Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4276. 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 04-Mar-2016 ****************************************** %chk=H:\1styearlab\AC_HBr_optimisation.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 0. 0.04 H 0. 0. -1.4 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.44 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 0.000000 0.000000 0.040000 2 1 0 0.000000 0.000000 -1.400000 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.040000 2 1 0 0.000000 0.000000 -1.400000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 244.9165329 244.9165329 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 90 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 12.8619460421 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.52D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1205901. 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) = -2572.30622228 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.91811 -61.88066 -56.40204 -56.39801 -56.39801 Alpha occ. eigenvalues -- -8.59330 -6.54779 -6.53434 -6.53434 -2.66368 Alpha occ. eigenvalues -- -2.65948 -2.65948 -2.64881 -2.64881 -0.78467 Alpha occ. eigenvalues -- -0.44208 -0.30129 -0.30129 Alpha virt. eigenvalues -- -0.00549 0.25296 0.40452 0.43049 0.43049 Alpha virt. eigenvalues -- 0.46916 0.46916 0.49427 0.49427 0.60182 Alpha virt. eigenvalues -- 0.95080 1.55240 2.06828 2.06828 2.52412 Alpha virt. eigenvalues -- 8.56977 72.33296 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.91811 -61.88066 -56.40204 -56.39801 -56.39801 1 1 Br 1S 0.99474 -0.42177 -0.00045 0.00000 0.00000 2 2S 0.03175 1.16483 0.00146 0.00000 0.00000 3 3S -0.04156 -0.27164 -0.00101 0.00000 0.00000 4 4S -0.04176 -0.39494 0.00004 0.00000 0.00000 5 5S -0.02402 -0.21012 0.00199 0.00000 0.00000 6 6S -0.01756 -0.15378 -0.00897 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.97715 8 7PY 0.00000 0.00000 0.00000 0.97715 0.00000 9 7PZ -0.00001 -0.00108 0.97697 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.06110 11 8PY 0.00000 0.00000 0.00000 0.06110 0.00000 12 8PZ 0.00001 -0.00002 0.06170 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 -0.01769 14 9PY 0.00000 0.00000 0.00000 -0.01769 0.00000 15 9PZ -0.00008 -0.00064 -0.01953 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00725 17 10PY 0.00000 0.00000 0.00000 0.00725 0.00000 18 10PZ 0.00063 0.00546 0.00872 0.00000 0.00000 19 11XX 0.03963 0.35285 0.00083 0.00000 0.00000 20 11YY 0.03963 0.35285 0.00083 0.00000 0.00000 21 11ZZ 0.03966 0.35314 0.00064 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 24 11YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 25 12XX 0.00990 0.08651 0.00232 0.00000 0.00000 26 12YY 0.00990 0.08651 0.00232 0.00000 0.00000 27 12ZZ 0.00960 0.08396 0.00420 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00006 30 12YZ 0.00000 0.00000 0.00000 0.00006 0.00000 31 2 H 1S -0.00033 -0.00291 -0.00249 0.00000 0.00000 32 2S 0.00112 0.00981 0.00287 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00020 34 3PY 0.00000 0.00000 0.00000 0.00020 0.00000 35 3PZ 0.00024 0.00207 -0.00351 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -8.59330 -6.54779 -6.53434 -6.53434 -2.66368 1 1 Br 1S 0.16795 0.00110 0.00000 0.00000 -0.00055 2 2S -0.93889 -0.00656 0.00000 0.00000 0.00349 3 3S 0.86118 0.00714 0.00000 0.00000 -0.00403 4 4S 1.24556 0.00760 0.00000 0.00000 -0.00592 5 5S 0.30483 -0.00008 0.00000 0.00000 0.00035 6 6S 0.22615 0.00815 0.00000 0.00000 0.00893 7 7PX 0.00000 0.00000 -0.43174 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 -0.43174 0.00000 9 7PZ 0.00275 -0.43152 0.00000 0.00000 -0.00136 10 8PX 0.00000 0.00000 1.05967 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 1.05967 0.00000 12 8PZ -0.00673 1.05887 0.00000 0.00000 0.00355 13 9PX 0.00000 0.00000 0.02618 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.02618 0.00000 15 9PZ 0.00066 0.02841 0.00000 0.00000 -0.00031 16 10PX 0.00000 0.00000 -0.00600 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 -0.00600 0.00000 18 10PZ -0.00797 -0.00787 0.00000 0.00000 -0.00202 19 11XX -0.43630 -0.00195 0.00000 0.00000 -0.49583 20 11YY -0.43630 -0.00195 0.00000 0.00000 -0.49583 21 11ZZ -0.43402 -0.00619 0.00000 0.00000 0.99710 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 -0.00260 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 -0.00260 0.00000 25 12XX -0.12567 -0.00241 0.00000 0.00000 -0.01328 26 12YY -0.12567 -0.00241 0.00000 0.00000 -0.01328 27 12ZZ -0.12198 -0.00327 0.00000 0.00000 0.01921 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 31 2 H 1S 0.00430 0.00149 0.00000 0.00000 0.00444 32 2S -0.01451 -0.00280 0.00000 0.00000 -0.00357 33 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 -0.00011 0.00000 35 3PZ -0.00258 0.00161 0.00000 0.00000 0.00345 11 12 13 14 15 O O O O O Eigenvalues -- -2.65948 -2.65948 -2.64881 -2.64881 -0.78467 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.05115 2 2S 0.00000 0.00000 0.00000 0.00000 -0.33145 3 3S 0.00000 0.00000 0.00000 0.00000 0.38283 4 4S 0.00000 0.00000 0.00000 0.00000 0.68600 5 5S 0.00000 0.00000 0.00000 0.00000 -0.57751 6 6S 0.00000 0.00000 0.00000 0.00000 -0.33811 7 7PX -0.00122 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 -0.00122 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.01533 10 8PX 0.00322 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00322 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04663 13 9PX -0.00104 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 -0.00104 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.08180 16 10PX 0.00019 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00019 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.02483 19 11XX 0.00000 0.00000 0.00000 0.86234 -0.18182 20 11YY 0.00000 0.00000 0.00000 -0.86234 -0.18182 21 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.15538 22 11XY 0.00000 0.00000 0.99575 0.00000 0.00000 23 11XZ 0.99558 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.99558 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 0.00000 0.01802 -0.04310 26 12YY 0.00000 0.00000 0.00000 -0.01802 -0.04310 27 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.08683 28 12XY 0.00000 0.00000 0.02081 0.00000 0.00000 29 12XZ 0.02152 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.02152 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.13543 32 2S 0.00000 0.00000 0.00000 0.00000 -0.05397 33 3PX -0.00046 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 -0.00046 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01502 16 17 18 19 20 O O O V V Eigenvalues -- -0.44208 -0.30129 -0.30129 -0.00549 0.25296 1 1 Br 1S -0.01631 0.00000 0.00000 0.01483 0.02230 2 2S 0.10610 0.00000 0.00000 -0.10041 -0.18947 3 3S -0.12330 0.00000 0.00000 0.12403 0.30928 4 4S -0.22540 0.00000 0.00000 0.21062 0.28231 5 5S 0.15602 0.00000 0.00000 -0.17836 -2.46420 6 6S 0.29628 0.00000 0.00000 -0.51714 4.79905 7 7PX 0.00000 0.10958 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.10958 0.00000 0.00000 9 7PZ 0.08817 0.00000 0.00000 0.06763 -0.01190 10 8PX 0.00000 -0.33763 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.33763 0.00000 0.00000 12 8PZ -0.27051 0.00000 0.00000 -0.21003 0.03667 13 9PX 0.00000 0.60966 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.60966 0.00000 0.00000 15 9PZ 0.48359 0.00000 0.00000 0.39205 -0.04734 16 10PX 0.00000 0.53269 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.53269 0.00000 0.00000 18 10PZ 0.28085 0.00000 0.00000 0.84510 -0.27023 19 11XX 0.04013 0.00000 0.00000 -0.02929 -0.18715 20 11YY 0.04013 0.00000 0.00000 -0.02929 -0.18715 21 11ZZ 0.08553 0.00000 0.00000 -0.11111 -0.07855 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00629 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00629 0.00000 0.00000 25 12XX 0.02344 0.00000 0.00000 -0.07527 -0.93539 26 12YY 0.02344 0.00000 0.00000 -0.07527 -0.93539 27 12ZZ -0.05954 0.00000 0.00000 0.06158 -1.35191 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 -0.02446 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 -0.02446 0.00000 0.00000 31 2 H 1S -0.28602 0.00000 0.00000 0.25513 -0.16049 32 2S -0.23907 0.00000 0.00000 1.23012 -0.30119 33 3PX 0.00000 0.01428 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.01428 0.00000 0.00000 35 3PZ -0.01282 0.00000 0.00000 -0.00688 0.01335 21 22 23 24 25 V V V V V Eigenvalues -- 0.40452 0.43049 0.43049 0.46916 0.46916 1 1 Br 1S 0.00963 0.00000 0.00000 0.00000 0.00000 2 2S -0.07568 0.00000 0.00000 0.00000 0.00000 3 3S 0.11435 0.00000 0.00000 0.00000 0.00000 4 4S 0.12978 0.00000 0.00000 0.00000 0.00000 5 5S -0.92897 0.00000 0.00000 0.00000 0.00000 6 6S 1.93404 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00986 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00986 0.00000 0.00000 9 7PZ -0.07413 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 -0.03130 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.03130 0.00000 0.00000 12 8PZ 0.23851 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.08639 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.08639 0.00000 0.00000 15 9PZ -0.80232 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 -0.04256 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.04256 0.00000 0.00000 18 10PZ 0.49082 0.00000 0.00000 0.00000 0.00000 19 11XX 0.00542 0.00000 0.00000 -0.18927 0.00000 20 11YY 0.00542 0.00000 0.00000 0.18927 0.00000 21 11ZZ -0.17401 0.00000 0.00000 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 -0.21855 23 11XZ 0.00000 -0.21633 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 -0.21633 0.00000 0.00000 25 12XX -0.63242 0.00000 0.00000 0.88269 0.00000 26 12YY -0.63242 0.00000 0.00000 -0.88269 0.00000 27 12ZZ 0.23110 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 1.01924 29 12XZ 0.00000 1.00091 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 1.00091 0.00000 0.00000 31 2 H 1S 0.34617 0.00000 0.00000 0.00000 0.00000 32 2S -0.90012 0.00000 0.00000 0.00000 0.00000 33 3PX 0.00000 -0.06054 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 -0.06054 0.00000 0.00000 35 3PZ 0.02919 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.49427 0.49427 0.60182 0.95080 1.55240 1 1 Br 1S 0.00000 0.00000 0.01049 0.01043 -0.06347 2 2S 0.00000 0.00000 -0.07245 -0.05201 0.31109 3 3S 0.00000 0.00000 0.09177 0.02696 -0.12669 4 4S 0.00000 0.00000 0.15896 0.18749 -1.29363 5 5S 0.00000 0.00000 -1.35323 0.25979 -0.30270 6 6S 0.00000 0.00000 2.96156 -1.11966 5.86360 7 7PX 0.12507 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.12507 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.09713 0.01264 0.01342 10 8PX -0.40243 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 -0.40243 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.31359 -0.03876 -0.04380 13 9PX 1.32932 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 1.32932 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 1.10288 -0.01882 0.13786 16 10PX -1.25055 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 -1.25055 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 -1.95513 0.38351 -0.26962 19 11XX 