 1.09187 1.13016 1.13098 1.17209 Alpha virt. eigenvalues -- 1.20718 1.25211 1.25954 1.26074 1.34525 Alpha virt. eigenvalues -- 1.45879 1.54233 1.68166 1.72457 1.79043 Alpha virt. eigenvalues -- 1.79903 1.81110 1.81357 1.84822 1.85045 Alpha virt. eigenvalues -- 1.87241 1.90171 1.91716 1.92106 2.02001 Alpha virt. eigenvalues -- 2.04021 2.18587 2.35367 2.88369 3.79189 Alpha virt. eigenvalues -- 3.92177 4.02491 8.48889 73.36902 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -483.11361 -62.06620 -56.58844 -56.58770 -56.58078 1 1 Br 1S 0.99479 -0.42157 0.00000 -0.00094 0.00000 2 2S 0.03202 1.16635 0.00000 0.00312 0.00000 3 3S -0.04246 -0.27678 0.00000 -0.00214 0.00000 4 4S -0.04263 -0.39746 0.00000 -0.00046 0.00000 5 5S -0.02497 -0.21618 0.00000 -0.00048 0.00000 6 6S -0.01765 -0.15287 0.00000 -0.00516 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.97716 8 7PY 0.00000 0.00000 0.97687 0.00000 0.00000 9 7PZ -0.00002 -0.00229 0.00000 0.97690 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.06106 11 8PY 0.00000 0.00000 0.06204 0.00000 0.00000 12 8PZ 0.00002 -0.00003 0.00000 0.06195 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 -0.01785 14 9PY 0.00000 0.00000 -0.02092 0.00000 0.00000 15 9PZ -0.00008 -0.00060 0.00000 -0.02058 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00765 17 10PY 0.00000 0.00000 0.00696 0.00000 0.00000 18 10PZ 0.00012 0.00095 0.00000 0.00464 0.00000 19 11XX 0.04066 0.35772 0.00000 0.00197 0.00000 20 11YY 0.04058 0.35717 0.00000 0.00192 0.00000 21 11ZZ 0.04065 0.35775 0.00000 0.00141 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00011 24 11YZ 0.00000 0.00000 -0.00015 0.00000 0.00000 25 12XX 0.01015 0.08782 0.00000 0.00183 0.00000 26 12YY 0.01084 0.09387 0.00000 0.00249 0.00000 27 12ZZ 0.01016 0.08795 0.00000 0.00770 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 30 12YZ 0.00000 0.00000 0.00044 0.00000 0.00000 31 2 F 1S -0.00009 -0.00074 0.00000 0.00047 0.00000 32 2S -0.00053 -0.00444 0.00000 0.00388 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00006 34 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 35 2PZ -0.00012 -0.00098 0.00000 0.00131 0.00000 36 3S 0.00134 0.01133 0.00000 -0.00943 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00049 38 3PY 0.00000 0.00000 -0.00041 0.00000 0.00000 39 3PZ -0.00018 -0.00163 0.00000 -0.00701 0.00000 40 4XX -0.00040 -0.00336 0.00000 0.00346 0.00000 41 4YY -0.00042 -0.00354 0.00000 0.00344 0.00000 42 4ZZ -0.00026 -0.00226 0.00000 -0.00253 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 45 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 46 3 F 1S -0.00004 -0.00035 -0.00009 -0.00003 0.00000 47 2S -0.00023 -0.00190 -0.00135 -0.00001 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00007 49 2PY 0.00007 0.00061 0.00099 -0.00007 0.00000 50 2PZ 0.00000 -0.00002 -0.00002 0.00002 0.00000 51 3S 0.00055 0.00462 0.00137 0.00037 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00054 53 3PY 0.00050 0.00439 -0.00324 0.00045 0.00000 54 3PZ -0.00005 -0.00043 0.00006 -0.00020 0.00000 55 4XX -0.00016 -0.00130 -0.00154 -0.00001 0.00000 56 4YY -0.00035 -0.00301 0.00235 -0.00056 0.00000 57 4ZZ -0.00017 -0.00138 -0.00152 0.00002 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.00023 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00002 0.00020 -0.00024 -0.00038 0.00000 61 4 F 1S -0.00004 -0.00035 0.00009 -0.00003 0.00000 62 2S -0.00023 -0.00190 0.00135 -0.00001 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00007 64 2PY -0.00007 -0.00061 0.00099 0.00007 0.00000 65 2PZ 0.00000 -0.00002 0.00002 0.00002 0.00000 66 3S 0.00055 0.00462 -0.00137 0.00037 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.00054 68 3PY -0.00050 -0.00439 -0.00324 -0.00045 0.00000 69 3PZ -0.00005 -0.00043 -0.00006 -0.00020 0.00000 70 4XX -0.00016 -0.00130 0.00154 -0.00001 0.00000 71 4YY -0.00035 -0.00301 -0.00235 -0.00056 0.00000 72 4ZZ -0.00017 -0.00138 0.00152 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00023 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ -0.00002 -0.00020 -0.00024 0.00038 0.00000 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -24.75662 -24.68505 -24.68505 -8.77295 -6.72531 1 1 Br 1S 0.00000 0.00000 0.00000 0.16788 0.00000 2 2S -0.00002 0.00001 0.00000 -0.93978 0.00000 3 3S 0.00007 -0.00010 0.00000 0.86456 0.00000 4 4S 0.00010 0.00031 0.00000 1.24463 0.00000 5 5S 0.00073 0.00033 0.00000 0.31083 0.00000 6 6S -0.00217 -0.00210 0.00000 0.22024 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00005 0.00000 -0.43154 9 7PZ -0.00004 -0.00001 0.00000 0.00548 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.00014 0.00000 1.05900 12 8PZ 0.00014 0.00003 0.00000 -0.01343 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00023 0.00000 0.02842 15 9PZ -0.00023 -0.00008 0.00000 0.00049 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.00135 0.00000 -0.00634 18 10PZ 0.00049 0.00000 0.00000 -0.00074 0.00000 19 11XX -0.00006 0.00004 0.00000 -0.44069 0.00000 20 11YY -0.00005 -0.00009 0.00000 -0.43551 0.00000 21 11ZZ -0.00007 0.00005 0.00000 -0.43647 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00488 25 12XX 0.00049 0.00046 0.00000 -0.12552 0.00000 26 12YY 0.00045 0.00144 0.00000 -0.13459 0.00000 27 12ZZ 0.00068 0.00052 0.00000 -0.12618 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00001 0.00000 -0.00017 31 2 F 1S 0.99303 0.00004 0.00000 0.00089 0.00000 32 2S 0.01954 0.00018 0.00000 0.00559 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00004 0.00000 -0.00005 35 2PZ 0.00057 0.00004 0.00000 0.00132 0.00000 36 3S 0.01510 -0.00039 0.00000 -0.01388 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00005 0.00000 0.00033 39 3PZ -0.00003 -0.00013 0.00000 0.00288 0.00000 40 4XX -0.00801 0.00021 0.00000 0.00402 0.00000 41 4YY -0.00800 0.00007 0.00000 0.00424 0.00000 42 4ZZ -0.00810 0.00009 0.00000 0.00297 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00006 0.00000 -0.00032 46 3 F 1S 0.00000 0.70223 0.70211 0.00043 -0.00003 47 2S 0.00006 0.01416 0.01348 0.00238 0.00042 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00003 -0.00036 -0.00026 -0.00082 -0.00048 50 2PZ -0.00004 0.00003 0.00001 0.00003 0.00000 51 3S -0.00006 0.00958 0.01181 -0.00564 0.00043 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00005 0.00036 -0.00031 -0.00657 0.00193 54 3PZ 0.00009 -0.00005 0.00003 0.00059 -0.00005 55 4XX 0.00010 -0.00539 -0.00593 0.00146 0.00058 56 4YY 0.00001 -0.00563 -0.00589 0.00419 -0.00159 57 4ZZ 0.00002 -0.00539 -0.00593 0.00156 0.00057 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00006 0.00003 -0.00001 -0.00029 0.00015 61 4 F 1S 0.00000 0.70223 -0.70211 0.00043 0.00003 62 2S 0.00006 0.01416 -0.01348 0.00238 -0.00042 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00003 0.00036 -0.00026 0.00082 -0.00048 65 2PZ -0.00004 0.00003 -0.00001 0.00003 0.00000 66 3S -0.00006 0.00958 -0.01181 -0.00564 -0.00043 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00005 -0.00036 -0.00031 0.00657 0.00193 69 3PZ 0.00009 -0.00005 -0.00003 0.00059 0.00005 70 4XX 0.00010 -0.00539 0.00593 0.00146 -0.00058 71 4YY 0.00001 -0.00563 0.00589 0.00419 0.00159 72 4ZZ 0.00002 -0.00539 0.00593 0.00156 -0.00057 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00006 -0.00003 -0.00001 0.00029 0.00015 11 12 13 14 15 (A1)--O (B1)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -6.72376 -6.70309 -2.84610 -2.84529 -2.82885 1 1 Br 1S 0.00214 0.00000 -0.00004 0.00000 0.00000 2 2S -0.01263 0.00000 0.00024 0.00000 0.00000 3 3S 0.01336 0.00000 -0.00026 0.00000 0.00000 4 4S 0.01499 0.00000 -0.00034 0.00000 0.00000 5 5S 0.00335 0.00000 -0.00103 0.00000 0.00000 6 6S 0.00625 0.00000 0.00295 0.00000 0.00000 7 7PX 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0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 61 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4 F 1S 2.08707 62 2S -0.05189 0.55154 63 2PX 0.00000 0.00000 0.87797 64 2PY 0.00000 0.00000 0.00000 0.65931 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.83703 66 3S -0.04080 0.44401 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.31555 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.22023 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.29836 70 4XX -0.00040 0.00139 0.00000 0.00000 0.00000 71 4YY -0.00054 0.00780 0.00000 0.00000 0.00000 72 4ZZ -0.00041 0.00193 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.64564 67 3PX 0.00000 0.45486 68 3PY 0.00000 0.00000 0.29660 69 3PZ 0.00000 0.00000 0.00000 0.42654 70 4XX 0.00084 0.00000 0.00000 0.00000 0.00036 71 4YY 0.00677 0.00000 0.00000 0.00000 0.00025 72 4ZZ 0.00161 0.00000 0.00000 0.00000 0.00012 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00393 72 4ZZ 0.00024 0.00044 73 4XY 0.00000 0.00000 0.00079 74 4XZ 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 Gross orbital populations: 1 1 1 Br 1S 2.00266 2 2S 2.18475 3 3S 0.75001 4 4S 1.66296 5 5S 1.35318 6 6S 0.58838 7 7PX 1.99783 8 7PY 1.99592 9 7PZ 1.99603 10 8PX 1.99562 11 8PY 1.99025 12 8PZ 1.99041 13 9PX 1.23679 14 9PY 0.61073 15 9PZ 0.62472 16 10PX 0.77656 17 10PY 0.16802 18 10PZ 0.28420 19 11XX 1.05676 20 11YY 1.06382 21 11ZZ 1.05869 22 11XY 1.99204 23 11XZ 1.99186 24 11YZ 1.99189 25 12XX 0.08656 26 12YY 0.19600 27 12ZZ 0.13907 28 12XY 0.06491 29 12XZ 0.04090 30 12YZ 0.08679 31 2 F 1S 1.99341 32 2S 0.96586 33 2PX 1.21817 34 2PY 1.20034 35 2PZ 0.82955 36 3S 0.97882 37 3PX 0.74467 38 3PY 0.73639 39 3PZ 0.55069 40 4XX 0.00422 41 4YY 0.00467 42 4ZZ 0.04220 43 4XY 0.00006 44 4XZ 0.00369 45 4YZ 0.00287 46 3 F 1S 1.99337 47 2S 0.95073 48 2PX 1.19590 49 2PY 0.92301 50 2PZ 1.14508 51 3S 0.99984 52 3PX 0.76994 53 3PY 0.59656 54 3PZ 0.75347 55 4XX 0.00323 56 4YY 0.03208 57 4ZZ 0.00490 58 4XY 0.00257 59 4XZ 0.00004 60 4YZ 0.00232 61 4 F 1S 1.99337 62 2S 0.95073 63 2PX 1.19590 64 2PY 0.92301 65 2PZ 1.14508 66 3S 0.99984 67 3PX 0.76994 68 3PY 0.59656 69 3PZ 0.75347 70 4XX 0.00323 71 4YY 0.03208 72 4ZZ 0.00490 73 4XY 0.00257 74 4XZ 0.00004 75 4YZ 0.00232 Condensed to atoms (all electrons): 1 2 3 4 1 Br 33.581517 0.129747 0.133529 0.133529 2 F 0.129747 9.173334 -0.013743 -0.013743 3 F 0.133529 -0.013743 9.253065 0.000191 4 F 0.133529 -0.013743 0.000191 9.253065 Mulliken charges: 1 1 Br 1.021678 2 F -0.275594 3 F -0.373042 4 F -0.373042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.021678 2 F -0.275594 3 F -0.373042 4 F -0.373042 Electronic spatial extent (au): = 373.0865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3530 Tot= 1.3530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9317 YY= -38.3741 ZZ= -30.3058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2722 YY= -5.1702 ZZ= 2.8981 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.1547 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1319 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6737 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.5846 YYYY= -237.7011 ZZZZ= -89.2844 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.2619 XXZZ= -19.5689 YYZZ= -51.5046 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.220132300188D+02 E-N=-7.488011306788D+03 KE= 2.853311871309D+03 Symmetry A1 KE= 2.026018725259D+03 Symmetry A2 KE= 4.907893427569D+01 Symmetry B1 KE= 3.481356639395D+02 Symmetry B2 KE= 4.300785478344D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -483.113613 583.651925 2 (A1)--O -62.066203 119.581672 3 (B2)--O -56.588438 117.102146 4 (A1)--O -56.587699 117.107244 5 (B1)--O -56.580784 117.154428 6 (A1)--O -24.756623 37.085375 7 (A1)--O -24.685047 37.087393 8 (B2)--O -24.685045 37.082833 9 (A1)--O -8.772950 27.627484 10 (B2)--O -6.725313 26.129324 11 (A1)--O -6.723763 26.130207 12 (B1)--O -6.703094 26.161081 13 (A1)--O -2.846101 21.401001 14 (B2)--O -2.845286 21.409976 15 (A2)--O -2.828854 21.416484 16 (B1)--O -2.827757 21.415735 17 (A1)--O -2.822740 21.413446 18 (A1)--O -1.242444 3.688213 19 (A1)--O -1.156621 3.888371 20 (B2)--O -1.155587 3.792601 21 (A1)--O -0.844718 4.483880 22 (A1)--O -0.556608 3.119741 23 (B2)--O -0.553057 3.085275 24 (B1)--O -0.502639 2.712059 25 (B2)--O -0.457946 3.108878 26 (B1)--O -0.422466 3.153008 27 (A1)--O -0.403309 3.184543 28 (A2)--O -0.401352 3.122984 29 (B2)--O -0.387930 3.328241 30 (A1)--O -0.369544 3.558867 31 (B1)--O -0.316229 3.471520 32 (A1)--V -0.147503 3.922616 33 (B2)--V -0.050948 4.310016 34 (A1)--V 0.207754 1.542529 35 (B1)--V 0.370184 2.343550 36 (B2)--V 0.383282 2.607548 37 (A1)--V 0.387791 3.099964 38 (A2)--V 0.400720 2.463756 39 (B1)--V 0.446948 3.119115 40 (B2)--V 0.467381 2.721754 41 (A1)--V 0.539057 2.549611 42 (A1)--V 0.698404 3.389284 43 (A1)--V 1.091871 3.733082 44 (A1)--V 1.130161 3.966152 45 (B2)--V 1.130980 4.073145 46 (B2)--V 1.172087 3.937800 47 (B1)--V 1.207178 4.582581 48 (B1)--V 1.252114 4.557512 49 (A1)--V 1.259542 4.545211 50 (A2)--V 1.260741 4.497680 51 (B2)--V 1.345249 4.534314 52 (A1)--V 1.458790 6.191305 53 (A1)--V 1.542332 3.454562 54 (A1)--V 1.681660 3.346678 55 (B2)--V 1.724571 3.810312 56 (A1)--V 1.790432 2.915917 57 (A2)--V 1.799027 2.801134 58 (B1)--V 1.811102 2.854818 59 (B2)--V 1.813572 2.826615 60 (A2)--V 1.848221 2.807653 61 (B1)--V 1.850448 2.830952 62 (A1)--V 1.872410 2.914827 63 (A1)--V 1.901706 3.134175 64 (B2)--V 1.917158 3.119553 65 (B1)--V 1.921055 3.109742 66 (A2)--V 2.020012 3.247170 67 (B2)--V 2.040206 3.644401 68 (B2)--V 2.185872 4.526145 69 (A1)--V 2.353672 5.139633 70 (A1)--V 2.883689 5.589720 71 (A1)--V 3.791891 10.850318 72 (A1)--V 3.921767 11.481180 73 (B2)--V 4.024915 11.744047 74 (A1)--V 8.488893 33.344651 75 (A1)--V 73.369024 338.736769 Total kinetic energy from orbitals= 2.853311871309D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BrF3 optimisation Storage needed: 17439 in NPA, 22771 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 1S) 2.00000 -474.01294 2 Br 1 S Cor( 2S) 2.00000 -60.00427 3 Br 1 S Cor( 3S) 1.99989 -19.86718 4 Br 1 S Val( 4S) 1.91187 -0.88441 5 Br 1 S Ryd( 5S) 0.01044 0.37479 6 Br 1 S Ryd( 6S) 0.00001 15.53836 7 Br 1 S Ryd( 7S) 0.00001 33.67258 8 Br 1 S Ryd( 8S) 0.00000 33.82616 9 Br 1 px Cor( 3p) 2.00000 -23.27211 10 Br 1 px Cor( 2p) 2.00000 -40.00967 11 Br 1 px Val( 4p) 1.99734 -0.40008 12 Br 1 px Ryd( 5p) 0.00219 0.43712 13 Br 1 py Cor( 3p) 1.99999 -23.28926 14 Br 1 py Cor( 2p) 1.99995 -40.01904 15 Br 1 py Val( 4p) 0.75046 -0.29545 16 Br 1 py Ryd( 5p) 0.00526 0.52996 17 Br 1 pz Cor( 3p) 1.99999 -23.28848 18 Br 1 pz Cor( 2p) 1.99996 -40.01842 19 Br 1 pz Val( 4p) 0.86262 -0.34327 20 Br 1 pz Ryd( 5p) 0.00585 0.46082 21 Br 1 dxy Cor( 3d) 2.00000 -2.82875 22 Br 1 dxy Ryd( 4d) 0.01129 0.40809 23 Br 1 dxz Cor( 3d) 2.00000 -2.82777 24 Br 1 dxz Ryd( 4d) 0.00549 0.38456 25 Br 1 dyz Cor( 3d) 1.99999 -2.84516 26 Br 1 dyz Ryd( 4d) 0.01469 0.42421 27 Br 1 dx2y2 Cor( 3d) 1.99996 -2.82814 28 Br 1 dx2y2 Ryd( 4d) 0.01141 0.61064 29 Br 1 dz2 Cor( 3d) 1.99985 -2.83843 30 Br 1 dz2 Ryd( 4d) 0.00655 0.60910 31 F 2 S Cor( 1S) 1.99999 -24.59667 32 F 2 S Val( 2S) 1.95588 -1.31088 33 F 2 S Ryd( 3S) 0.00017 2.01294 34 F 2 S Ryd( 4S) 0.00004 3.24697 35 F 2 px Val( 2p) 1.99347 -0.45060 36 F 2 px Ryd( 3p) 0.00005 1.22988 37 F 2 py Val( 2p) 1.96780 -0.44828 38 F 2 py Ryd( 3p) 0.00021 1.26346 39 F 2 pz Val( 2p) 1.46606 -0.45653 40 F 2 pz Ryd( 3p) 0.00026 1.63647 41 F 2 dxy Ryd( 3d) 0.00001 1.80587 42 F 2 dxz Ryd( 3d) 0.00129 1.86842 43 F 2 dyz Ryd( 3d) 0.00133 1.90058 44 F 2 dx2y2 Ryd( 3d) 0.00003 1.81535 45 F 2 dz2 Ryd( 3d) 0.00265 2.09095 46 F 3 S Cor( 1S) 1.99999 -24.53687 47 F 3 S Val( 2S) 1.96332 -1.24336 48 F 3 S Ryd( 3S) 0.00015 1.79499 49 F 3 S Ryd( 4S) 0.00002 3.47312 50 F 3 px Val( 2p) 1.99350 -0.39148 51 F 3 px Ryd( 3p) 0.00004 1.26009 52 F 3 py Val( 2p) 1.61491 -0.39637 53 F 3 py Ryd( 3p) 0.00014 1.76166 54 F 3 pz Val( 2p) 1.93207 -0.39022 55 F 3 pz Ryd( 3p) 0.00005 1.27520 56 F 3 dxy Ryd( 3d) 0.00089 1.91043 57 F 3 dxz Ryd( 3d) 0.00001 1.85077 58 F 3 dyz Ryd( 3d) 0.00095 1.92871 59 F 3 dx2y2 Ryd( 3d) 0.00134 2.08591 60 F 3 dz2 Ryd( 3d) 0.00047 1.92950 61 F 4 S Cor( 1S) 1.99999 -24.53687 62 F 4 S Val( 2S) 1.96332 -1.24336 63 F 4 S Ryd( 3S) 0.00015 1.79499 64 F 4 S Ryd( 4S) 0.00002 3.47312 65 F 4 px Val( 2p) 1.99350 -0.39148 66 F 4 px Ryd( 3p) 0.00004 1.26009 67 F 4 py Val( 2p) 1.61491 -0.39637 68 F 4 py Ryd( 3p) 0.00014 1.76166 69 F 4 pz Val( 2p) 1.93207 -0.39022 70 F 4 pz Ryd( 3p) 0.00005 1.27520 71 F 4 dxy Ryd( 3d) 0.00089 1.91043 72 F 4 dxz Ryd( 3d) 0.00001 1.85077 73 F 4 dyz Ryd( 3d) 0.00095 1.92871 74 F 4 dx2y2 Ryd( 3d) 0.00134 2.08591 75 F 4 dz2 Ryd( 3d) 0.00047 1.92950 WARNING: Population inversion found on atom Br 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 1.40495 27.99957 5.52229 0.07318 33.59505 F 2 -0.38924 1.99999 7.38322 0.00604 9.38924 F 3 -0.50786 1.99999 7.50380 0.00407 9.50786 F 4 -0.50786 1.99999 7.50380 0.00407 9.50786 ======================================================================= * Total * 0.00000 33.99955 27.91310 0.08736 62.00000 Natural Population -------------------------------------------------------- Core 33.99955 ( 99.9987% of 34) Valence 27.91310 ( 99.6896% of 28) Natural Minimal Basis 61.91264 ( 99.8591% of 62) Natural Rydberg Basis 0.08736 ( 0.1409% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.91)4p( 3.61)5S( 0.01)4d( 0.05)5p( 0.01) F 2 [core]2S( 1.96)2p( 5.43)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.54) F 4 [core]2S( 1.96)2p( 5.54) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 61.44401 0.55599 17 3 0 11 2 3 0.11 2(2) 1.90 61.44401 0.55599 17 3 0 11 2 3 0.11 3(1) 1.80 61.44401 0.55599 17 3 0 11 0 3 0.11 4(2) 1.80 61.44401 0.55599 17 3 0 11 0 3 0.11 5(1) 1.70 61.44401 0.55599 17 3 0 11 0 3 0.11 6(2) 1.70 61.44401 0.55599 17 3 0 11 0 3 0.11 7(1) 1.60 61.44401 0.55599 17 3 0 11 0 3 0.11 8(2) 1.60 61.44401 0.55599 17 3 0 11 0 3 0.11 9(1) 1.50 60.97546 1.02454 17 1 0 13 0 2 0.63 10(2) 1.50 60.97546 1.02454 17 1 0 13 0 2 0.63 11(1) 1.90 61.44401 0.55599 17 3 0 11 2 3 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 33.99955 ( 99.999% of 34) Valence Lewis 27.44446 ( 98.016% of 28) ================== ============================ Total Lewis 61.44401 ( 99.103% of 62) ----------------------------------------------------- Valence non-Lewis 0.51319 ( 0.828% of 62) Rydberg non-Lewis 0.04280 ( 0.069% of 62) ================== ============================ Total non-Lewis 0.55599 ( 0.897% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90265) BD ( 1)Br 1 - F 2 ( 27.34%) 0.5229*Br 1 s( 5.69%)p14.12( 80.38%)d 2.45( 13.93%) 0.0000 0.0000 0.0000 0.2282 0.0690 -0.0054 0.0084 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8770 -0.1863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2572 0.0000 0.2704 ( 72.66%) 0.8524* F 2 s( 7.49%)p12.32( 92.32%)d 0.02( 0.18%) 0.0000 0.2738 -0.0006 0.0018 0.0000 0.0000 0.0000 0.0000 0.9608 0.0067 0.0000 0.0000 0.0000 0.0002 0.0426 2. (1.86456) BD ( 1)Br 1 - F 3 ( 16.77%) 0.4095*Br 1 s( 7.58%)p 8.06( 61.07%)d 4.14( 31.35%) 0.0000 0.0000 0.0000 -0.0962 0.2576 -0.0076 0.0098 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7050 -0.0519 0.0000 0.0000 0.2724 -0.1917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 0.4336 0.0000 0.3539 ( 83.23%) 0.9123* F 3 s( 8.24%)p11.13( 91.65%)d 0.01( 0.11%) 0.0000 -0.2870 -0.0004 0.0018 0.0000 0.0000 0.9570 0.0029 0.0257 -0.0009 0.0000 0.0000 0.0004 0.0291 0.0167 3. (1.86456) BD ( 1)Br 1 - F 4 ( 16.77%) 0.4095*Br 1 s( 7.58%)p 8.06( 61.07%)d 4.14( 31.35%) 0.0000 0.0000 0.0000 0.0962 -0.2576 0.0076 -0.0098 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7050 -0.0519 0.0000 0.0000 -0.2724 0.1917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 -0.4336 0.0000 -0.3539 ( 83.23%) 0.9123* F 4 s( 8.24%)p11.13( 91.65%)d 0.01( 0.11%) 0.0000 0.2870 0.0004 -0.0018 0.0000 0.0000 0.9570 0.0029 -0.0257 0.0009 0.0000 0.0000 0.0004 -0.0291 -0.0167 4. (2.00000) CR ( 1)Br 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 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 ( 2)Br 1 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 6. (1.99989) CR ( 3)Br 1 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 7. (2.00000) CR ( 4)Br 1 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 8. (2.00000) CR ( 5)Br 1 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 9. (1.99999) CR ( 6)Br 1 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 10. (1.99995) CR ( 7)Br 1 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 11. (1.99999) CR ( 8)Br 1 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 12. (1.99996) CR ( 9)Br 1 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 13. (2.00000) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14. (2.00000) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15. (1.99999) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16. (1.99996) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17. (1.99985) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18. (1.99999) 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 19. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR ( 1) F 4 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 21. (1.99969) LP ( 1)Br 1 s( 92.85%)p 0.08( 7.07%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.9635 0.0097 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2656 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0253 0.0000 0.0120 22. (1.99935) LP ( 2)Br 1 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 0.9995 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99930) LP ( 1) F 2 s( 92.49%)p 0.08( 7.51%)d 0.00( 0.00%) 0.0000 0.9617 -0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.2741 0.0024 0.0000 0.0000 0.0000 -0.0001 0.0021 24. (1.99453) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0230 0.0000 0.0000 0.0000 25. (1.96903) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0248 0.0000 0.0000 26. (1.99925) LP ( 1) F 3 s( 89.81%)p 0.11( 10.19%)d 0.00( 0.00%) 0.0000 0.9477 0.0000 0.0004 0.0000 0.0000 0.2879 -0.0032 -0.1378 0.0004 0.0000 0.0000 0.0029 -0.0009 0.0000 27. (1.99424) LP ( 2) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0015 0.0000 0.0000 0.0000 28. (1.93190) LP ( 3) F 3 s( 1.94%)p50.47( 98.01%)d 0.02( 0.04%) 0.0000 0.1394 -0.0001 -0.0002 0.0000 0.0000 0.0152 0.0002 0.9899 -0.0004 0.0000 0.0000 -0.0210 -0.0007 0.0023 29. (1.99925) LP ( 1) F 4 s( 89.81%)p 0.11( 10.19%)d 0.00( 0.00%) 0.0000 0.9477 0.0000 0.0004 0.0000 0.0000 -0.2879 0.0032 -0.1378 0.0004 0.0000 0.0000 -0.0029 -0.0009 0.0000 30. (1.99424) LP ( 2) F 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0192 0.0015 0.0000 0.0000 0.0000 31. (1.93190) LP ( 3) F 4 s( 1.94%)p50.47( 98.01%)d 0.02( 0.04%) 0.0000 0.1394 -0.0001 -0.0002 0.0000 0.0000 -0.0152 -0.0002 0.9899 -0.0004 0.0000 0.0000 0.0210 -0.0007 0.0023 32. (0.01455) RY*( 1)Br 1 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 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 0.0256 -0.0655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0000 0.0000 0.0000 0.0000 33. (0.01129) RY*( 2)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 34. (0.00624) RY*( 3)Br 1 s( 19.64%)p 3.10( 60.93%)d 0.99( 19.43%) 0.0000 0.0000 0.0000 0.0274 0.4414 0.0232 -0.0167 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0973 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3580 0.0000 -0.2572 35. (0.00550) RY*( 4)Br 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00193) RY*( 5)Br 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 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 -0.0719 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0672 0.0000 0.0000 0.0000 0.0000 37. (0.00044) RY*( 6)Br 1 s( 19.97%)p 0.28( 5.50%)d 3.73( 74.53%) 0.0000 0.0000 0.0000 0.0119 0.4345 0.1030 0.0091 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.2341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6265 0.0000 0.5939 38. (0.00018) RY*( 7)Br 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0317 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (0.00013) RY*( 8)Br 1 s( 47.54%)p 0.50( 23.84%)d 0.60( 28.62%) 0.0000 0.0000 0.0000 0.0100 0.6789 0.1182 0.0213 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 -0.4859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1704 0.0000 -0.5071 40. (0.00000) RY*( 9)Br 1 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.01%) 41. (0.00000) RY*(10)Br 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 42. (0.00000) RY*(11)Br 1 s( 99.23%)p 0.00( 0.02%)d 0.01( 0.74%) 43. (0.00032) RY*( 1) F 2 s( 46.93%)p 1.02( 47.87%)d 0.11( 5.20%) 0.0000 -0.0045 0.6755 -0.1137 0.0000 0.0000 0.0000 0.0000 -0.0090 0.6918 0.0000 0.0000 0.0000 0.1821 0.1372 44. (0.00028) RY*( 2) F 2 s( 0.00%)p 1.00( 16.65%)d 5.01( 83.35%) 0.0000 0.0000 0.0000 0.0000 -0.0215 -0.4074 0.0000 0.0000 0.0000 0.0000 0.0000 0.9130 0.0000 0.0000 0.0000 45. (0.00023) RY*( 3) F 2 s( 0.00%)p 1.00( 74.84%)d 0.34( 25.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.8650 0.0000 0.0000 0.0000 0.0000 0.5016 0.0000 0.0000 46. (0.00008) RY*( 4) F 2 s( 51.39%)p 0.54( 27.98%)d 0.40( 20.62%) 47. (0.00009) RY*( 5) F 2 s( 0.00%)p 1.00( 25.22%)d 2.96( 74.78%) 48. (0.00004) RY*( 6) F 2 s( 5.67%)p 0.18( 1.00%)d16.47( 93.34%) 49. (0.00000) RY*( 7) F 2 s( 73.13%)p 0.24( 17.34%)d 0.13( 9.54%) 50. (0.00001) RY*( 8) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00001) RY*( 9) F 2 s( 22.91%)p 0.26( 5.97%)d 3.11( 71.12%) 52. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 83.41%)d 0.20( 16.59%) 53. (0.00026) RY*( 1) F 3 s( 54.86%)p 0.57( 31.45%)d 0.25( 13.69%) 0.0000 -0.0003 0.7394 0.0433 0.0000 0.0000 -0.0040 -0.5046 0.0074 0.2447 0.0000 0.0000 0.3274 0.1715 0.0167 54. (0.00019) RY*( 2) F 3 s( 0.00%)p 1.00( 22.25%)d 3.49( 77.75%) 0.0000 0.0000 0.0000 0.0000 0.0171 0.4714 0.0000 0.0000 0.0000 0.0000 0.8760 -0.1003 0.0000 0.0000 0.0000 55. (0.00018) RY*( 3) F 3 s( 3.13%)p 9.02( 28.21%)d21.94( 68.66%) 0.0000 -0.0094 -0.1044 0.1425 0.0000 0.0000 0.0248 -0.4243 -0.0055 0.3186 0.0000 0.0000 -0.3444 -0.5842 -0.4761 56. (0.00005) RY*( 4) F 3 s( 3.03%)p 4.13( 12.49%)d27.90( 84.48%) 57. (0.00002) RY*( 5) F 3 s( 4.86%)p13.24( 64.35%)d 6.34( 30.79%) 58. (0.00002) RY*( 6) F 3 s( 54.50%)p 0.50( 27.30%)d 0.33( 18.20%) 59. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 60. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 77.56%)d 0.29( 22.44%) 61. (0.00000) RY*( 9) F 3 s( 79.57%)p 0.22( 17.18%)d 0.04( 3.25%) 62. (0.00000) RY*(10) F 3 s( 0.07%)p99.99( 19.16%)d99.99( 80.77%) 63. (0.00026) RY*( 1) F 4 s( 54.86%)p 0.57( 31.45%)d 0.25( 13.69%) 0.0000 -0.0003 0.7394 0.0433 0.0000 0.0000 0.0040 0.5046 0.0074 0.2447 0.0000 0.0000 -0.3274 0.1715 0.0167 64. (0.00019) RY*( 2) F 4 s( 0.00%)p 1.00( 22.25%)d 3.49( 77.75%) 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.4714 0.0000 0.0000 0.0000 0.0000 0.8760 0.1003 0.0000 0.0000 0.0000 65. (0.00018) RY*( 3) F 4 s( 3.13%)p 9.02( 28.21%)d21.94( 68.66%) 0.0000 -0.0094 -0.1044 0.1425 0.0000 0.0000 -0.0248 0.4243 -0.0055 0.3186 0.0000 0.0000 0.3444 -0.5842 -0.4761 66. (0.00005) RY*( 4) F 4 s( 3.03%)p 4.13( 12.49%)d27.90( 84.48%) 67. (0.00002) RY*( 5) F 4 s( 4.86%)p13.24( 64.35%)d 6.34( 30.79%) 68. (0.00002) RY*( 6) F 4 s( 54.50%)p 0.50( 27.30%)d 0.33( 18.20%) 69. (0.00000) RY*( 7) F 4 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 70. (0.00000) RY*( 8) F 4 s( 0.00%)p 1.00( 77.56%)d 0.29( 22.44%) 71. (0.00000) RY*( 9) F 4 s( 79.57%)p 0.22( 17.18%)d 0.04( 3.25%) 72. (0.00000) RY*(10) F 4 s( 0.07%)p99.99( 19.16%)d99.99( 80.77%) 73. (0.15660) BD*( 1)Br 1 - F 2 ( 72.66%) 0.8524*Br 1 s( 5.69%)p14.12( 80.38%)d 2.45( 13.93%) 0.0000 0.0000 0.0000 0.2282 0.0690 -0.0054 0.0084 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8770 -0.1863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2572 0.0000 0.2704 ( 27.34%) -0.5229* F 2 s( 7.49%)p12.32( 92.32%)d 0.02( 0.18%) 0.0000 0.2738 -0.0006 0.0018 0.0000 0.0000 0.0000 0.0000 0.9608 0.0067 0.0000 0.0000 0.0000 0.0002 0.0426 74. (0.17829) BD*( 1)Br 1 - F 3 ( 83.23%) 0.9123*Br 1 s( 7.58%)p 8.06( 61.07%)d 4.14( 31.35%) 0.0000 0.0000 0.0000 -0.0962 0.2576 -0.0076 0.0098 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7050 -0.0519 0.0000 0.0000 0.2724 -0.1917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 0.4336 0.0000 0.3539 ( 16.77%) -0.4095* F 3 s( 8.24%)p11.13( 91.65%)d 0.01( 0.11%) 0.0000 -0.2870 -0.0004 0.0018 0.0000 0.0000 0.9570 0.0029 0.0257 -0.0009 0.0000 0.0000 0.0004 0.0291 0.0167 75. (0.17829) BD*( 1)Br 1 - F 4 ( 83.23%) 0.9123*Br 1 s( 7.58%)p 8.06( 61.07%)d 4.14( 31.35%) 0.0000 0.0000 0.0000 0.0962 -0.2576 0.0076 -0.0098 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7050 -0.0519 0.0000 0.0000 -0.2724 0.1917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 -0.4336 0.0000 -0.3539 ( 16.77%) -0.4095* F 4 s( 8.24%)p11.13( 91.65%)d 0.01( 0.11%) 0.0000 0.2870 0.0004 -0.0018 0.0000 0.0000 0.9570 0.0029 -0.0257 0.0009 0.0000 0.0000 0.0004 -0.0291 -0.0167 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1)Br 1 - F 3 93.8 90.0 83.9 270.0 177.7 91.5 270.0 5.3 3. BD ( 1)Br 1 - F 4 93.8 270.0 83.9 90.0 177.7 91.5 90.0 5.3 22. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 27. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 3) F 3 -- -- 0.9 90.0 -- -- -- -- 30. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 4 -- -- 0.9 270.0 -- -- -- -- 74. BD*( 1)Br 1 - F 3 93.8 90.0 83.9 270.0 177.7 91.5 270.0 5.3 75. BD*( 1)Br 1 - F 4 93.8 270.0 83.9 90.0 177.7 91.5 90.0 5.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Br 1 - F 2 / 39. RY*( 8)Br 1 0.64 1.74 0.031 1. BD ( 1)Br 1 - F 2 / 42. RY*( 11)Br 1 0.52 15.53 0.082 1. BD ( 1)Br 1 - F 2 / 73. BD*( 1)Br 1 - F 2 2.82 0.66 0.039 1. BD ( 1)Br 1 - F 2 / 74. BD*( 1)Br 1 - F 3 40.39 0.79 0.163 1. BD ( 1)Br 1 - F 2 / 75. BD*( 1)Br 1 - F 4 40.39 0.79 0.163 2. BD ( 1)Br 1 - F 3 / 39. RY*( 8)Br 1 0.89 1.62 0.035 2. BD ( 1)Br 1 - F 3 / 73. BD*( 1)Br 1 - F 2 26.77 0.54 0.107 2. BD ( 1)Br 1 - F 3 / 74. BD*( 1)Br 1 - F 3 3.91 0.66 0.046 2. BD ( 1)Br 1 - F 3 / 75. BD*( 1)Br 1 - F 4 71.97 0.66 0.197 3. BD ( 1)Br 1 - F 4 / 39. RY*( 8)Br 1 0.89 1.62 0.035 3. BD ( 1)Br 1 - F 4 / 73. BD*( 1)Br 1 - F 2 26.77 0.54 0.107 3. BD ( 1)Br 1 - F 4 / 74. BD*( 1)Br 1 - F 3 71.97 0.66 0.197 3. BD ( 1)Br 1 - F 4 / 75. BD*( 1)Br 1 - F 4 3.91 0.66 0.046 12. CR ( 9)Br 1 / 43. RY*( 1) F 2 0.51 42.02 0.131 12. CR ( 9)Br 1 / 48. RY*( 6) F 2 0.60 42.07 0.142 19. CR ( 1) F 3 / 75. BD*( 1)Br 1 - F 4 1.49 24.64 0.179 20. CR ( 1) F 4 / 74. BD*( 1)Br 1 - F 3 1.49 24.64 0.179 21. LP ( 1)Br 1 / 73. BD*( 1)Br 1 - F 2 1.01 0.84 0.027 23. LP ( 1) F 2 / 74. BD*( 1)Br 1 - F 3 1.52 1.34 0.042 23. LP ( 1) F 2 / 75. BD*( 1)Br 1 - F 4 1.52 1.34 0.042 24. LP ( 2) F 2 / 35. RY*( 4)Br 1 2.87 0.83 0.044 25. LP ( 3) F 2 / 32. RY*( 1)Br 1 2.21 0.87 0.039 25. LP ( 3) F 2 / 74. BD*( 1)Br 1 - F 3 2.98 0.55 0.038 25. LP ( 3) F 2 / 75. BD*( 1)Br 1 - F 4 2.98 0.55 0.038 26. LP ( 1) F 3 / 36. RY*( 5)Br 1 0.64 1.68 0.029 26. LP ( 1) F 3 / 75. BD*( 1)Br 1 - F 4 5.95 1.25 0.081 27. LP ( 2) F 3 / 33. RY*( 2)Br 1 2.90 0.80 0.043 28. LP ( 3) F 3 / 32. RY*( 1)Br 1 2.68 0.83 0.043 28. LP ( 3) F 3 / 73. BD*( 1)Br 1 - F 2 4.50 0.38 0.038 28. LP ( 3) F 3 / 75. BD*( 1)Br 1 - F 4 2.80 0.51 0.035 29. LP ( 1) F 4 / 36. RY*( 5)Br 1 0.64 1.68 0.029 29. LP ( 1) F 4 / 74. BD*( 1)Br 1 - F 3 5.95 1.25 0.081 30. LP ( 2) F 4 / 33. RY*( 2)Br 1 2.90 0.80 0.043 31. LP ( 3) F 4 / 32. RY*( 1)Br 1 2.68 0.83 0.043 31. LP ( 