0.00000 0.00000 0.01041 -0.08275 0.02699 20 11YY 0.00000 0.00000 0.01041 -0.08275 0.02699 21 11ZZ 0.00000 0.00000 -0.14605 0.14572 0.03358 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.01196 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.01196 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 -0.70294 0.79421 -2.35559 26 12YY 0.00000 0.00000 -0.70294 0.79421 -2.35559 27 12ZZ 0.00000 0.00000 0.25205 -0.50088 -2.41958 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ -0.05326 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 -0.05326 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.35243 1.23545 0.41348 32 2S 0.00000 0.00000 -1.98738 -0.45460 -0.59439 33 3PX 0.00238 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00238 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 -0.05639 -0.02245 0.04027 31 32 33 34 35 V V V V V Eigenvalues -- 2.06828 2.06828 2.52412 8.56977 72.33296 1 1 Br 1S 0.00000 0.00000 0.00498 0.11333 -0.93107 2 2S 0.00000 0.00000 -0.05907 -1.83103 -3.26322 3 3S 0.00000 0.00000 0.13885 5.56992 9.97936 4 4S 0.00000 0.00000 0.00046 -1.94468 19.63944 5 5S 0.00000 0.00000 0.16883 2.39095 8.26466 6 6S 0.00000 0.00000 -0.40272 3.02888 5.00520 7 7PX 0.00000 -0.00358 0.00000 0.00000 0.00000 8 7PY -0.00358 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.04762 0.00069 0.00022 10 8PX 0.00000 0.01076 0.00000 0.00000 0.00000 11 8PY 0.01076 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.15779 -0.00217 -0.00075 13 9PX 0.00000 0.01472 0.00000 0.00000 0.00000 14 9PY 0.01472 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.43384 0.01411 0.01538 16 10PX 0.00000 -0.15432 0.00000 0.00000 0.00000 17 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0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.07372 0.00019 0.00019 32 2S 0.00000 0.00000 0.08477 0.00255 0.00255 33 3PX 0.00194 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00194 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00089 0.00004 0.00004 21 22 23 24 25 21 11ZZ 2.68072 22 11XY 0.00000 1.98302 23 11XZ 0.00000 0.00000 1.98247 24 11YZ 0.00000 0.00000 0.00000 1.98247 25 12XX 0.01049 0.00000 0.00000 0.00000 0.05259 26 12YY 0.01049 0.00000 0.00000 0.00000 0.01710 27 12ZZ 0.04298 0.00000 0.00000 0.00000 0.01653 28 12XY 0.00000 0.00806 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00827 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00827 0.00000 31 2 H 1S -0.00015 0.00000 0.00000 0.00000 -0.00021 32 2S -0.00145 0.00000 0.00000 0.00000 -0.00034 33 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 35 3PZ 0.00070 0.00000 0.00000 0.00000 0.00007 26 27 28 29 30 26 12YY 0.05259 27 12ZZ 0.01653 0.06700 28 12XY 0.00000 0.00000 0.00087 29 12XZ 0.00000 0.00000 0.00000 0.00212 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00212 31 2 H 1S -0.00021 0.02705 0.00000 0.00000 0.00000 32 2S -0.00034 0.02397 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00017 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00017 35 3PZ 0.00007 0.00152 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.20041 32 2S 0.09949 0.12081 33 3PX 0.00000 0.00000 0.00041 34 3PY 0.00000 0.00000 0.00000 0.00041 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00086 Gross orbital populations: 1 1 1 Br 1S 2.00255 2 2S 2.18173 3 3S 0.74371 4 4S 1.67466 5 5S 1.18674 6 6S 0.82421 7 7PX 1.99748 8 7PY 1.99748 9 7PZ 1.99644 10 8PX 1.99424 11 8PY 1.99424 12 8PZ 1.99120 13 9PX 1.04545 14 9PY 1.04545 15 9PZ 0.74583 16 10PX 0.95779 17 10PY 0.95779 18 10PZ 0.48194 19 11XX 1.05485 20 11YY 1.05485 21 11ZZ 1.05386 22 11XY 1.99108 23 11XZ 1.99074 24 11YZ 1.99074 25 12XX 0.04607 26 12YY 0.04607 27 12ZZ 0.11282 28 12XY 0.00892 29 12XZ 0.01056 30 12YZ 0.01056 31 2 H 1S 0.46343 32 2S 0.32992 33 3PX 0.00373 34 3PY 0.00373 35 3PZ 0.00911 Condensed to atoms (all electrons): 1 2 1 Br 34.902014 0.288054 2 H 0.288054 0.521878 Mulliken charges: 1 1 Br -0.190068 2 H 0.190068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.000000 Electronic spatial extent (au): = 47.7930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0116 Tot= 1.0116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6188 YY= -19.6188 ZZ= -15.3623 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4188 YY= -1.4188 ZZ= 2.8377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5111 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3205 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2844 YYYY= -22.2844 ZZZZ= -20.2831 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4281 XXZZ= -8.0349 YYZZ= -8.0349 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.286194604212D+01 E-N=-6.160780675248D+03 KE= 2.556657179203D+03 Symmetry A1 KE= 1.845331681077D+03 Symmetry A2 KE= 4.281193297952D+01 Symmetry B1 KE= 3.342567825731D+02 Symmetry B2 KE= 3.342567825731D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.918108 583.616822 2 O -61.880656 119.632226 3 O -56.402045 117.118570 4 O -56.398007 117.150639 5 O -56.398007 117.150639 6 O -8.593303 27.627002 7 O -6.547789 26.127259 8 O -6.534345 26.152180 9 O -6.534345 26.152180 10 O -2.663679 21.387462 11 O -2.659476 21.399738 12 O -2.659476 21.399738 13 O -2.648815 21.405966 14 O -2.648814 21.405967 15 O -0.784671 3.615492 16 O -0.442079 2.135040 17 O -0.301291 2.425835 18 O -0.301291 2.425835 19 V -0.005489 1.723404 20 V 0.252955 1.462904 21 V 0.404524 2.218438 22 V 0.430491 2.080693 23 V 0.430491 2.080693 24 V 0.469160 2.086941 25 V 0.469160 2.086941 26 V 0.494266 3.403540 27 V 0.494266 3.403540 28 V 0.601824 2.998680 29 V 0.950798 2.699429 30 V 1.552399 6.346596 31 V 2.068283 2.982678 32 V 2.068283 2.982678 33 V 2.524122 3.922783 34 V 8.569773 33.180862 35 V 72.332958 334.132041 Total kinetic energy from orbitals= 2.556657179203D+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: Title Card Required Storage needed: 4079 in NPA, 5643 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 1S) 2.00000 -476.75006 2 Br 1 S Cor( 2S) 1.99997 -59.14765 3 Br 1 S Cor( 3S) 1.99989 -17.19998 4 Br 1 S Val( 4S) 1.89706 -0.98241 5 Br 1 S Ryd( 5S) 0.00095 0.81693 6 Br 1 S Ryd( 6S) 0.00000 7.02933 7 Br 1 S Ryd( 7S) 0.00000 10.35144 8 Br 1 S Ryd( 8S) 0.00000 64.40162 9 Br 1 px Cor( 2p) 2.00000 -52.26553 10 Br 1 px Cor( 3p) 2.00000 -10.66092 11 Br 1 px Val( 4p) 1.99780 -0.30615 12 Br 1 px Ryd( 5p) 0.00037 0.49561 13 Br 1 py Cor( 2p) 2.00000 -52.26553 14 Br 1 py Cor( 3p) 2.00000 -10.66092 15 Br 1 py Val( 4p) 1.99780 -0.30615 16 Br 1 py Ryd( 5p) 0.00037 0.49561 17 Br 1 pz Cor( 2p) 1.99999 -52.27036 18 Br 1 pz Cor( 3p) 1.99990 -10.67071 19 Br 1 pz Val( 4p) 1.29873 -0.27402 20 Br 1 pz Ryd( 5p) 0.00247 0.58942 21 Br 1 dxy Cor( 3d) 2.00000 -2.64881 22 Br 1 dxy Ryd( 4d) 0.00000 0.46916 23 Br 1 dxz Cor( 3d) 2.00000 -2.65950 24 Br 1 dxz Ryd( 4d) 0.00131 0.48272 25 Br 1 dyz Cor( 3d) 2.00000 -2.65950 26 Br 1 dyz Ryd( 4d) 0.00131 0.48272 27 Br 1 dx2y2 Cor( 3d) 2.00000 -2.64881 28 Br 1 dx2y2 Ryd( 4d) 0.00000 0.46916 29 Br 1 dz2 Cor( 3d) 1.99974 -2.66308 30 Br 1 dz2 Ryd( 4d) 0.00902 0.80378 31 H 2 S Val( 1S) 0.79000 -0.17103 32 H 2 S Ryd( 2S) 0.00045 0.60731 33 H 2 px Ryd( 2p) 0.00051 2.01370 34 H 2 py Ryd( 2p) 0.00051 2.01370 35 H 2 pz Ryd( 2p) 0.00185 2.48098 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.20668 27.99947 7.19139 0.01581 35.20668 H 2 0.20668 0.00000 0.79000 0.00332 0.79332 ======================================================================= * Total * 0.00000 27.99947 7.98139 0.01914 36.00000 Natural Population -------------------------------------------------------- Core 27.99947 ( 99.9981% of 28) Valence 7.98139 ( 99.7674% of 8) Natural Minimal Basis 35.98086 ( 99.9468% of 36) Natural Rydberg Basis 0.01914 ( 0.0532% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.90)4p( 5.29)4d( 0.01) H 2 1S( 0.79) 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 35.99814 0.00186 14 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 27.99947 ( 99.998% of 28) Valence Lewis 7.99867 ( 99.983% of 8) ================== ============================ Total Lewis 35.99814 ( 99.995% of 36) ----------------------------------------------------- Valence non-Lewis 0.00025 ( 0.001% of 36) Rydberg non-Lewis 0.00161 ( 0.004% of 36) ================== ============================ Total non-Lewis 0.00186 ( 0.005% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Br 1 - H 2 ( 60.42%) 0.7773*Br 1 s( 12.89%)p 6.70( 86.38%)d 0.06( 0.73%) 0.0000 0.0000 0.0000 -0.3579 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9284 0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0856 ( 39.58%) 0.6291* H 2 s( 99.78%)p 0.00( 0.22%) -0.9989 0.0000 0.0000 0.0000 -0.0472 2. (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 3. (1.99997) 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 4. (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 5. (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 6. (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 7. (2.00000) 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 8. (2.00000) 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 9. (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 10. (1.99990) 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 11. (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 12. (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 13. (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 14. (2.00000) 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 15. (1.99974) 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 16. (1.99969) LP ( 1)Br 1 s( 87.13%)p 0.15( 12.87%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.9334 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3586 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 17. (1.99949) LP ( 2)Br 1 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99949) LP ( 3)Br 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0000 0.0000 0.0000 0.0000 19. (0.00004) RY*( 1)Br 1 s( 0.26%)p99.99( 44.25%)d99.99( 55.48%) 20. (0.00000) RY*( 2)Br 1 s( 99.69%)p 0.00( 0.11%)d 0.00( 0.20%) 21. (0.00001) RY*( 3)Br 1 s( 0.51%)p99.99( 56.10%)d84.85( 43.39%) 22. (0.00000) RY*( 4)Br 1 s( 99.90%)p 0.00( 0.04%)d 0.00( 0.06%) 23. (0.00000) RY*( 5)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 7)Br 1 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.02%) 26. (0.00000) RY*( 8)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 9)Br 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 28. (0.00000) RY*(10)Br 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 29. (0.00000) RY*(11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(12)Br 1 s( 99.74%)p 0.00( 0.14%)d 0.00( 0.12%) 31. (0.00051) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 32. (0.00051) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 33. (0.00045) RY*( 3) H 2 s( 99.69%)p 0.00( 0.31%) -0.0027 0.9984 0.0000 0.0000 0.0558 34. (0.00008) RY*( 4) H 2 s( 0.53%)p99.99( 99.47%) 35. (0.00025) BD*( 1)Br 1 - H 2 ( 39.58%) 0.6291*Br 1 s( 12.89%)p 6.70( 86.38%)d 0.06( 0.73%) 0.0000 0.0000 0.0000 0.3579 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9284 -0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0856 ( 60.42%) -0.7773* H 2 s( 99.78%)p 0.00( 0.22%) 0.9989 0.0000 0.0000 0.0000 0.0472 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 ======================================================================================== 17. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3)Br 1 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 2)Br 1 / 33. RY*( 3) H 2 1.58 59.75 0.274 4. CR ( 3)Br 1 / 33. RY*( 3) H 2 2.07 17.81 0.171 16. LP ( 1)Br 1 / 33. RY*( 3) H 2 0.88 1.53 0.033 17. LP ( 2)Br 1 / 31. RY*( 1) H 2 0.74 2.32 0.037 18. LP ( 3)Br 1 / 32. RY*( 2) H 2 0.74 2.32 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HBr) 1. BD ( 1)Br 1 - H 2 2.00000 -0.60835 2. CR ( 1)Br 1 2.00000 -476.75006 3. CR ( 2)Br 1 1.99997 -59.14770 33(v) 4. CR ( 3)Br 1 1.99989 -17.20010 33(v) 5. CR ( 4)Br 1 2.00000 -52.26553 6. CR ( 5)Br 1 2.00000 -10.66092 7. CR ( 6)Br 1 2.00000 -52.26553 8. CR ( 7)Br 1 2.00000 -10.66092 9. CR ( 8)Br 1 1.99999 -52.27036 10. CR ( 9)Br 1 1.99990 -10.67070 11. CR ( 10)Br 1 2.00000 -2.64881 12. CR ( 11)Br 1 2.00000 -2.65950 13. CR ( 12)Br 1 2.00000 -2.65950 14. CR ( 13)Br 1 2.00000 -2.64881 15. CR ( 14)Br 1 1.99974 -2.66308 16. LP ( 1)Br 1 1.99969 -0.91805 33(v) 17. LP ( 2)Br 1 1.99949 -0.30656 31(v) 18. LP ( 3)Br 1 1.99949 -0.30656 32(v) 19. RY*( 1)Br 1 0.00004 0.61180 20. RY*( 2)Br 1 0.00000 6.94162 21. RY*( 3)Br 1 0.00001 0.70880 22. RY*( 4)Br 1 0.00000 64.50164 23. RY*( 5)Br 1 0.00000 0.49573 24. RY*( 6)Br 1 0.00000 0.49573 25. RY*( 7)Br 1 0.00000 10.39623 26. RY*( 8)Br 1 0.00000 0.46916 27. RY*( 9)Br 1 0.00000 0.48300 28. RY*( 10)Br 1 0.00000 0.48300 29. RY*( 11)Br 1 0.00000 0.46916 30. RY*( 12)Br 1 0.00000 0.81357 31. RY*( 1) H 2 0.00051 2.01370 32. RY*( 2) H 2 0.00051 2.01370 33. RY*( 3) H 2 0.00045 0.60722 34. RY*( 4) H 2 0.00008 2.47803 35. BD*( 1)Br 1 - H 2 0.00025 0.12102 ------------------------------- Total Lewis 35.99814 ( 99.9948%) Valence non-Lewis 0.00025 ( 0.0007%) Rydberg non-Lewis 0.00161 ( 0.0045%) ------------------------------- Total unit 1 36.00000 (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 0.000000000 0.000000000 -0.010439921 2 1 0.000000000 0.000000000 0.010439921 ------------------------------------------------------------------- Cartesian Forces: Max 0.010439921 RMS 0.006027491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010439921 RMS 0.010439921 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 R1 0.21398 ITU= 0 Eigenvalues --- 0.21398 RFO step: Lambda=-5.08158507D-04 EMin= 2.13976000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03441811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72121 -0.01044 0.00000 -0.04867 -0.04867 2.67253 Item Value Threshold Converged? Maximum Force 0.010440 0.000450 NO RMS Force 0.010440 0.000300 NO Maximum Displacement 0.024337 0.001800 NO RMS Displacement 0.034418 0.001200 NO Predicted change in Energy=-2.546812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.027121 2 1 0 0.000000 0.000000 -1.387121 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.039285 2 1 0 0.000000 0.000000 -1.374958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 253.9190573 253.9190573 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 90 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 13.0961994450 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.52D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\AC_HBr_optimisation.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) 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=1205901. 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) = -2572.30644021 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0061 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 0.000000000 0.000000000 0.001771208 2 1 0.000000000 0.000000000 -0.001771208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771208 RMS 0.001022608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001771208 RMS 0.001771208 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= -2.18D-04 DEPred=-2.55D-04 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 5.0454D-01 1.4602D-01 Trust test= 8.56D-01 RLast= 4.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.25087 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25087 RFO step: Lambda= 0.00000000D+00 EMin= 2.50872953D-01 Quartic linear search produced a step of -0.13669. Iteration 1 RMS(Cart)= 0.00470469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67253 0.00177 0.00665 0.00000 0.00665 2.67918 Item Value Threshold Converged? Maximum Force 0.001771 0.000450 NO RMS Force 0.001771 0.000300 NO Maximum Displacement 0.003327 0.001800 NO RMS Displacement 0.004705 0.001200 NO Predicted change in Energy=-6.231774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.028882 2 1 0 0.000000 0.000000 -1.388882 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.039382 2 1 0 0.000000 0.000000 -1.378381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 252.6594666 252.6594666 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 90 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 13.0636765615 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.52D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\AC_HBr_optimisation.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1205901. 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) = -2572.30644608 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0061 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 0.000000000 0.000000000 -0.000001357 2 1 0.000000000 0.000000000 0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001357 RMS 0.000000783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001357 RMS 0.000001357 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 2 3 DE= -5.87D-06 DEPred=-6.23D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-03 DXNew= 5.0454D-01 1.9960D-02 Trust test= 9.42D-01 RLast= 6.65D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.26641 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.26641 RFO step: Lambda= 0.00000000D+00 EMin= 2.66413283D-01 Quartic linear search produced a step of -0.00077. Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67918 0.00000 -0.00001 0.00000 -0.00001 2.67918 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.455694D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.028882 2 1 0 0.000000 0.000000 -1.388882 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.039382 2 1 0 0.000000 0.000000 -1.378381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 252.6594666 252.6594666 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.91768 -61.88029 -56.40164 -56.39761 -56.39761 Alpha occ. eigenvalues -- -8.59310 -6.54752 -6.53417 -6.53417 -2.66350 Alpha occ. eigenvalues -- -2.65924 -2.65924 -2.64866 -2.64866 -0.78746 Alpha occ. eigenvalues -- -0.44443 -0.30166 -0.30166 Alpha virt. eigenvalues -- 0.00125 0.25188 0.40261 0.42976 0.42976 Alpha virt. eigenvalues -- 0.46890 0.46890 0.49412 0.49412 0.60455 Alpha virt. eigenvalues -- 0.96436 1.55291 2.07374 2.07374 2.53522 Alpha virt. eigenvalues -- 8.57355 72.38528 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.91768 -61.88029 -56.40164 -56.39761 -56.39761 1 1 Br 1S 0.99474 -0.42176 -0.00047 0.00000 0.00000 2 2S 0.03176 1.16489 0.00140 0.00000 0.00000 3 3S -0.04160 -0.27184 -0.00077 0.00000 0.00000 4 4S -0.04180 -0.39513 0.00023 0.00000 0.00000 5 5S -0.02404 -0.21022 0.00226 0.00000 0.00000 6 6S -0.01762 -0.15422 -0.00899 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.97714 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.97714 9 7PZ -0.00001 -0.00108 0.97695 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.06110 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.06110 12 8PZ 0.00001 -0.00007 0.06175 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 -0.01769 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.01769 15 9PZ -0.00006 -0.00049 -0.01972 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00724 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00724 18 10PZ 0.00065 0.00569 0.00869 0.00000 0.00000 19 11XX 0.03967 0.35305 0.00059 0.00000 0.00000 20 11YY 0.03967 0.35305 0.00059 0.00000 0.00000 21 11ZZ 0.03970 0.35335 0.00041 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 25 12XX 0.00992 0.08664 0.00223 0.00000 0.00000 26 12YY 0.00992 0.08664 0.00223 0.00000 0.00000 27 12ZZ 0.00959 0.08378 0.00439 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00007 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00007 31 2 H 1S -0.00031 -0.00274 -0.00278 0.00000 0.00000 32 2S 0.00116 0.01017 0.00286 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00025 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00025 35 3PZ 0.00029 0.00244 -0.00369 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -8.59310 -6.54752 -6.53417 -6.53417 -2.66350 1 1 Br 1S 0.16794 0.00113 0.00000 0.00000 -0.00056 2 2S -0.93891 -0.00668 0.00000 0.00000 0.00352 3 3S 0.86127 0.00723 0.00000 0.00000 -0.00406 4 4S 1.24560 0.00776 0.00000 0.00000 -0.00601 5 5S 0.30483 -0.00016 0.00000 0.00000 0.00026 6 6S 0.22672 0.00825 0.00000 0.00000 0.00940 7 7PX 0.00000 0.00000 0.00000 -0.43174 0.00000 8 7PY 0.00000 0.00000 -0.43174 0.00000 0.00000 9 7PZ 0.00278 -0.43151 0.00000 0.00000 -0.00141 10 8PX 0.00000 0.00000 0.00000 1.05966 0.00000 11 8PY 0.00000 0.00000 1.05966 0.00000 0.00000 12 8PZ -0.00677 1.05884 0.00000 0.00000 0.00366 13 9PX 0.00000 0.00000 0.00000 0.02620 0.00000 14 9PY 0.00000 0.00000 0.02620 0.00000 0.00000 15 9PZ 0.00044 0.02851 0.00000 0.00000 -0.00031 16 10PX 0.00000 0.00000 0.00000 -0.00600 0.00000 17 10PY 0.00000 0.00000 -0.00600 0.00000 0.00000 18 10PZ -0.00831 -0.00789 0.00000 0.00000 -0.00207 19 11XX -0.43637 -0.00195 0.00000 0.00000 -0.49578 20 11YY -0.43637 -0.00195 0.00000 0.00000 -0.49578 21 11ZZ -0.43413 -0.00629 0.00000 0.00000 0.99708 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 -0.00264 0.00000 24 11YZ 0.00000 0.00000 -0.00264 0.00000 0.00000 25 12XX -0.12580 -0.00240 0.00000 0.00000 -0.01338 26 12YY -0.12580 -0.00240 0.00000 0.00000 -0.01338 27 12ZZ -0.12169 -0.00337 0.00000 0.00000 0.01903 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 30 12YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 31 2 H 1S 0.00408 0.00161 0.00000 0.00000 0.00502 32 2S -0.01503 -0.00285 0.00000 0.00000 -0.00382 33 3PX 0.00000 0.00000 0.00000 -0.00013 0.00000 34 3PY 0.00000 0.00000 -0.00013 0.00000 0.00000 35 3PZ -0.00309 0.00163 0.00000 0.00000 0.00365 11 12 13 14 15 O O O O O Eigenvalues -- -2.65924 -2.65924 -2.64866 -2.64866 -0.78746 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.05099 2 2S 0.00000 0.00000 0.00000 0.00000 -0.33037 3 3S 0.00000 0.00000 0.00000 0.00000 0.38155 4 4S 0.00000 0.00000 0.00000 0.00000 0.68370 5 5S 0.00000 0.00000 0.00000 0.00000 -0.57580 6 6S 0.00000 0.00000 0.00000 0.00000 -0.33428 7 7PX -0.00125 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 -0.00125 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.01617 10 8PX 0.00329 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00329 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04916 13 9PX -0.00110 