3) F 4 / 73. BD*( 1)Br 1 - F 2 4.50 0.38 0.038 31. LP ( 3) F 4 / 74. BD*( 1)Br 1 - F 3 2.80 0.51 0.035 73. BD*( 1)Br 1 - F 2 / 34. RY*( 3)Br 1 1.81 0.40 0.085 73. BD*( 1)Br 1 - F 2 / 39. RY*( 8)Br 1 0.72 1.08 0.089 73. BD*( 1)Br 1 - F 2 / 74. BD*( 1)Br 1 - F 3 45.18 0.13 0.166 73. BD*( 1)Br 1 - F 2 / 75. BD*( 1)Br 1 - F 4 45.18 0.13 0.166 74. BD*( 1)Br 1 - F 3 / 39. RY*( 8)Br 1 1.14 0.95 0.098 75. BD*( 1)Br 1 - F 4 / 39. RY*( 8)Br 1 1.14 0.95 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Br) 1. BD ( 1)Br 1 - F 2 1.90265 -0.68524 74(g),75(g),73(g),39(g) 42(g) 2. BD ( 1)Br 1 - F 3 1.86456 -0.55823 75(g),73(g),74(g),39(g) 3. BD ( 1)Br 1 - F 4 1.86456 -0.55823 74(g),73(g),75(g),39(g) 4. CR ( 1)Br 1 2.00000 -474.01294 5. CR ( 2)Br 1 2.00000 -60.00427 6. CR ( 3)Br 1 1.99989 -19.86717 7. CR ( 4)Br 1 2.00000 -23.27211 8. CR ( 5)Br 1 2.00000 -40.00967 9. CR ( 6)Br 1 1.99999 -23.28926 10. CR ( 7)Br 1 1.99995 -40.01904 11. CR ( 8)Br 1 1.99999 -23.28847 12. CR ( 9)Br 1 1.99996 -40.01842 48(v),43(v) 13. CR ( 10)Br 1 2.00000 -2.82875 14. CR ( 11)Br 1 2.00000 -2.82777 15. CR ( 12)Br 1 1.99999 -2.84516 16. CR ( 13)Br 1 1.99996 -2.82814 17. CR ( 14)Br 1 1.99985 -2.83843 18. CR ( 1) F 2 1.99999 -24.59669 74(v),75(v) 19. CR ( 1) F 3 1.99999 -24.53691 75(v) 20. CR ( 1) F 4 1.99999 -24.53691 74(v) 21. LP ( 1)Br 1 1.99969 -0.86191 73(g) 22. LP ( 2)Br 1 1.99935 -0.40099 23. LP ( 1) F 2 1.99930 -1.23112 74(v),75(v) 24. LP ( 2) F 2 1.99453 -0.45171 35(v) 25. LP ( 3) F 2 1.96903 -0.44943 74(v),75(v),32(v) 26. LP ( 1) F 3 1.99925 -1.14328 75(v),36(v) 27. LP ( 2) F 3 1.99424 -0.39222 33(v) 28. LP ( 3) F 3 1.93190 -0.40797 73(v),75(v),32(v) 29. LP ( 1) F 4 1.99925 -1.14328 74(v),36(v) 30. LP ( 2) F 4 1.99424 -0.39222 33(v) 31. LP ( 3) F 4 1.93190 -0.40797 73(v),74(v),32(v) 32. RY*( 1)Br 1 0.01455 0.41744 33. RY*( 2)Br 1 0.01129 0.40809 34. RY*( 3)Br 1 0.00624 0.38183 35. RY*( 4)Br 1 0.00550 0.38273 36. RY*( 5)Br 1 0.00193 0.53364 37. RY*( 6)Br 1 0.00044 1.04097 38. RY*( 7)Br 1 0.00018 0.43987 39. RY*( 8)Br 1 0.00013 1.05721 40. RY*( 9)Br 1 0.00000 33.47090 41. RY*( 10)Br 1 0.00000 33.74863 42. RY*( 11)Br 1 0.00000 14.84733 43. RY*( 1) F 2 0.00032 2.00207 44. RY*( 2) F 2 0.00028 1.69769 45. RY*( 3) F 2 0.00023 1.52296 46. RY*( 4) F 2 0.00008 1.39584 47. RY*( 5) F 2 0.00009 1.64223 48. RY*( 6) F 2 0.00004 2.05133 49. RY*( 7) F 2 0.00000 3.45680 50. RY*( 8) F 2 0.00001 1.80587 51. RY*( 9) F 2 0.00001 1.89947 52. RY*( 10) F 2 0.00000 1.40172 53. RY*( 1) F 3 0.00026 1.87617 54. RY*( 2) F 3 0.00019 1.70476 55. RY*( 3) F 3 0.00018 2.08117 56. RY*( 4) F 3 0.00005 1.97022 57. RY*( 5) F 3 0.00002 1.64486 58. RY*( 6) F 3 0.00002 1.45678 59. RY*( 7) F 3 0.00000 1.84876 60. RY*( 8) F 3 0.00000 1.46851 61. RY*( 9) F 3 0.00000 3.47686 62. RY*( 10) F 3 0.00000 1.74568 63. RY*( 1) F 4 0.00026 1.87617 64. RY*( 2) F 4 0.00019 1.70476 65. RY*( 3) F 4 0.00018 2.08117 66. RY*( 4) F 4 0.00005 1.97022 67. RY*( 5) F 4 0.00002 1.64486 68. RY*( 6) F 4 0.00002 1.45678 69. RY*( 7) F 4 0.00000 1.84876 70. RY*( 8) F 4 0.00000 1.46851 71. RY*( 9) F 4 0.00000 3.47686 72. RY*( 10) F 4 0.00000 1.74568 73. BD*( 1)Br 1 - F 2 0.15660 -0.02309 74(g),75(g),34(g),39(g) 74. BD*( 1)Br 1 - F 3 0.17829 0.10525 75(g),73(g),39(g) 75. BD*( 1)Br 1 - F 4 0.17829 0.10525 74(g),73(g),39(g) ------------------------------- Total Lewis 61.44401 ( 99.1032%) Valence non-Lewis 0.51319 ( 0.8277%) Rydberg non-Lewis 0.04280 ( 0.0690%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d,p)|Br1F3|DB2716|09- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||BrF3 optimisation||0,1|Br,0.1553197414,0.8 7567333,1.55720993|F,1.9223970923,0.87567333,1.55720993|F,0.2765338431 ,0.87567333,3.3927286775|F,0.2765338431,0.87567333,-0.2783088175||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-2871.0402914|RMSD=2.679e-009|RMSF= 4.698e-005|Dipole=-0.5322989,0.,0.|Quadrupole=2.1546538,1.6892949,-3.8 439487,0.,0.,0.|PG=C02V [C2(F1Br1),SGV(F2)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 22:00:49 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\db2716\1styearlab\DB2716_BrF3_optf_pop.chk" ----------------- BrF3 optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Br,0,0.1553197414,0.87567333,1.55720993 F,0,1.9223970923,0.87567333,1.55720993 F,0,0.2765338431,0.87567333,3.3927286775 F,0,0.2765338431,0.87567333,-0.2783088175 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7671 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.8395 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.8395 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 86.2218 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 86.2218 calculate D2E/DX2 analytically ! ! A3 L(3,1,4,2,-1) 172.4436 calculate D2E/DX2 analytically ! ! A4 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.155320 0.875673 1.557210 2 9 0 1.922397 0.875673 1.557210 3 9 0 0.276534 0.875673 3.392729 4 9 0 0.276534 0.875673 -0.278309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.767077 0.000000 3 F 1.839517 2.465359 0.000000 4 F 1.839517 2.465359 3.671037 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.291702 2 9 0 0.000000 0.000000 -1.475375 3 9 0 0.000000 1.835519 0.170488 4 9 0 0.000000 -1.835519 0.170488 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2806755 3.9477755 2.8524397 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 75 basis functions, 167 primitive gaussians, 75 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 322.0132300188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 75 RedAO= T EigKep= 1.49D-03 NBF= 35 7 13 20 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 35 7 13 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\db2716\1styearlab\DB2716_BrF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=5185817. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2871.04029135 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 75 NBasis= 75 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 75 NOA= 31 NOB= 31 NVA= 44 NVB= 44 **** Warning!!: The largest alpha MO coefficient is 0.19737383D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5151530. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.14D-14 8.33D-09 XBig12= 5.50D+01 5.59D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.14D-14 8.33D-09 XBig12= 1.27D+01 9.53D-01. 12 vectors produced by pass 2 Test12= 1.14D-14 8.33D-09 XBig12= 1.28D-01 1.21D-01. 12 vectors produced by pass 3 Test12= 1.14D-14 8.33D-09 XBig12= 3.58D-03 1.44D-02. 12 vectors produced by pass 4 Test12= 1.14D-14 8.33D-09 XBig12= 2.15D-05 1.34D-03. 12 vectors produced by pass 5 Test12= 1.14D-14 8.33D-09 XBig12= 9.80D-08 9.04D-05. 6 vectors produced by pass 6 Test12= 1.14D-14 8.33D-09 XBig12= 7.74D-11 2.34D-06. 2 vectors produced by pass 7 Test12= 1.14D-14 8.33D-09 XBig12= 5.50D-14 5.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.21D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 24.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.11361 -62.06620 -56.58844 -56.58770 -56.58078 Alpha occ. eigenvalues -- -24.75662 -24.68505 -24.68505 -8.77295 -6.72531 Alpha occ. eigenvalues -- -6.72376 -6.70309 -2.84610 -2.84529 -2.82885 Alpha occ. eigenvalues -- -2.82776 -2.82274 -1.24244 -1.15662 -1.15559 Alpha occ. eigenvalues -- -0.84472 -0.55661 -0.55306 -0.50264 -0.45795 Alpha occ. eigenvalues -- -0.42247 -0.40331 -0.40135 -0.38793 -0.36954 Alpha occ. eigenvalues -- -0.31623 Alpha virt. eigenvalues -- -0.14750 -0.05095 0.20775 0.37018 0.38328 Alpha virt. eigenvalues -- 0.38779 0.40072 0.44695 0.46738 0.53906 Alpha virt. eigenvalues -- 0.69840 1.09187 1.13016 1.13098 1.17209 Alpha virt. eigenvalues -- 1.20718 1.25211 1.25954 1.26074 1.34525 Alpha virt. eigenvalues -- 1.45879 1.54233 1.68166 1.72457 1.79043 Alpha virt. eigenvalues -- 1.79903 1.81110 1.81357 1.84822 1.85045 Alpha virt. eigenvalues -- 1.87241 1.90171 1.91716 1.92106 2.02001 Alpha virt. eigenvalues -- 2.04021 2.18587 2.35367 2.88369 3.79189 Alpha virt. eigenvalues -- 3.92177 4.02491 8.48889 73.36902 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -483.11361 -62.06620 -56.58844 -56.58770 -56.58078 1 1 Br 1S 0.99479 -0.42157 0.00000 -0.00094 0.00000 2 2S 0.03202 1.16635 0.00000 0.00312 0.00000 3 3S -0.04246 -0.27678 0.00000 -0.00214 0.00000 4 4S -0.04263 -0.39746 0.00000 -0.00046 0.00000 5 5S -0.02497 -0.21618 0.00000 -0.00048 0.00000 6 6S -0.01765 -0.15287 0.00000 -0.00516 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.97716 8 7PY 0.00000 0.00000 0.97687 0.00000 0.00000 9 7PZ -0.00002 -0.00229 0.00000 0.97690 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.06106 11 8PY 0.00000 0.00000 0.06204 0.00000 0.00000 12 8PZ 0.00002 -0.00003 0.00000 0.06195 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 -0.01785 14 9PY 0.00000 0.00000 -0.02092 0.00000 0.00000 15 9PZ -0.00008 -0.00060 0.00000 -0.02058 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00765 17 10PY 0.00000 0.00000 0.00696 0.00000 0.00000 18 10PZ 0.00012 0.00095 0.00000 0.00464 0.00000 19 11XX 0.04066 0.35772 0.00000 0.00197 0.00000 20 11YY 0.04058 0.35717 0.00000 0.00192 0.00000 21 11ZZ 0.04065 0.35775 0.00000 0.00141 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00011 24 11YZ 0.00000 0.00000 -0.00015 0.00000 0.00000 25 12XX 0.01015 0.08782 0.00000 0.00183 0.00000 26 12YY 0.01084 0.09387 0.00000 0.00249 0.00000 27 12ZZ 0.01016 0.08795 0.00000 0.00770 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 30 12YZ 0.00000 0.00000 0.00044 0.00000 0.00000 31 2 F 1S -0.00009 -0.00074 0.00000 0.00047 0.00000 32 2S -0.00053 -0.00444 0.00000 0.00388 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00006 34 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 35 2PZ -0.00012 -0.00098 0.00000 0.00131 0.00000 36 3S 0.00134 0.01133 0.00000 -0.00943 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00049 38 3PY 0.00000 0.00000 -0.00041 0.00000 0.00000 39 3PZ -0.00018 -0.00163 0.00000 -0.00701 0.00000 40 4XX -0.00040 -0.00336 0.00000 0.00346 0.00000 41 4YY -0.00042 -0.00354 0.00000 0.00344 0.00000 42 4ZZ -0.00026 -0.00226 0.00000 -0.00253 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 45 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 46 3 F 1S -0.00004 -0.00035 -0.00009 -0.00003 0.00000 47 2S -0.00023 -0.00190 -0.00135 -0.00001 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00007 49 2PY 0.00007 0.00061 0.00099 -0.00007 0.00000 50 2PZ 0.00000 -0.00002 -0.00002 0.00002 0.00000 51 3S 0.00055 0.00462 0.00137 0.00037 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00054 53 3PY 0.00050 0.00439 -0.00324 0.00045 0.00000 54 3PZ -0.00005 -0.00043 0.00006 -0.00020 0.00000 55 4XX -0.00016 -0.00130 -0.00154 -0.00001 0.00000 56 4YY -0.00035 -0.00301 0.00235 -0.00056 0.00000 57 4ZZ -0.00017 -0.00138 -0.00152 0.00002 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.00023 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00002 0.00020 -0.00024 -0.00038 0.00000 61 4 F 1S -0.00004 -0.00035 0.00009 -0.00003 0.00000 62 2S -0.00023 -0.00190 0.00135 -0.00001 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00007 64 2PY -0.00007 -0.00061 0.00099 0.00007 0.00000 65 2PZ 0.00000 -0.00002 0.00002 0.00002 0.00000 66 3S 0.00055 0.00462 -0.00137 0.00037 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.00054 68 3PY -0.00050 -0.00439 -0.00324 -0.00045 0.00000 69 3PZ -0.00005 -0.00043 -0.00006 -0.00020 0.00000 70 4XX -0.00016 -0.00130 0.00154 -0.00001 0.00000 71 4YY -0.00035 -0.00301 -0.00235 -0.00056 0.00000 72 4ZZ -0.00017 -0.00138 0.00152 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00023 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ -0.00002 -0.00020 -0.00024 0.00038 0.00000 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -24.75662 -24.68505 -24.68505 -8.77295 -6.72531 1 1 Br 1S 0.00000 0.00000 0.00000 0.16788 0.00000 2 2S -0.00002 0.00001 0.00000 -0.93978 0.00000 3 3S 0.00007 -0.00010 0.00000 0.86456 0.00000 4 4S 0.00010 0.00031 0.00000 1.24463 0.00000 5 5S 0.00073 0.00033 0.00000 0.31083 0.00000 6 6S -0.00217 -0.00210 0.00000 0.22024 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00005 0.00000 -0.43154 9 7PZ -0.00004 -0.00001 0.00000 0.00548 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.00014 0.00000 1.05900 12 8PZ 0.00014 0.00003 0.00000 -0.01343 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00023 0.00000 0.02842 15 9PZ -0.00023 -0.00008 0.00000 0.00049 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.00135 0.00000 -0.00634 18 10PZ 0.00049 0.00000 0.00000 -0.00074 0.00000 19 11XX -0.00006 0.00004 0.00000 -0.44069 0.00000 20 11YY -0.00005 -0.00009 0.00000 -0.43551 0.00000 21 11ZZ -0.00007 0.00005 0.00000 -0.43647 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00488 25 12XX 0.00049 0.00046 0.00000 -0.12552 0.00000 26 12YY 0.00045 0.00144 0.00000 -0.13459 0.00000 27 12ZZ 0.00068 0.00052 0.00000 -0.12618 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00001 0.00000 -0.00017 31 2 F 1S 0.99303 0.00004 0.00000 0.00089 0.00000 32 2S 0.01954 0.00018 0.00000 0.00559 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00004 0.00000 -0.00005 35 2PZ 0.00057 0.00004 0.00000 0.00132 0.00000 36 3S 0.01510 -0.00039 0.00000 -0.01388 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00005 0.00000 0.00033 39 3PZ -0.00003 -0.00013 0.00000 0.00288 0.00000 40 4XX -0.00801 0.00021 0.00000 0.00402 0.00000 41 4YY -0.00800 0.00007 0.00000 0.00424 0.00000 42 4ZZ -0.00810 0.00009 0.00000 0.00297 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00006 0.00000 -0.00032 46 3 F 1S 0.00000 0.70223 0.70211 0.00043 -0.00003 47 2S 0.00006 0.01416 0.01348 0.00238 0.00042 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00003 -0.00036 -0.00026 -0.00082 -0.00048 50 2PZ -0.00004 0.00003 0.00001 0.00003 0.00000 51 3S -0.00006 0.00958 0.01181 -0.00564 0.00043 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00005 0.00036 -0.00031 -0.00657 0.00193 54 3PZ 0.00009 -0.00005 0.00003 0.00059 -0.00005 55 4XX 0.00010 -0.00539 -0.00593 0.00146 0.00058 56 4YY 0.00001 -0.00563 -0.00589 0.00419 -0.00159 57 4ZZ 0.00002 -0.00539 -0.00593 0.00156 0.00057 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00006 0.00003 -0.00001 -0.00029 0.00015 61 4 F 1S 0.00000 0.70223 -0.70211 0.00043 0.00003 62 2S 0.00006 0.01416 -0.01348 0.00238 -0.00042 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00003 0.00036 -0.00026 0.00082 -0.00048 65 2PZ -0.00004 0.00003 -0.00001 0.00003 0.00000 66 3S -0.00006 0.00958 -0.01181 -0.00564 -0.00043 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00005 -0.00036 -0.00031 0.00657 0.00193 69 3PZ 0.00009 -0.00005 -0.00003 0.00059 0.00005 70 4XX 0.00010 -0.00539 0.00593 0.00146 -0.00058 71 4YY 0.00001 -0.00563 0.00589 0.00419 0.00159 72 4ZZ 0.00002 -0.00539 0.00593 0.00156 -0.00057 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00006 -0.00003 -0.00001 0.00029 0.00015 11 12 13 14 15 (A1)--O (B1)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -6.72376 -6.70309 -2.84610 -2.84529 -2.82885 1 1 Br 1S 0.00214 0.00000 -0.00004 0.00000 0.00000 2 2S -0.01263 0.00000 0.00024 0.00000 0.00000 3 3S 0.01336 0.00000 -0.00026 0.00000 0.00000 4 4S 0.01499 0.00000 -0.00034 0.00000 0.00000 5 5S 0.00335 0.00000 -0.00103 0.00000 0.00000 6 6S 0.00625 0.00000 0.00295 0.00000 0.00000 7 7PX 0.00000 -0.43179 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 -0.00218 0.00000 9 7PZ -0.43150 0.00000 0.00219 0.00000 0.00000 10 8PX 0.00000 1.06003 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00573 0.00000 12 8PZ 1.05893 0.00000 -0.00574 0.00000 0.00000 13 9PX 0.00000 0.02531 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 -0.00095 0.00000 15 9PZ 0.02823 0.00000 0.00070 0.00000 0.00000 16 10PX 0.00000 -0.00598 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 -0.00152 0.00000 18 10PZ -0.00495 0.00000 0.00013 0.00000 0.00000 19 11XX -0.00377 0.00000 -0.02704 0.00000 0.00000 20 11YY -0.00349 0.00000 0.87555 0.00000 0.00000 21 11ZZ -0.01190 0.00000 -0.84831 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.99601 23 11XZ 0.00000 -0.00514 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.99583 0.00000 25 12XX -0.00270 0.00000 -0.00133 0.00000 0.00000 26 12YY -0.00306 0.00000 0.01568 0.00000 0.00000 27 12ZZ -0.00588 0.00000 -0.01752 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.01965 29 12XZ 0.00000 0.00008 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.02058 0.00000 31 2 F 1S -0.00014 0.00000 0.00115 0.00000 0.00000 32 2S -0.00165 0.00000 -0.00209 0.00000 0.00000 33 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00064 0.00000 35 2PZ -0.00065 0.00000 -0.00236 0.00000 0.00000 36 3S 0.00366 0.00000 0.00057 0.00000 0.00000 37 3PX 0.00000 0.00034 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00086 0.00000 39 3PZ 0.00400 0.00000 -0.00179 0.00000 0.00000 40 4XX -0.00149 0.00000 0.00042 0.00000 0.00000 41 4YY -0.00147 0.00000 0.00032 0.00000 0.00000 42 4ZZ 0.00159 0.00000 -0.00318 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 44 4XZ 0.00000 -0.00023 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00032 0.00000 46 3 F 1S 0.00003 0.00000 -0.00074 -0.00002 0.00000 47 2S 0.00007 0.00000 0.00127 -0.00090 0.00000 48 2PX 0.00000 -0.00004 0.00000 0.00000 0.00038 49 2PY 0.00002 0.00000 -0.00134 0.00038 0.00000 50 2PZ -0.00002 0.00000 0.00018 0.00044 0.00000 51 3S -0.00040 0.00000 -0.00092 0.00242 0.00000 52 3PX 0.00000 0.00035 0.00000 0.00000 -0.00069 53 3PY -0.00030 0.00000 -0.00142 -0.00056 0.00000 54 3PZ 0.00020 0.00000 -0.00012 -0.00076 0.00000 55 4XX 0.00003 0.00000 -0.00038 -0.00047 0.00000 56 4YY 0.00037 0.00000 0.00261 -0.00060 0.00000 57 4ZZ 0.00002 0.00000 -0.00026 -0.00051 0.00000 58 4XY 0.00000 0.00016 0.00000 0.00000 -0.00015 59 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00025 0.00000 -0.00018 -0.00003 0.00000 61 4 F 1S 0.00003 0.00000 -0.00074 0.00002 0.00000 62 2S 0.00007 0.00000 0.00127 0.00090 0.00000 63 2PX 0.00000 -0.00004 0.00000 0.00000 -0.00038 64 2PY -0.00002 0.00000 0.00134 0.00038 0.00000 65 2PZ -0.00002 0.00000 0.00018 -0.00044 0.00000 66 3S -0.00040 0.00000 -0.00092 -0.00242 0.00000 67 3PX 0.00000 0.00035 0.00000 0.00000 0.00069 68 3PY 0.00030 0.00000 0.00142 -0.00056 0.00000 69 3PZ 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0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.64564 52 3PX 0.00000 0.45486 53 3PY 0.00000 0.00000 0.29660 54 3PZ 0.00000 0.00000 0.00000 0.42654 55 4XX 0.00084 0.00000 0.00000 0.00000 0.00036 56 4YY 0.00677 0.00000 0.00000 0.00000 0.00025 57 4ZZ 0.00161 0.00000 0.00000 0.00000 0.00012 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00001 0.00000 0.00001 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00001 0.00000 0.00018 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00393 57 4ZZ 0.00024 0.00044 58 4XY 0.00000 0.00000 0.00079 59 4XZ 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 61 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4 F 1S 2.08707 62 2S -0.05189 0.55154 63 2PX 0.00000 0.00000 0.87797 64 2PY 0.00000 0.00000 0.00000 0.65931 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.83703 66 3S -0.04080 0.44401 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.31555 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.22023 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.29836 70 4XX -0.00040 0.00139 0.00000 0.00000 0.00000 71 4YY -0.00054 0.00780 0.00000 0.00000 0.00000 72 4ZZ -0.00041 0.00193 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.64564 67 3PX 0.00000 0.45486 68 3PY 0.00000 0.00000 0.29660 69 3PZ 0.00000 0.00000 0.00000 0.42654 70 4XX 0.00084 0.00000 0.00000 0.00000 0.00036 71 4YY 0.00677 0.00000 0.00000 0.00000 0.00025 72 4ZZ 0.00161 0.00000 0.00000 0.00000 0.00012 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00393 72 4ZZ 0.00024 0.00044 73 4XY 0.00000 0.00000 0.00079 74 4XZ 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 Gross orbital populations: 1 1 1 Br 1S 2.00266 2 2S 2.18475 3 3S 0.75001 4 4S 1.66296 5 5S 1.35318 6 6S 0.58838 7 7PX 1.99783 8 7PY 1.99592 9 7PZ 1.99603 10 8PX 1.99562 11 8PY 1.99025 12 8PZ 1.99041 13 9PX 1.23679 14 9PY 0.61073 15 9PZ 0.62472 16 10PX 0.77656 17 10PY 0.16802 18 10PZ 0.28420 19 11XX 1.05676 20 11YY 1.06382 21 11ZZ 1.05869 22 11XY 1.99204 23 11XZ 1.99186 24 11YZ 1.99189 25 12XX 0.08656 26 12YY 0.19600 27 12ZZ 0.13907 28 12XY 0.06491 29 12XZ 0.04090 30 12YZ 0.08679 31 2 F 1S 1.99341 32 2S 0.96586 33 2PX 1.21817 34 2PY 1.20034 35 2PZ 0.82955 36 3S 0.97882 37 3PX 0.74467 38 3PY 0.73639 39 3PZ 0.55069 40 4XX 0.00422 41 4YY 0.00467 42 4ZZ 0.04220 43 4XY 0.00006 44 4XZ 0.00369 45 4YZ 0.00287 46 3 F 1S 1.99337 47 2S 0.95073 48 2PX 1.19590 49 2PY 0.92301 50 2PZ 1.14508 51 3S 0.99984 52 3PX 0.76994 53 3PY 0.59656 54 3PZ 0.75347 55 4XX 0.00323 56 4YY 0.03208 57 4ZZ 0.00490 58 4XY 0.00257 59 4XZ 0.00004 60 4YZ 0.00232 61 4 F 1S 1.99337 62 