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 -0.00110 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.08575 16 10PX 0.00021 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00021 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.02535 19 11XX 0.00000 0.00000 0.00000 0.86234 -0.18174 20 11YY 0.00000 0.00000 0.00000 -0.86234 -0.18174 21 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.15387 22 11XY 0.00000 0.00000 0.99574 0.00000 0.00000 23 11XZ 0.99558 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.99558 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 0.00000 0.01804 -0.04275 26 12YY 0.00000 0.00000 0.00000 -0.01804 -0.04275 27 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.08667 28 12XY 0.00000 0.00000 0.02083 0.00000 0.00000 29 12XZ 0.02154 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.02154 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14110 32 2S 0.00000 0.00000 0.00000 0.00000 -0.05460 33 3PX -0.00055 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01583 16 17 18 19 20 O O O V V Eigenvalues -- -0.44443 -0.30166 -0.30166 0.00125 0.25188 1 1 Br 1S -0.01672 0.00000 0.00000 0.01503 0.02209 2 2S 0.10874 0.00000 0.00000 -0.10178 -0.18780 3 3S -0.12632 0.00000 0.00000 0.12577 0.30671 4 4S -0.23099 0.00000 0.00000 0.21349 0.27949 5 5S 0.15947 0.00000 0.00000 -0.17823 -2.45275 6 6S 0.30468 0.00000 0.00000 -0.55141 4.78435 7 7PX 0.00000 0.00000 0.10958 0.00000 0.00000 8 7PY 0.00000 0.10958 0.00000 0.00000 0.00000 9 7PZ 0.08856 0.00000 0.00000 0.06662 -0.01122 10 8PX 0.00000 0.00000 -0.33763 0.00000 0.00000 11 8PY 0.00000 -0.33763 0.00000 0.00000 0.00000 12 8PZ -0.27166 0.00000 0.00000 -0.20695 0.03448 13 9PX 0.00000 0.00000 0.60966 0.00000 0.00000 14 9PY 0.00000 0.60966 0.00000 0.00000 0.00000 15 9PZ 0.48506 0.00000 0.00000 0.38680 -0.03877 16 10PX 0.00000 0.00000 0.53252 0.00000 0.00000 17 10PY 0.00000 0.53252 0.00000 0.00000 0.00000 18 10PZ 0.27878 0.00000 0.00000 0.86897 -0.28626 19 11XX 0.04102 0.00000 0.00000 -0.02918 -0.18676 20 11YY 0.04102 0.00000 0.00000 -0.02918 -0.18676 21 11ZZ 0.08778 0.00000 0.00000 -0.11368 -0.07567 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00654 0.00000 0.00000 24 11YZ 0.00000 0.00654 0.00000 0.00000 0.00000 25 12XX 0.02382 0.00000 0.00000 -0.07666 -0.92798 26 12YY 0.02382 0.00000 0.00000 -0.07666 -0.92798 27 12ZZ -0.05956 0.00000 0.00000 0.06290 -1.35266 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 -0.02525 0.00000 0.00000 30 12YZ 0.00000 -0.02525 0.00000 0.00000 0.00000 31 2 H 1S -0.28611 0.00000 0.00000 0.25176 -0.16361 32 2S -0.23461 0.00000 0.00000 1.26869 -0.30011 33 3PX 0.00000 0.00000 0.01463 0.00000 0.00000 34 3PY 0.00000 0.01463 0.00000 0.00000 0.00000 35 3PZ -0.01255 0.00000 0.00000 -0.00568 0.01390 21 22 23 24 25 V V V V V Eigenvalues -- 0.40261 0.42976 0.42976 0.46890 0.46890 1 1 Br 1S 0.00991 0.00000 0.00000 0.00000 0.00000 2 2S -0.07818 0.00000 0.00000 0.00000 0.00000 3 3S 0.11866 0.00000 0.00000 0.00000 0.00000 4 4S 0.13297 0.00000 0.00000 0.00000 0.00000 5 5S -0.96590 0.00000 0.00000 0.00000 0.00000 6 6S 2.02516 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00940 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00940 0.00000 0.00000 9 7PZ -0.07447 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 -0.02981 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.02981 0.00000 0.00000 12 8PZ 0.23956 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.08097 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.08097 0.00000 0.00000 15 9PZ -0.80582 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 -0.03607 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.03607 0.00000 0.00000 18 10PZ 0.48282 0.00000 0.00000 0.00000 0.00000 19 11XX 0.00187 0.00000 0.00000 -0.18929 0.00000 20 11YY 0.00187 0.00000 0.00000 0.18929 0.00000 21 11ZZ -0.17316 0.00000 0.00000 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 -0.21857 23 11XZ 0.00000 -0.21642 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 -0.21642 0.00000 0.00000 25 12XX -0.64200 0.00000 0.00000 0.88268 0.00000 26 12YY -0.64200 0.00000 0.00000 -0.88268 0.00000 27 12ZZ 0.19835 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 1.01924 29 12XZ 0.00000 1.00070 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 1.00070 0.00000 0.00000 31 2 H 1S 0.34777 0.00000 0.00000 0.00000 0.00000 32 2S -0.92775 0.00000 0.00000 0.00000 0.00000 33 3PX 0.00000 -0.05990 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 -0.05990 0.00000 0.00000 35 3PZ 0.02663 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.49412 0.49412 0.60455 0.96436 1.55291 1 1 Br 1S 0.00000 0.00000 0.01061 0.01118 -0.06324 2 2S 0.00000 0.00000 -0.07350 -0.05647 0.30947 3 3S 0.00000 0.00000 0.09361 0.03151 -0.12433 4 4S 0.00000 0.00000 0.16068 0.19948 -1.29116 5 5S 0.00000 0.00000 -1.37828 0.25400 -0.30824 6 6S 0.00000 0.00000 3.04696 -1.15375 5.87468 7 7PX 0.00000 0.12510 0.00000 0.00000 0.00000 8 7PY 0.12510 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.09670 0.01573 0.01484 10 8PX 0.00000 -0.40252 0.00000 0.00000 0.00000 11 8PY -0.40252 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.31221 -0.04884 -0.04851 13 9PX 0.00000 1.32963 0.00000 0.00000 0.00000 14 9PY 1.32963 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 1.09844 0.01425 0.15211 16 10PX 0.00000 -1.25101 0.00000 0.00000 0.00000 17 10PY -1.25101 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 -1.98438 0.38205 -0.27055 19 11XX 0.00000 0.00000 0.01081 -0.08444 0.02565 20 11YY 0.00000 0.00000 0.01081 -0.08444 0.02565 21 11ZZ 0.00000 0.00000 -0.14964 0.14393 0.03377 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.01087 0.00000 0.00000 0.00000 24 11YZ 0.01087 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 -0.71917 0.81051 -2.35128 26 12YY 0.00000 0.00000 -0.71917 0.81051 -2.35128 27 12ZZ 0.00000 0.00000 0.26086 -0.50885 -2.43941 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 -0.04795 0.00000 0.00000 0.00000 30 12YZ -0.04795 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.34146 1.24559 0.43323 32 2S 0.00000 0.00000 -2.03524 -0.43304 -0.59954 33 3PX 0.00000 0.00348 0.00000 0.00000 0.00000 34 3PY 0.00348 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 -0.05817 -0.02581 0.05143 31 32 33 34 35 V V V V V Eigenvalues -- 2.07374 2.07374 2.53522 8.57355 72.38528 1 1 Br 1S 0.00000 0.00000 0.00641 0.11337 -0.93138 2 2S 0.00000 0.00000 -0.06656 -1.83092 -3.26542 3 3S 0.00000 0.00000 0.14367 5.57007 9.98655 4 4S 0.00000 0.00000 0.02832 -1.94688 19.64491 5 5S 0.00000 0.00000 0.14165 2.38987 8.26877 6 6S 0.00000 0.00000 -0.47481 3.03798 5.01856 7 7PX -0.00444 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 -0.00444 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.04937 0.00031 -0.00018 10 8PX 0.01362 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.01362 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.16444 -0.00084 0.00071 13 9PX 0.00611 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00611 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.47038 0.00972 0.01032 16 10PX -0.15288 0.00000 0.00000 0.00000 0.00000 17 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12YY 0.05268 27 12ZZ 0.01647 0.06674 28 12XY 0.00000 0.00000 0.00087 29 12XZ 0.00000 0.00000 0.00000 0.00220 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00220 31 2 H 1S -0.00020 0.02827 0.00000 0.00000 0.00000 32 2S -0.00026 0.02410 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00019 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00019 35 3PZ 0.00008 0.00158 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.20365 32 2S 0.09836 0.11677 33 3PX 0.00000 0.00000 0.00043 34 3PY 0.00000 0.00000 0.00000 0.00043 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 Gross orbital populations: 1 1 1 Br 1S 2.00255 2 2S 2.18185 3 3S 0.74341 4 4S 1.67463 5 5S 1.18551 6 6S 0.82465 7 7PX 1.99748 8 7PY 1.99748 9 7PZ 1.99643 10 8PX 1.99424 11 8PY 1.99424 12 8PZ 1.99126 13 9PX 1.04547 14 9PY 1.04547 15 9PZ 0.75316 16 10PX 0.95742 17 10PY 0.95742 18 10PZ 0.47764 19 11XX 1.05487 20 11YY 1.05487 21 11ZZ 1.05377 22 11XY 1.99107 23 11XZ 1.99073 24 11YZ 1.99073 25 12XX 0.04587 26 12YY 0.04587 27 12ZZ 0.11218 28 12XY 0.00893 29 12XZ 0.01066 30 12YZ 0.01066 31 2 H 1S 0.47137 32 2S 0.32060 33 3PX 0.00400 34 3PY 0.00400 35 3PZ 0.00951 Condensed to atoms (all electrons): 1 2 1 Br 34.899928 0.290586 2 H 0.290586 0.518900 Mulliken charges: 1 1 Br -0.190514 2 H 0.190514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.000000 Electronic spatial extent (au): = 47.5705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0045 Tot= 1.0045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5952 YY= -19.5952 ZZ= -15.4070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3961 YY= -1.3961 ZZ= 2.7922 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4408 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2899 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2899 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2451 YYYY= -22.2451 ZZZZ= -20.1818 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4150 XXZZ= -7.9504 YYZZ= -7.9504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.306367656152D+01 E-N=-6.161198631802D+03 KE= 2.556678982400D+03 Symmetry A1 KE= 1.845355352472D+03 Symmetry A2 KE= 4.281161332100D+01 Symmetry B1 KE= 3.342560083035D+02 Symmetry B2 KE= 3.342560083035D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.917675 583.618195 2 O -61.880292 119.629438 3 O -56.401637 117.116175 4 O -56.397614 117.150540 5 O -56.397614 117.150540 6 O -8.593105 27.625996 7 O -6.547520 26.126204 8 O -6.534169 26.151982 9 O -6.534169 26.151982 10 O -2.663499 21.385722 11 O -2.659241 21.399452 12 O -2.659241 21.399452 13 O -2.648663 21.405807 14 O -2.648663 21.405807 15 O -0.787463 3.602161 16 O -0.444429 2.167978 17 O -0.301664 2.426030 18 O -0.301664 2.426030 19 V 0.001253 1.711279 20 V 0.251880 1.454551 21 V 0.402609 2.214489 22 V 0.429756 2.080631 23 V 0.429756 2.080631 24 V 0.468896 2.087100 25 V 0.468896 2.087101 26 V 0.494119 3.403936 27 V 0.494119 3.403936 28 V 0.604553 3.003311 29 V 0.964365 2.749977 30 V 1.552907 6.321980 31 V 2.073736 2.995967 32 V 2.073736 2.995967 33 V 2.535219 3.983738 34 V 8.573548 33.189271 35 V 72.385278 334.334209 Total kinetic energy from orbitals= 2.556678982400D+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: Title Card Required Storage needed: 4079 in NPA, 5643 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 1S) 2.00000 -476.74539 2 Br 1 S Cor( 2S) 1.99996 -61.53106 3 Br 1 S Cor( 3S) 1.99988 -14.81394 4 Br 1 S Val( 4S) 1.89190 -0.98486 5 Br 1 S Ryd( 5S) 0.00104 0.80693 6 Br 1 S Ryd( 6S) 0.00000 5.79769 7 Br 1 S Ryd( 7S) 0.00000 9.35623 8 Br 1 S Ryd( 8S) 0.00000 66.66715 9 Br 1 px Cor( 2p) 2.00000 -52.29084 10 Br 1 px Cor( 3p) 2.00000 -10.63459 11 Br 1 px Val( 4p) 1.99765 -0.30691 12 Br 1 px Ryd( 5p) 0.00039 0.49524 13 Br 1 py Cor( 2p) 2.00000 -52.29084 14 Br 1 py Cor( 3p) 2.00000 -10.63459 15 Br 1 py Val( 4p) 1.99765 -0.30691 16 Br 1 py Ryd( 5p) 0.00039 0.49524 17 Br 1 pz Cor( 2p) 1.99998 -52.29551 18 Br 1 pz Cor( 3p) 1.99989 -10.64424 19 Br 1 pz Val( 4p) 1.30197 -0.27251 20 Br 1 pz Ryd( 5p) 0.00261 0.59121 21 Br 1 dxy Cor( 3d) 2.00000 -2.64866 22 Br 1 dxy Ryd( 4d) 0.00000 0.46890 23 Br 1 dxz Cor( 3d) 2.00000 -2.65926 24 Br 1 dxz Ryd( 4d) 0.00140 0.48489 25 Br 1 dyz Cor( 3d) 2.00000 -2.65926 26 Br 1 dyz Ryd( 4d) 0.00140 0.48489 27 Br 1 dx2y2 Cor( 3d) 2.00000 -2.64866 28 Br 1 dx2y2 Ryd( 4d) 0.00000 0.46890 29 Br 1 dz2 Cor( 3d) 1.99971 -2.66283 30 Br 1 dz2 Ryd( 4d) 0.00903 0.82374 31 H 2 S Val( 1S) 0.79161 -0.16546 32 H 2 S Ryd( 2S) 0.00047 0.59492 33 H 2 px Ryd( 2p) 0.00056 2.01640 34 H 2 py Ryd( 2p) 0.00056 2.01640 35 H 2 pz Ryd( 2p) 0.00193 2.51392 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.20486 27.99942 7.18916 0.01629 35.20486 H 2 0.20486 0.00000 0.79161 0.00352 0.79514 ======================================================================= * Total * 0.00000 27.99942 7.98077 0.01981 36.00000 Natural Population -------------------------------------------------------- Core 27.99942 ( 99.9979% of 28) Valence 7.98077 ( 99.7597% of 8) Natural Minimal Basis 35.98019 ( 99.9450% of 36) Natural Rydberg Basis 0.01981 ( 0.0550% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.89)4p( 5.30)4d( 0.01) H 2 1S( 0.79) 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 35.99799 0.00201 14 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 27.99942 ( 99.998% of 28) Valence Lewis 7.99857 ( 99.982% of 8) ================== ============================ Total Lewis 35.99799 ( 99.994% of 36) ----------------------------------------------------- Valence non-Lewis 0.00028 ( 0.001% of 36) Rydberg non-Lewis 0.00173 ( 0.005% of 36) ================== ============================ Total non-Lewis 0.00201 ( 0.006% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Br 1 - H 2 ( 60.34%) 0.7768*Br 1 s( 13.51%)p 6.35( 85.75%)d 0.05( 0.73%) 0.0000 0.0000 0.0000 -0.3665 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9249 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0856 ( 39.66%) 0.6298* H 2 s( 99.77%)p 0.00( 0.23%) -0.9988 0.0000 0.0000 0.0000 -0.0482 2. (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 3. (1.99996) 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 4. (1.99988) 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 5. (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 6. (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 7. (2.00000) 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 8. (2.00000) 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 9. (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 10. (1.99989) 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 11. (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 12. (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 13. (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 14. (2.00000) 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 15. (1.99971) 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 16. (1.99968) LP ( 1)Br 1 s( 86.51%)p 0.16( 13.48%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.9301 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3671 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 17. (1.99944) LP ( 2)Br 1 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99944) LP ( 3)Br 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0000 0.0000 0.0000 0.0000 19. (0.00004) RY*( 1)Br 1 s( 0.34%)p99.99( 46.29%)d99.99( 53.38%) 20. (0.00000) RY*( 2)Br 1 s( 99.70%)p 0.00( 0.13%)d 0.00( 0.17%) 21. (0.00001) RY*( 3)Br 1 s( 0.40%)p99.99( 54.07%)d99.99( 45.52%) 22. (0.00000) RY*( 4)Br 1 s( 99.94%)p 0.00( 0.02%)d 0.00( 0.03%) 23. (0.00000) RY*( 5)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 7)Br 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 26. (0.00000) RY*( 8)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 9)Br 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 28. (0.00000) RY*(10)Br 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 29. (0.00000) RY*(11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(12)Br 1 s( 99.66%)p 0.00( 0.18%)d 0.00( 0.16%) 31. (0.00056) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 32. (0.00056) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 33. (0.00047) RY*( 3) H 2 s( 99.44%)p 0.01( 0.56%) -0.0036 0.9972 0.0000 0.0000 0.0747 34. (0.00009) RY*( 4) H 2 s( 0.79%)p99.99( 99.21%) 35. (0.00028) BD*( 1)Br 1 - H 2 ( 39.66%) 0.6298*Br 1 s( 13.51%)p 6.35( 85.75%)d 0.05( 0.73%) 0.0000 0.0000 0.0000 0.3665 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9249 -0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0856 ( 60.34%) -0.7768* H 2 s( 99.77%)p 0.00( 0.23%) 0.9988 0.0000 0.0000 0.0000 0.0482 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 ======================================================================================== 17. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3)Br 1 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 2)Br 1 / 33. RY*( 3) H 2 1.58 62.13 0.280 4. CR ( 3)Br 1 / 33. RY*( 3) H 2 2.03 15.41 0.158 9. CR ( 8)Br 1 / 34. RY*( 4) H 2 0.52 54.80 0.151 16. LP ( 1)Br 1 / 33. RY*( 3) H 2 0.91 1.52 0.033 17. LP ( 2)Br 1 / 31. RY*( 1) H 2 0.81 2.32 0.039 18. LP ( 3)Br 1 / 32. RY*( 2) H 2 0.81 2.32 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HBr) 1. BD ( 1)Br 1 - H 2 2.00000 -0.62031 2. CR ( 1)Br 1 2.00000 -476.74539 3. CR ( 2)Br 1 1.99996 -61.53112 33(v) 4. CR ( 3)Br 1 1.99988 -14.81405 33(v) 5. CR ( 4)Br 1 2.00000 -52.29084 6. CR ( 5)Br 1 2.00000 -10.63459 7. CR ( 6)Br 1 2.00000 -52.29084 8. CR ( 7)Br 1 2.00000 -10.63459 9. CR ( 8)Br 1 1.99998 -52.29551 34(v) 10. CR ( 9)Br 1 1.99989 -10.64423 11. CR ( 10)Br 1 2.00000 -2.64866 12. CR ( 11)Br 1 2.00000 -2.65926 13. CR ( 12)Br 1 2.00000 -2.65926 14. CR ( 13)Br 1 2.00000 -2.64866 15. CR ( 14)Br 1 1.99971 -2.66283 16. LP ( 1)Br 1 1.99968 -0.91797 33(v) 17. LP ( 2)Br 1 1.99944 -0.30734 31(v) 18. LP ( 3)Br 1 1.99944 -0.30734 32(v) 19. RY*( 1)Br 1 0.00004 0.62059 20. RY*( 2)Br 1 0.00000 5.71949 21. RY*( 3)Br 1 0.00001 0.73515 22. RY*( 4)Br 1 0.00000 66.76378 23. RY*( 5)Br 1 0.00000 0.49537 24. RY*( 6)Br 1 0.00000 0.49537 25. RY*( 7)Br 1 0.00000 9.37923 26. RY*( 8)Br 1 0.00000 0.46890 27. RY*( 9)Br 1 0.00000 0.48518 28. RY*( 10)Br 1 0.00000 0.48518 29. RY*( 11)Br 1 0.00000 0.46890 30. RY*( 12)Br 1 0.00000 0.80424 31. RY*( 1) H 2 0.00056 2.01640 32. RY*( 2) H 2 0.00056 2.01640 33. RY*( 3) H 2 0.00047 0.59790 34. RY*( 4) H 2 0.00009 2.50797 35. BD*( 1)Br 1 - H 2 0.00028 0.13904 ------------------------------- Total Lewis 35.99799 ( 99.9944%) Valence non-Lewis 0.00028 ( 0.0008%) Rydberg non-Lewis 0.00173 ( 0.0048%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|Br1H1|AC4515|04- Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|Br,0.,0.,0.028881 6924|H,0.,0.,-1.3888816924||Version=EM64W-G09RevD.01|State=1-SG|HF=-25 72.3064461|RMSD=2.341e-009|RMSF=7.835e-007|Dipole=0.,0.,-0.3951868|Qua drupole=-1.0379537,-1.0379537,2.0759075,0.,0.,0.|PG=C*V [C*(H1Br1)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 15:52:20 2016. 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: "H:\1styearlab\AC_HBr_optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Br,0,0.,0.,0.0288816924 H,0,0.,0.,-1.3888816924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4178 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 0.000000 0.000000 0.028882 2 1 0 0.000000 0.000000 -1.388882 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.039382 2 1 0 0.000000 0.000000 -1.378381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 252.6594666 252.6594666 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 90 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 13.0636765615 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.52D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\AC_HBr_optimisation.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1205901. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -2572.30644608 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 35 NOA= 18 NOB= 18 NVA= 17 NVB= 17 **** Warning!!: The largest alpha MO coefficient is 0.19644906D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=1192042. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.40D-15 1.11D-08 XBig12= 1.52D+01 3.44D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.40D-15 1.11D-08 XBig12= 1.04D+00 6.11D-01. 6 vectors produced by pass 2 Test12= 3.40D-15 1.11D-08 XBig12= 4.06D-03 2.86D-02. 6 vectors produced by pass 3 Test12= 3.40D-15 1.11D-08 XBig12= 3.11D-05 1.64D-03. 6 vectors produced by pass 4 Test12= 3.40D-15 1.11D-08 XBig12= 9.90D-08 1.76D-04. 4 vectors produced by pass 5 Test12= 3.40D-15 1.11D-08 XBig12= 6.31D-11 3.76D-06. 1 vectors produced by pass 6 Test12= 3.40D-15 1.11D-08 XBig12= 1.17D-14 5.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 14.89 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.91768 -61.88029 -56.40164 -56.39761 -56.39761 Alpha occ. eigenvalues -- -8.59310 -6.54752 -6.53417 -6.53417 -2.66350 Alpha occ. eigenvalues -- -2.65924 -2.65924 -2.64866 -2.64866 -0.78746 Alpha occ. eigenvalues -- -0.44443 -0.30166 -0.30166 Alpha virt. eigenvalues -- 0.00125 0.25188 0.40261 0.42976 0.42976 Alpha virt. eigenvalues -- 0.46890 0.46890 0.49412 0.49412 0.60455 Alpha virt. eigenvalues -- 0.96436 1.55291 2.07374 2.07374 2.53522 Alpha virt. eigenvalues -- 8.57355 72.38528 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.91768 -61.88029 -56.40164 -56.39761 -56.39761 1 1 Br 1S 0.99474 -0.42176 -0.00047 0.00000 0.00000 2 2S 0.03176 1.16489 0.00140 0.00000 0.00000 3 3S -0.04160 -0.27184 -0.00077 0.00000 0.00000 4 4S -0.04180 -0.39513 0.00023 0.00000 0.00000 5 5S -0.02404 -0.21022 0.00226 0.00000 0.00000 6 6S -0.01762 -0.15422 -0.00899 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.97714 8 7PY 0.00000 0.00000 0.00000 0.97714 0.00000 9 7PZ -0.00001 -0.00108 0.97695 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.06110 11 8PY 0.00000 0.00000 0.00000 0.06110 0.00000 12 8PZ 0.00001 -0.00007 0.06175 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 -0.01769 14 9PY 0.00000 0.00000 0.00000 -0.01769 0.00000 15 9PZ -0.00006 -0.00049 -0.01972 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00724 17 10PY 0.00000 0.00000 0.00000 0.00724 0.00000 18 10PZ 0.00065 0.00569 0.00869 0.00000 0.00000 19 11XX 0.03967 0.35305 0.00059 0.00000 0.00000 20 11YY 0.03967 0.35305 0.00059 0.00000 0.00000 21 11ZZ 0.03970 0.35335 0.00041 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 24 11YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 25 12XX 0.00992 0.08664 0.00223 0.00000 0.00000 26 12YY 0.00992 0.08664 0.00223 0.00000 0.00000 27 12ZZ 0.00959 0.08378 0.00439 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00007 30 12YZ 0.00000 0.00000 0.00000 0.00007 0.00000 31 2 H 1S -0.00031 -0.00274 -0.00278 0.00000 0.00000 32 2S 0.00116 0.01017 0.00286 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00025 34 3PY 0.00000 0.00000 0.00000 0.00025 0.00000 35 3PZ 0.00029 0.00244 -0.00369 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -8.59310 -6.54752 -6.53417 -6.53417 -2.66350 1 1 Br 1S 0.16794 0.00113 0.00000 0.00000 -0.00056 2 