2S 0.95073 63 2PX 1.19590 64 2PY 0.92301 65 2PZ 1.14508 66 3S 0.99984 67 3PX 0.76994 68 3PY 0.59656 69 3PZ 0.75347 70 4XX 0.00323 71 4YY 0.03208 72 4ZZ 0.00490 73 4XY 0.00257 74 4XZ 0.00004 75 4YZ 0.00232 Condensed to atoms (all electrons): 1 2 3 4 1 Br 33.581517 0.129747 0.133529 0.133529 2 F 0.129747 9.173334 -0.013743 -0.013743 3 F 0.133529 -0.013743 9.253065 0.000191 4 F 0.133529 -0.013743 0.000191 9.253065 Mulliken charges: 1 1 Br 1.021678 2 F -0.275595 3 F -0.373042 4 F -0.373042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.021678 2 F -0.275595 3 F -0.373042 4 F -0.373042 APT charges: 1 1 Br 1.513332 2 F -0.331941 3 F -0.590696 4 F -0.590696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br 1.513332 2 F -0.331941 3 F -0.590696 4 F -0.590696 Electronic spatial extent (au): = 373.0865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3530 Tot= 1.3530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9317 YY= -38.3741 ZZ= -30.3058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2722 YY= -5.1702 ZZ= 2.8981 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.1547 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1319 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6737 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.5846 YYYY= -237.7011 ZZZZ= -89.2844 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.2619 XXZZ= -19.5689 YYZZ= -51.5046 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.220132300188D+02 E-N=-7.488011303973D+03 KE= 2.853311870587D+03 Symmetry A1 KE= 2.026018724862D+03 Symmetry A2 KE= 4.907893424335D+01 Symmetry B1 KE= 3.481356637525D+02 Symmetry B2 KE= 4.300785477289D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -483.113613 583.651925 2 (A1)--O -62.066203 119.581672 3 (B2)--O -56.588438 117.102146 4 (A1)--O -56.587699 117.107244 5 (B1)--O -56.580784 117.154428 6 (A1)--O -24.756623 37.085375 7 (A1)--O -24.685047 37.087393 8 (B2)--O -24.685045 37.082833 9 (A1)--O -8.772950 27.627483 10 (B2)--O -6.725313 26.129324 11 (A1)--O -6.723763 26.130207 12 (B1)--O -6.703094 26.161081 13 (A1)--O -2.846101 21.401001 14 (B2)--O -2.845286 21.409976 15 (A2)--O -2.828854 21.416484 16 (B1)--O -2.827756 21.415735 17 (A1)--O -2.822740 21.413446 18 (A1)--O -1.242444 3.688213 19 (A1)--O -1.156621 3.888371 20 (B2)--O -1.155587 3.792601 21 (A1)--O -0.844718 4.483880 22 (A1)--O -0.556608 3.119741 23 (B2)--O -0.553057 3.085275 24 (B1)--O -0.502639 2.712059 25 (B2)--O -0.457946 3.108878 26 (B1)--O -0.422466 3.153008 27 (A1)--O -0.403309 3.184543 28 (A2)--O -0.401352 3.122984 29 (B2)--O -0.387930 3.328241 30 (A1)--O -0.369544 3.558868 31 (B1)--O -0.316229 3.471520 32 (A1)--V -0.147503 3.922616 33 (B2)--V -0.050948 4.310016 34 (A1)--V 0.207754 1.542529 35 (B1)--V 0.370185 2.343550 36 (B2)--V 0.383282 2.607548 37 (A1)--V 0.387791 3.099964 38 (A2)--V 0.400721 2.463756 39 (B1)--V 0.446948 3.119115 40 (B2)--V 0.467381 2.721754 41 (A1)--V 0.539057 2.549611 42 (A1)--V 0.698404 3.389284 43 (A1)--V 1.091871 3.733082 44 (A1)--V 1.130161 3.966152 45 (B2)--V 1.130980 4.073145 46 (B2)--V 1.172087 3.937800 47 (B1)--V 1.207178 4.582581 48 (B1)--V 1.252114 4.557512 49 (A1)--V 1.259542 4.545211 50 (A2)--V 1.260741 4.497680 51 (B2)--V 1.345249 4.534314 52 (A1)--V 1.458790 6.191305 53 (A1)--V 1.542332 3.454562 54 (A1)--V 1.681660 3.346678 55 (B2)--V 1.724571 3.810312 56 (A1)--V 1.790432 2.915917 57 (A2)--V 1.799027 2.801134 58 (B1)--V 1.811102 2.854818 59 (B2)--V 1.813572 2.826615 60 (A2)--V 1.848221 2.807653 61 (B1)--V 1.850448 2.830952 62 (A1)--V 1.872410 2.914827 63 (A1)--V 1.901706 3.134175 64 (B2)--V 1.917158 3.119553 65 (B1)--V 1.921055 3.109742 66 (A2)--V 2.020012 3.247170 67 (B2)--V 2.040206 3.644401 68 (B2)--V 2.185872 4.526145 69 (A1)--V 2.353672 5.139633 70 (A1)--V 2.883689 5.589720 71 (A1)--V 3.791891 10.850318 72 (A1)--V 3.921767 11.481180 73 (B2)--V 4.024915 11.744047 74 (A1)--V 8.488893 33.344651 75 (A1)--V 73.369024 338.736769 Total kinetic energy from orbitals= 2.853311870587D+03 Exact polarizability: 14.322 0.000 36.661 0.000 0.000 22.869 Approx polarizability: 19.815 0.000 77.186 0.000 0.000 41.240 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BrF3 optimisation Storage needed: 17439 in NPA, 22771 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 1S) 2.00000 -474.01294 2 Br 1 S Cor( 2S) 2.00000 -60.00427 3 Br 1 S Cor( 3S) 1.99989 -19.86718 4 Br 1 S Val( 4S) 1.91187 -0.88441 5 Br 1 S Ryd( 5S) 0.01044 0.37479 6 Br 1 S Ryd( 6S) 0.00001 15.53836 7 Br 1 S Ryd( 7S) 0.00001 33.67258 8 Br 1 S Ryd( 8S) 0.00000 33.82616 9 Br 1 px Cor( 3p) 2.00000 -23.27212 10 Br 1 px Cor( 2p) 2.00000 -40.00967 11 Br 1 px Val( 4p) 1.99734 -0.40008 12 Br 1 px Ryd( 5p) 0.00219 0.43712 13 Br 1 py Cor( 3p) 1.99999 -23.28926 14 Br 1 py Cor( 2p) 1.99995 -40.01904 15 Br 1 py Val( 4p) 0.75046 -0.29545 16 Br 1 py Ryd( 5p) 0.00526 0.52996 17 Br 1 pz Cor( 3p) 1.99999 -23.28848 18 Br 1 pz Cor( 2p) 1.99996 -40.01842 19 Br 1 pz Val( 4p) 0.86262 -0.34327 20 Br 1 pz Ryd( 5p) 0.00585 0.46082 21 Br 1 dxy Cor( 3d) 2.00000 -2.82875 22 Br 1 dxy Ryd( 4d) 0.01129 0.40809 23 Br 1 dxz Cor( 3d) 2.00000 -2.82777 24 Br 1 dxz Ryd( 4d) 0.00549 0.38456 25 Br 1 dyz Cor( 3d) 1.99999 -2.84516 26 Br 1 dyz Ryd( 4d) 0.01469 0.42421 27 Br 1 dx2y2 Cor( 3d) 1.99996 -2.82814 28 Br 1 dx2y2 Ryd( 4d) 0.01141 0.61064 29 Br 1 dz2 Cor( 3d) 1.99985 -2.83843 30 Br 1 dz2 Ryd( 4d) 0.00655 0.60910 31 F 2 S Cor( 1S) 1.99999 -24.59667 32 F 2 S Val( 2S) 1.95588 -1.31088 33 F 2 S Ryd( 3S) 0.00017 2.01294 34 F 2 S Ryd( 4S) 0.00004 3.24697 35 F 2 px Val( 2p) 1.99347 -0.45060 36 F 2 px Ryd( 3p) 0.00005 1.22988 37 F 2 py Val( 2p) 1.96780 -0.44828 38 F 2 py Ryd( 3p) 0.00021 1.26346 39 F 2 pz Val( 2p) 1.46606 -0.45653 40 F 2 pz Ryd( 3p) 0.00026 1.63647 41 F 2 dxy Ryd( 3d) 0.00001 1.80587 42 F 2 dxz Ryd( 3d) 0.00129 1.86842 43 F 2 dyz Ryd( 3d) 0.00133 1.90058 44 F 2 dx2y2 Ryd( 3d) 0.00003 1.81535 45 F 2 dz2 Ryd( 3d) 0.00265 2.09095 46 F 3 S Cor( 1S) 1.99999 -24.53687 47 F 3 S Val( 2S) 1.96332 -1.24336 48 F 3 S Ryd( 3S) 0.00015 1.79499 49 F 3 S Ryd( 4S) 0.00002 3.47312 50 F 3 px Val( 2p) 1.99350 -0.39148 51 F 3 px Ryd( 3p) 0.00004 1.26009 52 F 3 py Val( 2p) 1.61491 -0.39637 53 F 3 py Ryd( 3p) 0.00014 1.76166 54 F 3 pz Val( 2p) 1.93207 -0.39022 55 F 3 pz Ryd( 3p) 0.00005 1.27520 56 F 3 dxy Ryd( 3d) 0.00089 1.91043 57 F 3 dxz Ryd( 3d) 0.00001 1.85077 58 F 3 dyz Ryd( 3d) 0.00095 1.92871 59 F 3 dx2y2 Ryd( 3d) 0.00134 2.08591 60 F 3 dz2 Ryd( 3d) 0.00047 1.92950 61 F 4 S Cor( 1S) 1.99999 -24.53687 62 F 4 S Val( 2S) 1.96332 -1.24336 63 F 4 S Ryd( 3S) 0.00015 1.79499 64 F 4 S Ryd( 4S) 0.00002 3.47312 65 F 4 px Val( 2p) 1.99350 -0.39148 66 F 4 px Ryd( 3p) 0.00004 1.26009 67 F 4 py Val( 2p) 1.61491 -0.39637 68 F 4 py Ryd( 3p) 0.00014 1.76166 69 F 4 pz Val( 2p) 1.93207 -0.39022 70 F 4 pz Ryd( 3p) 0.00005 1.27520 71 F 4 dxy Ryd( 3d) 0.00089 1.91043 72 F 4 dxz Ryd( 3d) 0.00001 1.85077 73 F 4 dyz Ryd( 3d) 0.00095 1.92871 74 F 4 dx2y2 Ryd( 3d) 0.00134 2.08591 75 F 4 dz2 Ryd( 3d) 0.00047 1.92950 WARNING: Population inversion found on atom Br 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 1.40495 27.99957 5.52229 0.07318 33.59505 F 2 -0.38924 1.99999 7.38322 0.00604 9.38924 F 3 -0.50786 1.99999 7.50380 0.00407 9.50786 F 4 -0.50786 1.99999 7.50380 0.00407 9.50786 ======================================================================= * Total * 0.00000 33.99955 27.91310 0.08736 62.00000 Natural Population -------------------------------------------------------- Core 33.99955 ( 99.9987% of 34) Valence 27.91310 ( 99.6896% of 28) Natural Minimal Basis 61.91264 ( 99.8591% of 62) Natural Rydberg Basis 0.08736 ( 0.1409% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.91)4p( 3.61)5S( 0.01)4d( 0.05)5p( 0.01) F 2 [core]2S( 1.96)2p( 5.43)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.54) F 4 [core]2S( 1.96)2p( 5.54) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 61.44401 0.55599 17 3 0 11 2 3 0.11 2(2) 1.90 61.44401 0.55599 17 3 0 11 2 3 0.11 3(1) 1.80 61.44401 0.55599 17 3 0 11 0 3 0.11 4(2) 1.80 61.44401 0.55599 17 3 0 11 0 3 0.11 5(1) 1.70 61.44401 0.55599 17 3 0 11 0 3 0.11 6(2) 1.70 61.44401 0.55599 17 3 0 11 0 3 0.11 7(1) 1.60 61.44401 0.55599 17 3 0 11 0 3 0.11 8(2) 1.60 61.44401 0.55599 17 3 0 11 0 3 0.11 9(1) 1.50 60.97546 1.02454 17 1 0 13 0 2 0.63 10(2) 1.50 60.97546 1.02454 17 1 0 13 0 2 0.63 11(1) 1.90 61.44401 0.55599 17 3 0 11 2 3 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 33.99955 ( 99.999% of 34) Valence Lewis 27.44446 ( 98.016% of 28) ================== ============================ Total Lewis 61.44401 ( 99.103% of 62) ----------------------------------------------------- Valence non-Lewis 0.51319 ( 0.828% of 62) Rydberg non-Lewis 0.04280 ( 0.069% of 62) ================== ============================ Total non-Lewis 0.55599 ( 0.897% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90265) BD ( 1)Br 1 - F 2 ( 27.34%) 0.5229*Br 1 s( 5.69%)p14.12( 80.38%)d 2.45( 13.93%) 0.0000 0.0000 0.0000 0.2282 0.0690 -0.0054 0.0084 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8770 -0.1863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2572 0.0000 0.2704 ( 72.66%) 0.8524* F 2 s( 7.49%)p12.32( 92.32%)d 0.02( 0.18%) 0.0000 0.2738 -0.0006 0.0018 0.0000 0.0000 0.0000 0.0000 0.9608 0.0067 0.0000 0.0000 0.0000 0.0002 0.0426 2. (1.86456) BD ( 1)Br 1 - F 3 ( 16.77%) 0.4095*Br 1 s( 7.58%)p 8.06( 61.07%)d 4.14( 31.35%) 0.0000 0.0000 0.0000 -0.0962 0.2576 -0.0076 0.0098 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7050 -0.0519 0.0000 0.0000 0.2724 -0.1917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 0.4336 0.0000 0.3539 ( 83.23%) 0.9123* F 3 s( 8.24%)p11.13( 91.65%)d 0.01( 0.11%) 0.0000 -0.2870 -0.0004 0.0018 0.0000 0.0000 0.9570 0.0029 0.0257 -0.0009 0.0000 0.0000 0.0004 0.0291 0.0167 3. (1.86456) BD ( 1)Br 1 - F 4 ( 16.77%) 0.4095*Br 1 s( 7.58%)p 8.06( 61.07%)d 4.14( 31.35%) 0.0000 0.0000 0.0000 0.0962 -0.2576 0.0076 -0.0098 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7050 -0.0519 0.0000 0.0000 -0.2724 0.1917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 -0.4336 0.0000 -0.3539 ( 83.23%) 0.9123* F 4 s( 8.24%)p11.13( 91.65%)d 0.01( 0.11%) 0.0000 0.2870 0.0004 -0.0018 0.0000 0.0000 0.9570 0.0029 -0.0257 0.0009 0.0000 0.0000 0.0004 -0.0291 -0.0167 4. (2.00000) CR ( 1)Br 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 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 ( 2)Br 1 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 6. (1.99989) CR ( 3)Br 1 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 7. (2.00000) CR ( 4)Br 1 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 8. (2.00000) CR ( 5)Br 1 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 9. (1.99999) CR ( 6)Br 1 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 10. (1.99995) CR ( 7)Br 1 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 11. (1.99999) CR ( 8)Br 1 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 12. (1.99996) CR ( 9)Br 1 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 13. (2.00000) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14. (2.00000) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15. (1.99999) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16. (1.99996) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17. (1.99985) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18. (1.99999) 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 19. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR ( 1) F 4 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 21. (1.99969) LP ( 1)Br 1 s( 92.85%)p 0.08( 7.07%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.9635 0.0097 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2656 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0253 0.0000 0.0120 22. (1.99935) LP ( 2)Br 1 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 0.9995 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99930) LP ( 1) F 2 s( 92.49%)p 0.08( 7.51%)d 0.00( 0.00%) 0.0000 0.9617 -0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.2741 0.0024 0.0000 0.0000 0.0000 -0.0001 0.0021 24. (1.99453) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0230 0.0000 0.0000 0.0000 25. (1.96903) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0248 0.0000 0.0000 26. (1.99925) LP ( 1) F 3 s( 89.81%)p 0.11( 10.19%)d 0.00( 0.00%) 0.0000 0.9477 0.0000 0.0004 0.0000 0.0000 0.2879 -0.0032 -0.1378 0.0004 0.0000 0.0000 0.0029 -0.0009 0.0000 27. (1.99424) LP ( 2) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0015 0.0000 0.0000 0.0000 28. (1.93190) LP ( 3) F 3 s( 1.94%)p50.47( 98.01%)d 0.02( 0.04%) 0.0000 0.1394 -0.0001 -0.0002 0.0000 0.0000 0.0152 0.0002 0.9899 -0.0004 0.0000 0.0000 -0.0210 -0.0007 0.0023 29. (1.99925) LP ( 1) F 4 s( 89.81%)p 0.11( 10.19%)d 0.00( 0.00%) 0.0000 0.9477 0.0000 0.0004 0.0000 0.0000 -0.2879 0.0032 -0.1378 0.0004 0.0000 0.0000 -0.0029 -0.0009 0.0000 30. (1.99424) LP ( 2) F 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0192 0.0015 0.0000 0.0000 0.0000 31. (1.93190) LP ( 3) F 4 s( 1.94%)p50.47( 98.01%)d 0.02( 0.04%) 0.0000 0.1394 -0.0001 -0.0002 0.0000 0.0000 -0.0152 -0.0002 0.9899 -0.0004 0.0000 0.0000 0.0210 -0.0007 0.0023 32. (0.01455) RY*( 1)Br 1 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 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 0.0256 -0.0655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0000 0.0000 0.0000 0.0000 33. (0.01129) RY*( 2)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 34. (0.00624) RY*( 3)Br 1 s( 19.64%)p 3.10( 60.93%)d 0.99( 19.43%) 0.0000 0.0000 0.0000 0.0274 0.4414 0.0232 -0.0167 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0973 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3580 0.0000 -0.2572 35. (0.00550) RY*( 4)Br 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00193) RY*( 5)Br 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 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 -0.0719 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0672 0.0000 0.0000 0.0000 0.0000 37. (0.00044) RY*( 6)Br 1 s( 19.97%)p 0.28( 5.50%)d 3.73( 74.53%) 0.0000 0.0000 0.0000 0.0119 0.4345 0.1030 0.0091 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.2341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6265 0.0000 0.5939 38. (0.00018) RY*( 7)Br 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0317 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (0.00013) RY*( 8)Br 1 s( 47.54%)p 0.50( 23.84%)d 0.60( 28.62%) 0.0000 0.0000 0.0000 0.0100 0.6789 0.1182 0.0213 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 -0.4859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1704 0.0000 -0.5071 40. (0.00000) RY*( 9)Br 1 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.01%) 41. (0.00000) RY*(10)Br 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 42. (0.00000) RY*(11)Br 1 s( 99.23%)p 0.00( 0.02%)d 0.01( 0.74%) 43. (0.00032) RY*( 1) F 2 s( 46.93%)p 1.02( 47.87%)d 0.11( 5.20%) 0.0000 -0.0045 0.6755 -0.1137 0.0000 0.0000 0.0000 0.0000 -0.0090 0.6918 0.0000 0.0000 0.0000 0.1821 0.1372 44. (0.00028) RY*( 2) F 2 s( 0.00%)p 1.00( 16.65%)d 5.01( 83.35%) 0.0000 0.0000 0.0000 0.0000 -0.0215 -0.4074 0.0000 0.0000 0.0000 0.0000 0.0000 0.9130 0.0000 0.0000 0.0000 45. (0.00023) RY*( 3) F 2 s( 0.00%)p 1.00( 74.84%)d 0.34( 25.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.8650 0.0000 0.0000 0.0000 0.0000 0.5016 0.0000 0.0000 46. (0.00008) RY*( 4) F 2 s( 51.39%)p 0.54( 27.98%)d 0.40( 20.62%) 47. (0.00009) RY*( 5) F 2 s( 0.00%)p 1.00( 25.22%)d 2.96( 74.78%) 48. (0.00004) RY*( 6) F 2 s( 5.67%)p 0.18( 1.00%)d16.47( 93.34%) 49. (0.00000) RY*( 7) F 2 s( 73.13%)p 0.24( 17.34%)d 0.13( 9.54%) 50. (0.00001) RY*( 8) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00001) RY*( 9) F 2 s( 22.91%)p 0.26( 5.97%)d 3.11( 71.12%) 52. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 83.41%)d 0.20( 16.59%) 53. (0.00026) RY*( 1) F 3 s( 54.86%)p 0.57( 31.45%)d 0.25( 13.69%) 0.0000 -0.0003 0.7394 0.0433 0.0000 0.0000 -0.0040 -0.5046 0.0074 0.2447 0.0000 0.0000 0.3274 0.1715 0.0167 54. (0.00019) RY*( 2) F 3 s( 0.00%)p 1.00( 22.25%)d 3.49( 77.75%) 0.0000 0.0000 0.0000 0.0000 0.0171 0.4714 0.0000 0.0000 0.0000 0.0000 0.8760 -0.1003 0.0000 0.0000 0.0000 55. (0.00018) RY*( 3) F 3 s( 3.13%)p 9.02( 28.21%)d21.94( 68.66%) 0.0000 -0.0094 -0.1044 0.1425 0.0000 0.0000 0.0248 -0.4243 -0.0055 0.3186 0.0000 0.0000 -0.3444 -0.5842 -0.4761 56. (0.00005) RY*( 4) F 3 s( 3.03%)p 4.13( 12.49%)d27.90( 84.48%) 57. (0.00002) RY*( 5) F 3 s( 4.86%)p13.24( 64.35%)d 6.34( 30.79%) 58. (0.00002) RY*( 6) F 3 s( 54.50%)p 0.50( 27.30%)d 0.33( 18.20%) 59. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 60. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 77.56%)d 0.29( 22.44%) 61. (0.00000) RY*( 9) F 3 s( 79.57%)p 0.22( 17.18%)d 0.04( 3.25%) 62. (0.00000) RY*(10) F 3 s( 0.07%)p99.99( 19.16%)d99.99( 80.77%) 63. (0.00026) RY*( 1) F 4 s( 54.86%)p 0.57( 31.45%)d 0.25( 13.69%) 0.0000 -0.0003 0.7394 0.0433 0.0000 0.0000 0.0040 0.5046 0.0074 0.2447 0.0000 0.0000 -0.3274 0.1715 0.0167 64. (0.00019) RY*( 2) F 4 s( 0.00%)p 1.00( 22.25%)d 3.49( 77.75%) 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.4714 0.0000 0.0000 0.0000 0.0000 0.8760 0.1003 0.0000 0.0000 0.0000 65. (0.00018) RY*( 3) F 4 s( 3.13%)p 9.02( 28.21%)d21.94( 68.66%) 0.0000 -0.0094 -0.1044 0.1425 0.0000 0.0000 -0.0248 0.4243 -0.0055 0.3186 0.0000 0.0000 0.3444 -0.5842 -0.4761 66. (0.00005) RY*( 4) F 4 s( 3.03%)p 4.13( 12.49%)d27.90( 84.48%) 67. (0.00002) RY*( 5) F 4 s( 4.86%)p13.24( 64.35%)d 6.34( 30.79%) 68. (0.00002) RY*( 6) F 4 s( 54.50%)p 0.50( 27.30%)d 0.33( 18.20%) 69. (0.00000) RY*( 7) F 4 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 70. (0.00000) RY*( 8) F 4 s( 0.00%)p 1.00( 77.56%)d 0.29( 22.44%) 71. (0.00000) RY*( 9) F 4 s( 79.57%)p 0.22( 17.18%)d 0.04( 3.25%) 72. (0.00000) RY*(10) F 4 s( 0.07%)p99.99( 19.16%)d99.99( 80.77%) 73. (0.15660) BD*( 1)Br 1 - F 2 ( 72.66%) 0.8524*Br 1 s( 5.69%)p14.12( 80.38%)d 2.45( 13.93%) 0.0000 0.0000 0.0000 0.2282 0.0690 -0.0054 0.0084 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8770 -0.1863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2572 0.0000 0.2704 ( 27.34%) -0.5229* F 2 s( 7.49%)p12.32( 92.32%)d 0.02( 0.18%) 0.0000 0.2738 -0.0006 0.0018 0.0000 0.0000 0.0000 0.0000 0.9608 0.0067 0.0000 0.0000 0.0000 0.0002 0.0426 74. (0.17829) BD*( 1)Br 1 - F 3 ( 83.23%) 0.9123*Br 1 s( 7.58%)p 8.06( 61.07%)d 4.14( 31.35%) 0.0000 0.0000 0.0000 -0.0962 0.2576 -0.0076 0.0098 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7050 -0.0519 0.0000 0.0000 0.2724 -0.1917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 0.4336 0.0000 0.3539 ( 16.77%) -0.4095* F 3 s( 8.24%)p11.13( 91.65%)d 0.01( 0.11%) 0.0000 -0.2870 -0.0004 0.0018 0.0000 0.0000 0.9570 0.0029 0.0257 -0.0009 0.0000 0.0000 0.0004 0.0291 0.0167 75. (0.17829) BD*( 1)Br 1 - F 4 ( 83.23%) 0.9123*Br 1 s( 7.58%)p 8.06( 61.07%)d 4.14( 31.35%) 0.0000 0.0000 0.0000 0.0962 -0.2576 0.0076 -0.0098 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7050 -0.0519 0.0000 0.0000 -0.2724 0.1917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 -0.4336 0.0000 -0.3539 ( 16.77%) -0.4095* F 4 s( 8.24%)p11.13( 91.65%)d 0.01( 0.11%) 0.0000 0.2870 0.0004 -0.0018 0.0000 0.0000 0.9570 0.0029 -0.0257 0.0009 0.0000 0.0000 0.0004 -0.0291 -0.0167 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1)Br 1 - F 3 93.8 90.0 83.9 270.0 177.7 91.5 270.0 5.3 3. BD ( 1)Br 1 - F 4 93.8 270.0 83.9 90.0 177.7 91.5 90.0 5.3 22. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 27. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 3) F 3 -- -- 0.9 90.0 -- -- -- -- 30. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 4 -- -- 0.9 270.0 -- -- -- -- 74. BD*( 1)Br 1 - F 3 93.8 90.0 83.9 270.0 177.7 91.5 270.0 5.3 75. BD*( 1)Br 1 - F 4 93.8 270.0 83.9 90.0 177.7 91.5 90.0 5.