2S -0.93891 -0.00668 0.00000 0.00000 0.00352 3 3S 0.86127 0.00723 0.00000 0.00000 -0.00406 4 4S 1.24560 0.00776 0.00000 0.00000 -0.00601 5 5S 0.30483 -0.00016 0.00000 0.00000 0.00026 6 6S 0.22672 0.00825 0.00000 0.00000 0.00940 7 7PX 0.00000 0.00000 0.00000 -0.43174 0.00000 8 7PY 0.00000 0.00000 -0.43174 0.00000 0.00000 9 7PZ 0.00278 -0.43151 0.00000 0.00000 -0.00141 10 8PX 0.00000 0.00000 0.00000 1.05966 0.00000 11 8PY 0.00000 0.00000 1.05966 0.00000 0.00000 12 8PZ -0.00677 1.05884 0.00000 0.00000 0.00366 13 9PX 0.00000 0.00000 0.00000 0.02620 0.00000 14 9PY 0.00000 0.00000 0.02620 0.00000 0.00000 15 9PZ 0.00044 0.02851 0.00000 0.00000 -0.00031 16 10PX 0.00000 0.00000 0.00000 -0.00600 0.00000 17 10PY 0.00000 0.00000 -0.00600 0.00000 0.00000 18 10PZ -0.00831 -0.00789 0.00000 0.00000 -0.00207 19 11XX -0.43637 -0.00195 0.00000 0.00000 -0.49578 20 11YY -0.43637 -0.00195 0.00000 0.00000 -0.49578 21 11ZZ -0.43413 -0.00629 0.00000 0.00000 0.99708 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 -0.00264 0.00000 24 11YZ 0.00000 0.00000 -0.00264 0.00000 0.00000 25 12XX -0.12580 -0.00240 0.00000 0.00000 -0.01338 26 12YY -0.12580 -0.00240 0.00000 0.00000 -0.01338 27 12ZZ -0.12169 -0.00337 0.00000 0.00000 0.01903 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 30 12YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 31 2 H 1S 0.00408 0.00161 0.00000 0.00000 0.00502 32 2S -0.01503 -0.00285 0.00000 0.00000 -0.00382 33 3PX 0.00000 0.00000 0.00000 -0.00013 0.00000 34 3PY 0.00000 0.00000 -0.00013 0.00000 0.00000 35 3PZ -0.00309 0.00163 0.00000 0.00000 0.00365 11 12 13 14 15 O O O O O Eigenvalues -- -2.65924 -2.65924 -2.64866 -2.64866 -0.78746 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.05099 2 2S 0.00000 0.00000 0.00000 0.00000 -0.33037 3 3S 0.00000 0.00000 0.00000 0.00000 0.38155 4 4S 0.00000 0.00000 0.00000 0.00000 0.68370 5 5S 0.00000 0.00000 0.00000 0.00000 -0.57580 6 6S 0.00000 0.00000 0.00000 0.00000 -0.33428 7 7PX 0.00000 -0.00125 0.00000 0.00000 0.00000 8 7PY -0.00125 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.01617 10 8PX 0.00000 0.00329 0.00000 0.00000 0.00000 11 8PY 0.00329 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04916 13 9PX 0.00000 -0.00110 0.00000 0.00000 0.00000 14 9PY -0.00110 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.08575 16 10PX 0.00000 0.00021 0.00000 0.00000 0.00000 17 10PY 0.00021 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.02535 19 11XX 0.00000 0.00000 0.00000 0.86234 -0.18174 20 11YY 0.00000 0.00000 0.00000 -0.86234 -0.18174 21 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.15387 22 11XY 0.00000 0.00000 0.99574 0.00000 0.00000 23 11XZ 0.00000 0.99558 0.00000 0.00000 0.00000 24 11YZ 0.99558 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 0.00000 0.01804 -0.04275 26 12YY 0.00000 0.00000 0.00000 -0.01804 -0.04275 27 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.08667 28 12XY 0.00000 0.00000 0.02083 0.00000 0.00000 29 12XZ 0.00000 0.02154 0.00000 0.00000 0.00000 30 12YZ 0.02154 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14110 32 2S 0.00000 0.00000 0.00000 0.00000 -0.05460 33 3PX 0.00000 -0.00055 0.00000 0.00000 0.00000 34 3PY -0.00055 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01583 16 17 18 19 20 O O O V V Eigenvalues -- -0.44443 -0.30166 -0.30166 0.00125 0.25188 1 1 Br 1S -0.01672 0.00000 0.00000 0.01503 0.02209 2 2S 0.10874 0.00000 0.00000 -0.10178 -0.18780 3 3S -0.12632 0.00000 0.00000 0.12577 0.30671 4 4S -0.23099 0.00000 0.00000 0.21349 0.27949 5 5S 0.15947 0.00000 0.00000 -0.17823 -2.45275 6 6S 0.30468 0.00000 0.00000 -0.55141 4.78435 7 7PX 0.00000 0.10958 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.10958 0.00000 0.00000 9 7PZ 0.08856 0.00000 0.00000 0.06662 -0.01122 10 8PX 0.00000 -0.33763 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.33763 0.00000 0.00000 12 8PZ -0.27166 0.00000 0.00000 -0.20695 0.03448 13 9PX 0.00000 0.60966 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.60966 0.00000 0.00000 15 9PZ 0.48506 0.00000 0.00000 0.38680 -0.03877 16 10PX 0.00000 0.53252 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.53252 0.00000 0.00000 18 10PZ 0.27878 0.00000 0.00000 0.86897 -0.28626 19 11XX 0.04102 0.00000 0.00000 -0.02918 -0.18676 20 11YY 0.04102 0.00000 0.00000 -0.02918 -0.18676 21 11ZZ 0.08778 0.00000 0.00000 -0.11368 -0.07567 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00654 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00654 0.00000 0.00000 25 12XX 0.02382 0.00000 0.00000 -0.07666 -0.92798 26 12YY 0.02382 0.00000 0.00000 -0.07666 -0.92798 27 12ZZ -0.05956 0.00000 0.00000 0.06290 -1.35266 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 -0.02525 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 -0.02525 0.00000 0.00000 31 2 H 1S -0.28611 0.00000 0.00000 0.25176 -0.16361 32 2S -0.23461 0.00000 0.00000 1.26869 -0.30011 33 3PX 0.00000 0.01463 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.01463 0.00000 0.00000 35 3PZ -0.01255 0.00000 0.00000 -0.00568 0.01390 21 22 23 24 25 V V V V V Eigenvalues -- 0.40261 0.42976 0.42976 0.46890 0.46890 1 1 Br 1S 0.00991 0.00000 0.00000 0.00000 0.00000 2 2S -0.07818 0.00000 0.00000 0.00000 0.00000 3 3S 0.11866 0.00000 0.00000 0.00000 0.00000 4 4S 0.13297 0.00000 0.00000 0.00000 0.00000 5 5S -0.96590 0.00000 0.00000 0.00000 0.00000 6 6S 2.02516 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00940 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00940 0.00000 0.00000 9 7PZ -0.07447 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 -0.02981 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.02981 0.00000 0.00000 12 8PZ 0.23956 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.08097 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.08097 0.00000 0.00000 15 9PZ -0.80582 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 -0.03607 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.03607 0.00000 0.00000 18 10PZ 0.48282 0.00000 0.00000 0.00000 0.00000 19 11XX 0.00187 0.00000 0.00000 -0.18929 0.00000 20 11YY 0.00187 0.00000 0.00000 0.18929 0.00000 21 11ZZ -0.17316 0.00000 0.00000 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 -0.21857 23 11XZ 0.00000 -0.21642 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 -0.21642 0.00000 0.00000 25 12XX -0.64200 0.00000 0.00000 0.88268 0.00000 26 12YY -0.64200 0.00000 0.00000 -0.88268 0.00000 27 12ZZ 0.19835 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 1.01924 29 12XZ 0.00000 1.00070 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 1.00070 0.00000 0.00000 31 2 H 1S 0.34777 0.00000 0.00000 0.00000 0.00000 32 2S -0.92775 0.00000 0.00000 0.00000 0.00000 33 3PX 0.00000 -0.05990 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 -0.05990 0.00000 0.00000 35 3PZ 0.02663 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.49412 0.49412 0.60455 0.96436 1.55291 1 1 Br 1S 0.00000 0.00000 0.01061 0.01118 -0.06324 2 2S 0.00000 0.00000 -0.07350 -0.05647 0.30947 3 3S 0.00000 0.00000 0.09361 0.03151 -0.12433 4 4S 0.00000 0.00000 0.16068 0.19948 -1.29116 5 5S 0.00000 0.00000 -1.37828 0.25400 -0.30824 6 6S 0.00000 0.00000 3.04696 -1.15375 5.87468 7 7PX 0.00000 0.12510 0.00000 0.00000 0.00000 8 7PY 0.12510 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.09670 0.01573 0.01484 10 8PX 0.00000 -0.40252 0.00000 0.00000 0.00000 11 8PY -0.40252 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.31221 -0.04884 -0.04851 13 9PX 0.00000 1.32963 0.00000 0.00000 0.00000 14 9PY 1.32963 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 1.09844 0.01425 0.15211 16 10PX 0.00000 -1.25101 0.00000 0.00000 0.00000 17 10PY -1.25101 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 -1.98438 0.38205 -0.27055 19 11XX 0.00000 0.00000 0.01081 -0.08444 0.02565 20 11YY 0.00000 0.00000 0.01081 -0.08444 0.02565 21 11ZZ 0.00000 0.00000 -0.14964 0.14393 0.03377 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.01087 0.00000 0.00000 0.00000 24 11YZ 0.01087 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 -0.71917 0.81051 -2.35128 26 12YY 0.00000 0.00000 -0.71917 0.81051 -2.35128 27 12ZZ 0.00000 0.00000 0.26086 -0.50885 -2.43941 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 -0.04795 0.00000 0.00000 0.00000 30 12YZ -0.04795 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.34146 1.24559 0.43323 32 2S 0.00000 0.00000 -2.03524 -0.43304 -0.59954 33 3PX 0.00000 0.00348 0.00000 0.00000 0.00000 34 3PY 0.00348 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 -0.05817 -0.02581 0.05143 31 32 33 34 35 V V V V V Eigenvalues -- 2.07374 2.07374 2.53522 8.57355 72.38528 1 1 Br 1S 0.00000 0.00000 0.00641 0.11337 -0.93138 2 2S 0.00000 0.00000 -0.06656 -1.83092 -3.26542 3 3S 0.00000 0.00000 0.14367 5.57007 9.98655 4 4S 0.00000 0.00000 0.02832 -1.94688 19.64491 5 5S 0.00000 0.00000 0.14165 2.38987 8.26877 6 6S 0.00000 0.00000 -0.47481 3.03798 5.01856 7 7PX -0.00444 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 -0.00444 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.04937 0.00031 -0.00018 10 8PX 0.01362 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.01362 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.16444 -0.00084 0.00071 13 9PX 0.00611 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00611 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.47038 0.00972 0.01032 16 10PX -0.15288 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 -0.15288 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.44643 -0.12467 -0.17864 19 11XX 0.00000 0.00000 -0.07871 -1.99724 -14.98418 20 11YY 0.00000 0.00000 -0.07871 -1.99724 -14.98418 21 11ZZ 0.00000 0.00000 -0.02408 -2.00184 -14.99225 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ -0.05136 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 -0.05136 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 0.16051 -1.56940 -2.95817 26 12YY 0.00000 0.00000 0.16051 -1.56940 -2.95817 27 12ZZ 0.00000 0.00000 -0.76639 -1.50559 -2.85822 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.32339 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.32339 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.27104 0.06814 0.07582 32 2S 0.00000 0.00000 0.78720 -0.22703 -0.31468 33 3PX 1.04055 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 1.04055 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 1.23289 -0.06409 -0.09092 Density Matrix: 1 2 3 4 5 1 1 Br 1S 2.39694 2 2S -1.27214 4.72110 3 3S 0.47899 -2.53296 1.95802 4 4S 0.74599 -3.76436 2.94414 4.46061 5 5S 0.16783 -0.64856 0.16169 0.06651 0.98935 6 6S 0.12693 -0.49910 0.14384 0.09031 0.68601 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ -0.00137 0.00934 -0.01240 -0.01726 0.01631 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00419 -0.02798 0.03467 0.05787 -0.03419 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ -0.00695 0.04642 -0.05564 -0.10492 0.05633 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ -0.01306 0.07289 -0.06865 -0.11947 0.05227 19 11XX -0.38481 1.77002 -1.09196 -1.63094 -0.19427 20 11YY -0.38481 1.77002 -1.09196 -1.63094 -0.19427 21 11ZZ -0.38465 1.76882 -1.09099 -1.62710 -0.20942 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 0.00000 25 12XX -0.10076 0.47207 -0.30319 -0.45202 -0.05676 26 12YY -0.10076 0.47207 -0.30319 -0.45202 -0.05676 27 12ZZ -0.09935 0.46880 -0.30725 -0.46142 -0.02903 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 0.00000 0.00000 0.00000 31 2 H 1S -0.00176 0.01695 -0.02686 -0.04844 0.07488 32 2S -0.00904 0.03706 -0.01392 -0.01185 -0.02542 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ -0.00372 0.01923 -0.01558 -0.02551 0.01129 6 7 8 9 10 6 6S 0.56063 7 7PX 0.00000 2.30644 8 7PY 0.00000 0.00000 2.30644 9 7PZ 0.02003 0.00000 0.00000 2.29751 10 8PX 0.00000 -0.86959 0.00000 0.00000 2.48123 11 8PY 0.00000 0.00000 -0.86959 0.00000 0.00000 12 8PZ -0.11930 0.00000 0.00000 -0.84291 0.00000 13 9PX 0.00000 0.07643 0.00000 0.00000 -0.35832 14 9PY 0.00000 0.00000 0.07643 0.00000 0.00000 15 9PZ 0.23942 0.00000 0.00000 0.02556 0.00000 16 10PX 0.00000 0.13604 0.00000 0.00000 -0.37142 17 10PY 0.00000 0.00000 0.13604 0.00000 0.00000 18 10PZ 0.14706 0.00000 0.00000 0.07393 0.00000 19 11XX -0.17103 0.00000 0.00000 0.00244 0.00000 20 11YY -0.17103 0.00000 0.00000 0.00244 0.00000 21 11ZZ -0.13225 0.00000 0.00000 0.01081 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00111 0.00000 0.00000 -0.00347 24 11YZ 0.00000 0.00000 0.00111 0.00000 0.00000 25 12XX -0.04135 0.00000 0.00000 0.00842 0.00000 26 12YY -0.04135 0.00000 0.00000 0.00842 0.00000 27 12ZZ -0.05949 0.00000 0.00000 -0.00278 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 -0.00539 0.00000 0.00000 0.01707 30 12YZ 0.00000 0.00000 -0.00539 0.00000 0.00000 31 2 H 1S -0.07714 0.00000 0.00000 -0.06205 0.00000 32 2S -0.11662 0.00000 0.00000 -0.03537 0.00000 33 3PX 0.00000 0.00380 0.00000 0.00000 -0.01013 34 3PY 0.00000 0.00000 0.00380 0.00000 0.00000 35 3PZ 0.00093 0.00000 0.00000 -0.01139 0.00000 11 12 13 14 15 11 8PY 2.48123 12 8PZ 0.00000 2.40247 13 9PX 0.00000 0.00000 0.74538 14 9PY -0.35832 0.00000 0.00000 0.74538 15 9PZ 0.00000 -0.21404 0.00000 0.00000 0.48768 16 10PX 0.00000 0.00000 0.64875 0.00000 0.00000 17 10PY -0.37142 0.00000 0.00000 0.64875 0.00000 18 10PZ 0.00000 -0.16950 0.00000 0.00000 0.27400 19 11XX 0.00000 -0.00623 0.00000 0.00000 0.00807 20 11YY 0.00000 -0.00623 0.00000 0.00000 0.00807 21 11ZZ 0.00000 -0.03269 0.00000 0.00000 0.05704 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00564 0.00000 0.00000 24 11YZ -0.00347 0.00000 0.00000 0.00564 0.00000 25 12XX 0.00000 -0.01194 0.00000 0.00000 0.01536 26 12YY 0.00000 -0.01194 0.00000 0.00000 0.01536 27 12ZZ 0.00000 0.03606 0.00000 0.00000 -0.07321 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 -0.03084 0.00000 0.00000 30 12YZ 0.01707 0.00000 0.00000 -0.03084 0.00000 31 2 H 1S 0.00000 0.17237 0.00000 0.00000 -0.30155 32 2S 0.00000 0.12734 0.00000 0.00000 -0.23726 33 3PX 0.00000 0.00000 0.01782 0.00000 0.00000 34 3PY -0.01013 0.00000 0.00000 0.01782 0.00000 35 3PZ 0.00000 0.01145 0.00000 0.00000 -0.01465 16 17 18 19 20 16 10PX 0.56734 17 10PY 0.00000 0.56734 18 10PZ 0.00000 0.00000 0.15721 19 11XX 0.00000 0.00000 0.02707 2.68156 20 11YY 0.00000 0.00000 0.02707 -0.29294 2.68156 21 11ZZ 0.00000 0.00000 0.04840 -0.29399 -0.29399 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00743 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00743 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 0.01433 0.23363 0.17142 26 12YY 0.00000 0.00000 0.01433 0.17142 0.23363 27 12ZZ 0.00000 0.00000 -0.03456 0.17389 0.17389 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ -0.02688 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 -0.02688 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 -0.16687 0.01731 0.01731 32 2S 0.00000 0.00000 -0.13310 0.02479 0.02479 33 3PX 0.01559 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.01559 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 -0.00782 0.00554 0.00554 21 22 23 24 25 21 11ZZ 2.68099 22 11XY 0.00000 1.98301 23 11XZ 0.00000 0.00000 1.98244 24 11YZ 0.00000 0.00000 0.00000 1.98244 25 12XX 0.16193 0.00000 0.00000 0.00000 0.05268 26 12YY 0.16193 0.00000 0.00000 0.00000 0.05138 27 12ZZ 0.21982 0.00000 0.00000 0.00000 0.04942 28 12XY 0.00000 0.04148 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.04256 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.04256 0.00000 31 2 H 1S -0.00233 0.00000 0.00000 0.00000 -0.00323 32 2S -0.01164 0.00000 0.00000 0.00000 -0.00081 33 3PX 0.00000 0.00000 -0.00091 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 -0.00091 0.00000 35 3PZ 0.01435 0.00000 0.00000 0.00000 0.00184 26 27 28 29 30 26 12YY 0.05268 27 12ZZ 0.04942 0.06674 28 12XY 0.00000 0.00000 0.00087 29 12XZ 0.00000 0.00000 0.00000 0.00220 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00220 31 2 H 1S -0.00323 0.05723 0.00000 0.00000 0.00000 32 2S -0.00081 0.04269 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 -0.00076 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00076 35 3PZ 0.00184 0.00550 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.20365 32 2S 0.14941 0.11677 33 3PX 0.00000 0.00000 0.00043 34 3PY 0.00000 0.00000 0.00000 0.00043 35 3PZ 0.01167 0.00770 0.00000 0.00000 0.00091 Full Mulliken population analysis: 1 2 3 4 5 1 1 Br 1S 2.39694 2 2S -0.50291 4.72110 3 3S 0.07091 -1.84169 1.95802 4 4S 0.06053 -1.77905 2.59533 4.46061 5 5S 0.00417 -0.10591 0.06523 0.04309 0.98935 6 6S 0.00154 -0.04053 0.03048 0.03355 0.58048 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11XX -0.00953 0.57528 -0.70326 -1.20393 -0.10424 20 11YY -0.00953 0.57528 -0.70326 -1.20393 -0.10424 21 11ZZ -0.00952 0.57488 -0.70264 -1.20109 -0.11238 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 0.00000 25 12XX 0.00000 0.00147 -0.00812 -0.04222 -0.02892 26 12YY 0.00000 0.00147 -0.00812 -0.04222 -0.02892 27 12ZZ 0.00000 0.00146 -0.00823 -0.04310 -0.01479 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 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00004 -0.00020 -0.00092 0.01024 32 2S -0.00003 0.00096 -0.00096 -0.00151 -0.00932 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00002 -0.00008 -0.00050 0.00167 6 7 8 9 10 6 6S 0.56063 7 7PX 0.00000 2.30644 8 7PY 0.00000 0.00000 2.30644 9 7PZ 0.00000 0.00000 0.00000 2.29751 10 8PX 0.00000 -0.31203 0.00000 0.00000 2.48123 11 8PY 0.00000 0.00000 -0.31203 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.30245 0.00000 13 9PX 0.00000 0.00217 0.00000 0.00000 -0.13275 14 9PY 0.00000 0.00000 0.00217 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00072 0.00000 16 10PX 0.00000 0.00091 0.00000 0.00000 -0.04219 17 10PY 0.00000 0.00000 0.00091 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00049 0.00000 19 11XX -0.05621 0.00000 0.00000 0.00000 0.00000 20 11YY -0.05621 0.00000 0.00000 0.00000 0.00000 21 11ZZ -0.04347 0.00000 0.00000 0.00000 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 0.00000 25 12XX -0.02924 0.00000 0.00000 0.00000 0.00000 26 12YY -0.02924 0.00000 0.00000 0.00000 0.00000 27 12ZZ -0.04206 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 31 2 H 1S -0.01979 0.00000 0.00000 0.00005 0.00000 32 2S -0.06540 0.00000 0.00000 0.00009 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00013 0.00000 0.00000 0.00001 0.00000 11 12 13 14 15 11 8PY 2.48123 12 8PZ 0.00000 2.40247 13 9PX 0.00000 0.00000 0.74538 14 9PY -0.13275 0.00000 0.00000 0.74538 15 9PZ 0.00000 -0.07930 0.00000 0.00000 0.48768 16 10PX 0.00000 0.00000 0.42931 0.00000 0.00000 17 10PY -0.04219 0.00000 0.00000 0.42931 0.00000 18 10PZ 0.00000 -0.01925 0.00000 0.00000 0.18132 19 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11ZZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 25 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 12ZZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -0.00384 0.00000 0.00000 0.08130 32 2S 0.00000 -0.00603 0.00000 0.00000 0.07730 33 3PX 0.00000 0.00000 0.00136 0.00000 0.00000 34 3PY -0.00003 0.00000 0.00000 0.00136 0.00000 35 3PZ 0.00000 -0.00033 0.00000 0.00000 0.00414 16 17 18 19 20 16 10PX 0.56734 17 10PY 0.00000 0.56734 18 10PZ 0.00000 0.00000 0.15721 19 11XX 0.00000 0.00000 0.00000 2.68156 20 11YY 0.00000 0.00000 0.00000 -0.09765 2.68156 21 11ZZ 0.00000 0.00000 0.00000 -0.09800 -0.09800 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 0.00000 25 12XX 0.00000 0.00000 0.00000 0.04542 0.01111 26 12YY 0.00000 0.00000 0.00000 0.01111 0.04542 27 12ZZ 0.00000 0.00000 0.00000 0.01127 0.01127 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 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.07426 0.00023 0.00023 32 2S 0.00000 0.00000 0.08278 0.00276 0.00276 33 3PX 0.00204 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00204 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00083 0.00006 0.00006 21 22 23 24 25 21 11ZZ 2.68099 22 11XY 0.00000 1.98301 23 11XZ 0.00000 0.00000 1.98244 24 11YZ 0.00000 0.00000 0.00000 1.98244 25 12XX 0.01049 0.00000 0.00000 0.00000 0.05268 26 12YY 0.01049 0.00000 0.00000 0.00000 0.01713 27 12ZZ 0.04273 0.00000 0.00000 0.00000 0.01647 28 12XY 0.00000 0.00806 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00827 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00827 0.00000 31 2 H 1S -0.00010 0.00000 0.00000 0.00000 -0.00020 32 2S -0.00149 0.00000 0.00000 0.00000 -0.00026 33 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 35 3PZ 0.00085 0.00000 0.00000 0.00000 0.00008 26 27 28 29 30 26 12YY 0.05268 27 12ZZ 0.01647 0.06674 28 12XY 0.00000 0.00000 0.00087 29 12XZ 0.00000 0.00000 0.00000 0.00220 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00220 31 2 H 1S -0.00020 0.02827 0.00000 0.00000 0.00000 32 2S -0.00026 0.02410 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00019 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00019 35 3PZ 0.00008 0.00158 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.20365 32 2S 0.09836 0.11677 33 3PX 0.00000 0.00000 0.00043 34 3PY 0.00000 0.00000 0.00000 0.00043 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 Gross orbital populations: 1 1 1 Br 1S 2.00255 2 2S 2.18185 3 3S 0.74341 4 4S 1.67463 5 5S 1.18551 6 6S 0.82465 7 7PX 1.99748 8 7PY 1.99748 9 7PZ 1.99643 10 8PX 1.99424 11 8PY 1.99424 12 8PZ 1.99126 13 9PX 1.04547 14 9PY 1.04547 15 9PZ 0.75316 16 10PX 0.95742 17 10PY 0.95742 18 10PZ 0.47764 19 11XX 1.05487 20 11YY 1.05487 21 11ZZ 1.05377 22 11XY 1.99107 23 11XZ 1.99073 24 11YZ 1.99073 25 12XX 0.04587 26 12YY 0.04587 27 12ZZ 0.11218 28 12XY 0.00893 29 12XZ 0.01066 30 12YZ 0.01066 31 2 H 1S 0.47137 32 2S 0.32060 33 3PX 0.00400 34 3PY 0.00400 35 3PZ 0.00951 Condensed to atoms (all electrons): 1 2 1 Br 34.899928 0.290586 2 H 0.290586 0.518900 Mulliken charges: 1 1 Br -0.190514 2 H 0.190514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.000000 APT charges: 1 1 Br -0.120599 2 H 0.120599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br 0.000000 Electronic spatial extent (au): = 47.5705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0045 Tot= 1.0045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5952 YY= -19.5952 ZZ= -15.4070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3961 YY= -1.3961 ZZ= 2.7922 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4408 