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Br 1 - F 2 / 39. RY*( 8)Br 1 0.64 1.74 0.031 1. BD ( 1)Br 1 - F 2 / 42. RY*( 11)Br 1 0.52 15.53 0.082 1. BD ( 1)Br 1 - F 2 / 73. BD*( 1)Br 1 - F 2 2.82 0.66 0.039 1. BD ( 1)Br 1 - F 2 / 74. BD*( 1)Br 1 - F 3 40.39 0.79 0.163 1. BD ( 1)Br 1 - F 2 / 75. BD*( 1)Br 1 - F 4 40.39 0.79 0.163 2. BD ( 1)Br 1 - F 3 / 39. RY*( 8)Br 1 0.89 1.62 0.035 2. BD ( 1)Br 1 - F 3 / 73. BD*( 1)Br 1 - F 2 26.77 0.54 0.107 2. BD ( 1)Br 1 - F 3 / 74. BD*( 1)Br 1 - F 3 3.91 0.66 0.046 2. BD ( 1)Br 1 - F 3 / 75. BD*( 1)Br 1 - F 4 71.97 0.66 0.197 3. BD ( 1)Br 1 - F 4 / 39. RY*( 8)Br 1 0.89 1.62 0.035 3. BD ( 1)Br 1 - F 4 / 73. BD*( 1)Br 1 - F 2 26.77 0.54 0.107 3. BD ( 1)Br 1 - F 4 / 74. BD*( 1)Br 1 - F 3 71.97 0.66 0.197 3. BD ( 1)Br 1 - F 4 / 75. BD*( 1)Br 1 - F 4 3.91 0.66 0.046 12. CR ( 9)Br 1 / 43. RY*( 1) F 2 0.51 42.02 0.131 12. CR ( 9)Br 1 / 48. RY*( 6) F 2 0.60 42.07 0.142 19. CR ( 1) F 3 / 75. BD*( 1)Br 1 - F 4 1.49 24.64 0.179 20. CR ( 1) F 4 / 74. BD*( 1)Br 1 - F 3 1.49 24.64 0.179 21. LP ( 1)Br 1 / 73. BD*( 1)Br 1 - F 2 1.01 0.84 0.027 23. LP ( 1) F 2 / 74. BD*( 1)Br 1 - F 3 1.52 1.34 0.042 23. LP ( 1) F 2 / 75. BD*( 1)Br 1 - F 4 1.52 1.34 0.042 24. LP ( 2) F 2 / 35. RY*( 4)Br 1 2.87 0.83 0.044 25. LP ( 3) F 2 / 32. RY*( 1)Br 1 2.21 0.87 0.039 25. LP ( 3) F 2 / 74. BD*( 1)Br 1 - F 3 2.98 0.55 0.038 25. LP ( 3) F 2 / 75. BD*( 1)Br 1 - F 4 2.98 0.55 0.038 26. LP ( 1) F 3 / 36. RY*( 5)Br 1 0.64 1.68 0.029 26. LP ( 1) F 3 / 75. BD*( 1)Br 1 - F 4 5.95 1.25 0.081 27. LP ( 2) F 3 / 33. RY*( 2)Br 1 2.90 0.80 0.043 28. LP ( 3) F 3 / 32. RY*( 1)Br 1 2.68 0.83 0.043 28. LP ( 3) F 3 / 73. BD*( 1)Br 1 - F 2 4.50 0.38 0.038 28. LP ( 3) F 3 / 75. BD*( 1)Br 1 - F 4 2.80 0.51 0.035 29. LP ( 1) F 4 / 36. RY*( 5)Br 1 0.64 1.68 0.029 29. LP ( 1) F 4 / 74. BD*( 1)Br 1 - F 3 5.95 1.25 0.081 30. LP ( 2) F 4 / 33. RY*( 2)Br 1 2.90 0.80 0.043 31. LP ( 3) F 4 / 32. RY*( 1)Br 1 2.68 0.83 0.043 31. LP ( 3) F 4 / 73. BD*( 1)Br 1 - F 2 4.50 0.38 0.038 31. LP ( 3) F 4 / 74. BD*( 1)Br 1 - F 3 2.80 0.51 0.035 73. BD*( 1)Br 1 - F 2 / 34. RY*( 3)Br 1 1.81 0.40 0.085 73. BD*( 1)Br 1 - F 2 / 39. RY*( 8)Br 1 0.72 1.08 0.089 73. BD*( 1)Br 1 - F 2 / 74. BD*( 1)Br 1 - F 3 45.18 0.13 0.166 73. BD*( 1)Br 1 - F 2 / 75. BD*( 1)Br 1 - F 4 45.18 0.13 0.166 74. BD*( 1)Br 1 - F 3 / 39. RY*( 8)Br 1 1.14 0.95 0.098 75. BD*( 1)Br 1 - F 4 / 39. RY*( 8)Br 1 1.14 0.95 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Br) 1. BD ( 1)Br 1 - F 2 1.90265 -0.68524 74(g),75(g),73(g),39(g) 42(g) 2. BD ( 1)Br 1 - F 3 1.86456 -0.55823 75(g),73(g),74(g),39(g) 3. BD ( 1)Br 1 - F 4 1.86456 -0.55823 74(g),73(g),75(g),39(g) 4. CR ( 1)Br 1 2.00000 -474.01294 5. CR ( 2)Br 1 2.00000 -60.00426 6. CR ( 3)Br 1 1.99989 -19.86717 7. CR ( 4)Br 1 2.00000 -23.27211 8. CR ( 5)Br 1 2.00000 -40.00967 9. CR ( 6)Br 1 1.99999 -23.28926 10. CR ( 7)Br 1 1.99995 -40.01904 11. CR ( 8)Br 1 1.99999 -23.28848 12. CR ( 9)Br 1 1.99996 -40.01842 48(v),43(v) 13. CR ( 10)Br 1 2.00000 -2.82875 14. CR ( 11)Br 1 2.00000 -2.82777 15. CR ( 12)Br 1 1.99999 -2.84516 16. CR ( 13)Br 1 1.99996 -2.82814 17. CR ( 14)Br 1 1.99985 -2.83843 18. CR ( 1) F 2 1.99999 -24.59669 74(v),75(v) 19. CR ( 1) F 3 1.99999 -24.53691 75(v) 20. CR ( 1) F 4 1.99999 -24.53691 74(v) 21. LP ( 1)Br 1 1.99969 -0.86191 73(g) 22. LP ( 2)Br 1 1.99935 -0.40099 23. LP ( 1) F 2 1.99930 -1.23112 74(v),75(v) 24. LP ( 2) F 2 1.99453 -0.45171 35(v) 25. LP ( 3) F 2 1.96903 -0.44943 74(v),75(v),32(v) 26. LP ( 1) F 3 1.99925 -1.14328 75(v),36(v) 27. LP ( 2) F 3 1.99424 -0.39222 33(v) 28. LP ( 3) F 3 1.93190 -0.40797 73(v),75(v),32(v) 29. LP ( 1) F 4 1.99925 -1.14328 74(v),36(v) 30. LP ( 2) F 4 1.99424 -0.39222 33(v) 31. LP ( 3) F 4 1.93190 -0.40797 73(v),74(v),32(v) 32. RY*( 1)Br 1 0.01455 0.41744 33. RY*( 2)Br 1 0.01129 0.40809 34. RY*( 3)Br 1 0.00624 0.38183 35. RY*( 4)Br 1 0.00550 0.38273 36. RY*( 5)Br 1 0.00193 0.53364 37. RY*( 6)Br 1 0.00044 1.04097 38. RY*( 7)Br 1 0.00018 0.43987 39. RY*( 8)Br 1 0.00013 1.05721 40. RY*( 9)Br 1 0.00000 33.47090 41. RY*( 10)Br 1 0.00000 33.74863 42. RY*( 11)Br 1 0.00000 14.84733 43. RY*( 1) F 2 0.00032 2.00207 44. RY*( 2) F 2 0.00028 1.69769 45. RY*( 3) F 2 0.00023 1.52296 46. RY*( 4) F 2 0.00008 1.39584 47. RY*( 5) F 2 0.00009 1.64223 48. RY*( 6) F 2 0.00004 2.05133 49. RY*( 7) F 2 0.00000 3.45680 50. RY*( 8) F 2 0.00001 1.80587 51. RY*( 9) F 2 0.00001 1.89947 52. RY*( 10) F 2 0.00000 1.40172 53. RY*( 1) F 3 0.00026 1.87617 54. RY*( 2) F 3 0.00019 1.70476 55. RY*( 3) F 3 0.00018 2.08117 56. RY*( 4) F 3 0.00005 1.97022 57. RY*( 5) F 3 0.00002 1.64486 58. RY*( 6) F 3 0.00002 1.45678 59. RY*( 7) F 3 0.00000 1.84876 60. RY*( 8) F 3 0.00000 1.46851 61. RY*( 9) F 3 0.00000 3.47686 62. RY*( 10) F 3 0.00000 1.74568 63. RY*( 1) F 4 0.00026 1.87617 64. RY*( 2) F 4 0.00019 1.70476 65. RY*( 3) F 4 0.00018 2.08117 66. RY*( 4) F 4 0.00005 1.97022 67. RY*( 5) F 4 0.00002 1.64486 68. RY*( 6) F 4 0.00002 1.45678 69. RY*( 7) F 4 0.00000 1.84876 70. RY*( 8) F 4 0.00000 1.46851 71. RY*( 9) F 4 0.00000 3.47686 72. RY*( 10) F 4 0.00000 1.74568 73. BD*( 1)Br 1 - F 2 0.15660 -0.02309 74(g),75(g),34(g),39(g) 74. BD*( 1)Br 1 - F 3 0.17829 0.10525 75(g),73(g),39(g) 75. BD*( 1)Br 1 - F 4 0.17829 0.10525 74(g),73(g),39(g) ------------------------------- Total Lewis 61.44401 ( 99.1032%) Valence non-Lewis 0.51319 ( 0.8277%) Rydberg non-Lewis 0.04280 ( 0.0690%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0066 0.0060 0.0144 10.0977 10.6391 20.3101 Low frequencies --- 225.6956 244.2539 325.5598 Diagonal vibrational polarizability: 6.0601291 16.9793251 8.3455910 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B1 B2 Frequencies -- 225.6956 244.2539 325.5597 Red. masses -- 22.9133 24.4265 19.7579 Frc consts -- 0.6877 0.8586 1.2338 IR Inten -- 12.2233 13.4348 3.0344 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.26 0.30 0.00 0.00 0.00 -0.11 0.00 2 9 0.00 0.00 0.25 0.09 0.00 0.00 0.00 0.80 0.00 3 9 0.00 -0.09 -0.65 -0.67 0.00 0.00 0.00 -0.17 -0.38 4 9 0.00 0.09 -0.65 -0.67 0.00 0.00 0.00 -0.17 0.38 4 5 6 A1 B2 A1 Frequencies -- 559.6816 632.2498 663.8942 Red. masses -- 19.0440 25.4422 22.2241 Frc consts -- 3.5147 5.9921 5.7713 IR Inten -- 2.1630 240.7673 27.8772 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.03 0.00 0.33 0.00 0.00 0.00 -0.23 2 9 0.00 0.00 0.25 0.00 -0.03 0.00 0.00 0.00 0.93 3 9 0.00 0.68 -0.07 0.00 -0.66 0.06 0.00 -0.19 0.01 4 9 0.00 -0.68 -0.07 0.00 -0.66 -0.06 0.00 0.19 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 135.91355 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 175.54695 457.15396 632.70091 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.49339 0.18946 0.13690 Rotational constants (GHZ): 10.28068 3.94778 2.85244 Zero-point vibrational energy 15858.5 (Joules/Mol) 3.79027 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 324.73 351.43 468.41 805.26 909.67 (Kelvin) 955.19 Zero-point correction= 0.006040 (Hartree/Particle) Thermal correction to Energy= 0.010733 Thermal correction to Enthalpy= 0.011677 Thermal correction to Gibbs Free Energy= -0.022023 Sum of electronic and zero-point Energies= -2871.034251 Sum of electronic and thermal Energies= -2871.029559 Sum of electronic and thermal Enthalpies= -2871.028614 Sum of electronic and thermal Free Energies= -2871.062315 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.735 14.143 70.928 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.633 Rotational 0.889 2.981 24.055 Vibrational 4.957 8.181 6.240 Vibration 1 0.650 1.802 1.913 Vibration 2 0.660 1.772 1.772 Vibration 3 0.710 1.624 1.282 Vibration 4 0.915 1.119 0.524 Q Log10(Q) Ln(Q) Total Bot 0.134892D+11 10.129986 23.325155 Total V=0 0.809604D+13 12.908273 29.722396 Vib (Bot) 0.537024D-02 -2.270007 -5.226884 Vib (Bot) 1 0.874303D+00 -0.058338 -0.134329 Vib (Bot) 2 0.801207D+00 -0.096255 -0.221636 Vib (Bot) 3 0.575483D+00 -0.239968 -0.552546 Vib (Bot) 4 0.277784D+00 -0.556293 -1.280911 Vib (V=0) 0.322314D+01 0.508280 1.170357 Vib (V=0) 1 0.150718D+01 0.178164 0.410238 Vib (V=0) 2 0.144442D+01 0.159694 0.367709 Vib (V=0) 3 0.126235D+01 0.101180 0.232976 Vib (V=0) 4 0.107198D+01 0.030188 0.069510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.622801D+08 7.794349 17.947153 Rotational 0.403314D+05 4.605644 10.604886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000106463 0.000000000 0.000000000 2 9 -0.000116738 0.000000000 0.000000000 3 9 0.000005137 0.000000000 0.000027111 4 9 0.000005137 0.000000000 -0.000027111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116738 RMS 0.000046979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116738 RMS 0.000043615 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25254 R2 0.01014 0.21211 R3 0.01014 0.01790 0.21211 A1 0.00666 0.00311 -0.00966 0.15074 A2 0.00666 -0.00966 0.00311 -0.11495 0.15074 A3 0.01332 -0.00655 -0.00655 0.03579 0.03579 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.07157 A4 0.00000 0.07425 D1 0.00000 0.05561 0.04165 ITU= 0 Eigenvalues --- 0.10422 0.11590 0.19200 0.22552 0.26016 Eigenvalues --- 0.26790 Angle between quadratic step and forces= 6.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.06D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33929 -0.00012 0.00000 -0.00047 -0.00047 3.33882 R2 3.47618 0.00003 0.00000 0.00014 0.00014 3.47632 R3 3.47618 0.00003 0.00000 0.00014 0.00014 3.47632 A1 1.50485 0.00000 0.00000 0.00000 0.00000 1.50486 A2 1.50485 0.00000 0.00000 0.00000 0.00000 1.50486 A3 3.00971 -0.00001 0.00000 0.00000 0.00000 3.00971 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-3.147111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7671 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.8395 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8395 -DE/DX = 0.0 ! ! A1 A(2,1,3) 86.2218 -DE/DX = 0.0 ! ! A2 A(2,1,4) 86.2218 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 172.4436 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d,p)|Br1F3|DB2716|09- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||BrF3 optimisation||0,1|Br,0.1553197414,0.87567333,1.5572 0993|F,1.9223970923,0.87567333,1.55720993|F,0.2765338431,0.87567333,3. 3927286775|F,0.2765338431,0.87567333,-0.2783088175||Version=EM64W-G09R evD.01|State=1-A1|HF=-2871.0402914|RMSD=1.536e-009|RMSF=4.698e-005|Zer oPoint=0.0060402|Thermal=0.0107327|Dipole=-0.5322992,0.,0.|DipoleDeriv =1.1521937,0.,0.,0.,0.6912173,0.,0.,0.,2.6965851,-0.578359,0.,0.,0.,-0 .1202426,0.,0.,0.,-0.2972204,-0.2869173,0.,-0.1455434,0.,-0.2854873,0. ,0.0494863,0.,-1.1996824,-0.2869173,0.,0.1455434,0.,-0.2854873,0.,-0.0 494863,0.,-1.1996824|Polar=22.8694737,0.,14.3218014,0.,0.,36.6606184|P G=C02V [C2(F1Br1),SGV(F2)]|NImag=0||0.28882131,0.,0.05228245,0.,0.,0.4 1428746,-0.24241144,0.,0.,0.25254434,0.,0.00365544,0.,0.,0.00053814,0. ,0.,-0.03705230,0.,0.,0.04772113,-0.02320493,0.,-0.03025136,-0.0050664 5,0.,0.02255763,0.02527009,0.,-0.02796894,0.,0.,-0.00209679,0.,0.,0.01 507356,-0.02947079,0.,-0.18861758,0.01049389,0.,-0.00533442,0.01333532 ,0.,0.21116492,-0.02320493,0.,0.03025136,-0.00506645,0.,-0.02255763,0. 00300130,0.,0.00564159,0.02527009,0.,-0.02796894,0.,0.,-0.00209679,0., 0.,0.01499218,0.,0.,0.01507356,0.02947079,0.,-0.18861758,-0.01049389,0 .,-0.00533442,-0.00564159,0.,-0.01721292,-0.01333532,0.,0.21116492||-0 .00010646,0.,0.,0.00011674,0.,0.,-0.00000514,0.,-0.00002711,-0.0000051 4,0.,0.00002711|||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 22:01:05 2017.