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2899 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2899 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2451 YYYY= -22.2451 ZZZZ= -20.1818 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4150 XXZZ= -7.9504 YYZZ= -7.9504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.306367656152D+01 E-N=-6.161198631802D+03 KE= 2.556678982400D+03 Symmetry A1 KE= 1.845355352472D+03 Symmetry A2 KE= 4.281161332100D+01 Symmetry B1 KE= 3.342560083035D+02 Symmetry B2 KE= 3.342560083035D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.917675 583.618195 2 O -61.880292 119.629438 3 O -56.401637 117.116175 4 O -56.397614 117.150540 5 O -56.397614 117.150540 6 O -8.593105 27.625996 7 O -6.547520 26.126204 8 O -6.534169 26.151982 9 O -6.534169 26.151982 10 O -2.663499 21.385722 11 O -2.659241 21.399452 12 O -2.659241 21.399452 13 O -2.648663 21.405807 14 O -2.648663 21.405807 15 O -0.787463 3.602161 16 O -0.444429 2.167978 17 O -0.301664 2.426030 18 O -0.301664 2.426030 19 V 0.001253 1.711279 20 V 0.251880 1.454551 21 V 0.402609 2.214489 22 V 0.429756 2.080631 23 V 0.429756 2.080631 24 V 0.468896 2.087100 25 V 0.468896 2.087101 26 V 0.494119 3.403936 27 V 0.494119 3.403936 28 V 0.604553 3.003311 29 V 0.964365 2.749977 30 V 1.552907 6.321980 31 V 2.073736 2.995967 32 V 2.073736 2.995967 33 V 2.535219 3.983738 34 V 8.573548 33.189271 35 V 72.385278 334.334209 Total kinetic energy from orbitals= 2.556678982400D+03 Exact polarizability: 12.856 0.000 12.856 0.000 0.000 18.953 Approx polarizability: 18.366 0.000 18.366 0.000 0.000 30.942 ******************************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: Title Card Required Storage needed: 4079 in NPA, 5643 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 1S) 2.00000 -476.74539 2 Br 1 S Cor( 2S) 1.99996 -61.53106 3 Br 1 S Cor( 3S) 1.99988 -14.81394 4 Br 1 S Val( 4S) 1.89190 -0.98486 5 Br 1 S Ryd( 5S) 0.00104 0.80693 6 Br 1 S Ryd( 6S) 0.00000 5.79769 7 Br 1 S Ryd( 7S) 0.00000 9.35625 8 Br 1 S Ryd( 8S) 0.00000 66.66713 9 Br 1 px Cor( 2p) 2.00000 -52.29084 10 Br 1 px Cor( 3p) 2.00000 -10.63459 11 Br 1 px Val( 4p) 1.99765 -0.30691 12 Br 1 px Ryd( 5p) 0.00039 0.49524 13 Br 1 py Cor( 2p) 2.00000 -52.29084 14 Br 1 py Cor( 3p) 2.00000 -10.63459 15 Br 1 py Val( 4p) 1.99765 -0.30691 16 Br 1 py Ryd( 5p) 0.00039 0.49524 17 Br 1 pz Cor( 2p) 1.99998 -52.29551 18 Br 1 pz Cor( 3p) 1.99989 -10.64424 19 Br 1 pz Val( 4p) 1.30197 -0.27251 20 Br 1 pz Ryd( 5p) 0.00261 0.59121 21 Br 1 dxy Cor( 3d) 2.00000 -2.64866 22 Br 1 dxy Ryd( 4d) 0.00000 0.46890 23 Br 1 dxz Cor( 3d) 2.00000 -2.65926 24 Br 1 dxz Ryd( 4d) 0.00140 0.48489 25 Br 1 dyz Cor( 3d) 2.00000 -2.65926 26 Br 1 dyz Ryd( 4d) 0.00140 0.48489 27 Br 1 dx2y2 Cor( 3d) 2.00000 -2.64866 28 Br 1 dx2y2 Ryd( 4d) 0.00000 0.46890 29 Br 1 dz2 Cor( 3d) 1.99971 -2.66283 30 Br 1 dz2 Ryd( 4d) 0.00903 0.82374 31 H 2 S Val( 1S) 0.79161 -0.16546 32 H 2 S Ryd( 2S) 0.00047 0.59492 33 H 2 px Ryd( 2p) 0.00056 2.01640 34 H 2 py Ryd( 2p) 0.00056 2.01640 35 H 2 pz Ryd( 2p) 0.00193 2.51392 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.20486 27.99942 7.18916 0.01629 35.20486 H 2 0.20486 0.00000 0.79161 0.00352 0.79514 ======================================================================= * Total * 0.00000 27.99942 7.98077 0.01981 36.00000 Natural Population -------------------------------------------------------- Core 27.99942 ( 99.9979% of 28) Valence 7.98077 ( 99.7597% of 8) Natural Minimal Basis 35.98019 ( 99.9450% of 36) Natural Rydberg Basis 0.01981 ( 0.0550% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.89)4p( 5.30)4d( 0.01) H 2 1S( 0.79) 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 35.99799 0.00201 14 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 27.99942 ( 99.998% of 28) Valence Lewis 7.99857 ( 99.982% of 8) ================== ============================ Total Lewis 35.99799 ( 99.994% of 36) ----------------------------------------------------- Valence non-Lewis 0.00028 ( 0.001% of 36) Rydberg non-Lewis 0.00173 ( 0.005% of 36) ================== ============================ Total non-Lewis 0.00201 ( 0.006% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Br 1 - H 2 ( 60.34%) 0.7768*Br 1 s( 13.51%)p 6.35( 85.75%)d 0.05( 0.73%) 0.0000 0.0000 0.0000 -0.3665 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9249 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0856 ( 39.66%) 0.6298* H 2 s( 99.77%)p 0.00( 0.23%) -0.9988 0.0000 0.0000 0.0000 -0.0482 2. (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 3. (1.99996) 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 4. (1.99988) 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 5. (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 6. (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 7. (2.00000) 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 8. (2.00000) 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 9. (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 10. (1.99989) 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 11. (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 12. (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 13. (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 14. (2.00000) 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 15. (1.99971) 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 16. (1.99968) LP ( 1)Br 1 s( 86.51%)p 0.16( 13.48%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.9301 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3671 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 17. (1.99944) LP ( 2)Br 1 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99944) LP ( 3)Br 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0000 0.0000 0.0000 0.0000 19. (0.00004) RY*( 1)Br 1 s( 0.34%)p99.99( 46.29%)d99.99( 53.38%) 20. (0.00000) RY*( 2)Br 1 s( 99.70%)p 0.00( 0.13%)d 0.00( 0.17%) 21. (0.00001) RY*( 3)Br 1 s( 0.40%)p99.99( 54.07%)d99.99( 45.52%) 22. (0.00000) RY*( 4)Br 1 s( 99.94%)p 0.00( 0.02%)d 0.00( 0.03%) 23. (0.00000) RY*( 5)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 7)Br 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 26. (0.00000) RY*( 8)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 9)Br 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 28. (0.00000) RY*(10)Br 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 29. (0.00000) RY*(11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(12)Br 1 s( 99.66%)p 0.00( 0.18%)d 0.00( 0.16%) 31. (0.00056) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 32. (0.00056) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 33. (0.00047) RY*( 3) H 2 s( 99.44%)p 0.01( 0.56%) -0.0036 0.9972 0.0000 0.0000 0.0747 34. (0.00009) RY*( 4) H 2 s( 0.79%)p99.99( 99.21%) 35. (0.00028) BD*( 1)Br 1 - H 2 ( 39.66%) 0.6298*Br 1 s( 13.51%)p 6.35( 85.75%)d 0.05( 0.73%) 0.0000 0.0000 0.0000 0.3665 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9249 -0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0856 ( 60.34%) -0.7768* H 2 s( 99.77%)p 0.00( 0.23%) 0.9988 0.0000 0.0000 0.0000 0.0482 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 ======================================================================================== 17. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3)Br 1 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 2)Br 1 / 33. RY*( 3) H 2 1.58 62.13 0.280 4. CR ( 3)Br 1 / 33. RY*( 3) H 2 2.03 15.41 0.158 9. CR ( 8)Br 1 / 34. RY*( 4) H 2 0.52 54.80 0.151 16. LP ( 1)Br 1 / 33. RY*( 3) H 2 0.91 1.52 0.033 17. LP ( 2)Br 1 / 31. RY*( 1) H 2 0.81 2.32 0.039 18. LP ( 3)Br 1 / 32. RY*( 2) H 2 0.81 2.32 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HBr) 1. BD ( 1)Br 1 - H 2 2.00000 -0.62031 2. CR ( 1)Br 1 2.00000 -476.74539 3. CR ( 2)Br 1 1.99996 -61.53112 33(v) 4. CR ( 3)Br 1 1.99988 -14.81405 33(v) 5. CR ( 4)Br 1 2.00000 -52.29084 6. CR ( 5)Br 1 2.00000 -10.63459 7. CR ( 6)Br 1 2.00000 -52.29084 8. CR ( 7)Br 1 2.00000 -10.63459 9. CR ( 8)Br 1 1.99998 -52.29551 34(v) 10. CR ( 9)Br 1 1.99989 -10.64423 11. CR ( 10)Br 1 2.00000 -2.64866 12. CR ( 11)Br 1 2.00000 -2.65926 13. CR ( 12)Br 1 2.00000 -2.65926 14. CR ( 13)Br 1 2.00000 -2.64866 15. CR ( 14)Br 1 1.99971 -2.66283 16. LP ( 1)Br 1 1.99968 -0.91797 33(v) 17. LP ( 2)Br 1 1.99944 -0.30734 31(v) 18. LP ( 3)Br 1 1.99944 -0.30734 32(v) 19. RY*( 1)Br 1 0.00004 0.62059 20. RY*( 2)Br 1 0.00000 5.71949 21. RY*( 3)Br 1 0.00001 0.73515 22. RY*( 4)Br 1 0.00000 66.76376 23. RY*( 5)Br 1 0.00000 0.49537 24. RY*( 6)Br 1 0.00000 0.49537 25. RY*( 7)Br 1 0.00000 9.37925 26. RY*( 8)Br 1 0.00000 0.46890 27. RY*( 9)Br 1 0.00000 0.48518 28. RY*( 10)Br 1 0.00000 0.48518 29. RY*( 11)Br 1 0.00000 0.46890 30. RY*( 12)Br 1 0.00000 0.80424 31. RY*( 1) H 2 0.00056 2.01640 32. RY*( 2) H 2 0.00056 2.01640 33. RY*( 3) H 2 0.00047 0.59790 34. RY*( 4) H 2 0.00009 2.50797 35. BD*( 1)Br 1 - H 2 0.00028 0.13904 ------------------------------- Total Lewis 35.99799 ( 99.9944%) Valence non-Lewis 0.00028 ( 0.0008%) Rydberg non-Lewis 0.00173 ( 0.0048%) ------------------------------- Total unit 1 36.00000 (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 --- -13.6810 -13.6810 -0.0027 0.0120 0.0122 2646.7728 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0167843 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 SG Frequencies -- 2646.7728 Red. masses -- 1.0205 Frc consts -- 4.2122 IR Inten -- 4.3692 Atom AN X Y Z 1 35 0.00 0.00 0.01 2 1 0.00 0.00 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 79.92616 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 7.14298 7.14298 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 12.12573 Rotational constant (GHZ): 252.659467 Zero-point vibrational energy 15831.2 (Joules/Mol) 3.78375 (Kcal/Mol) Vibrational temperatures: 3808.11 (Kelvin) Zero-point correction= 0.006030 (Hartree/Particle) Thermal correction to Energy= 0.008390 Thermal correction to Enthalpy= 0.009334 Thermal correction to Gibbs Free Energy= -0.013187 Sum of electronic and zero-point Energies= -2572.300416 Sum of electronic and thermal Energies= -2572.298056 Sum of electronic and thermal Enthalpies= -2572.297112 Sum of electronic and thermal Free Energies= -2572.319633 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.265 4.969 47.401 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.050 Rotational 0.592 1.987 8.351 Vibrational 3.784 0.001 0.000 Q Log10(Q) Ln(Q) Total Bot 0.116335D+07 6.065711 13.966816 Total V=0 0.690585D+09 8.839217 20.353049 Vib (Bot) 0.168459D-02 -2.773505 -6.386231 Vib (V=0) 0.100000D+01 0.000001 0.000003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.280859D+08 7.448489 17.150779 Rotational 0.245882D+02 1.390727 3.202267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000001357 2 1 0.000000000 0.000000000 0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001357 RMS 0.000000784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001357 RMS 0.000001357 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 R1 0.26381 ITU= 0 Eigenvalues --- 0.26381 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67918 0.00000 0.00000 -0.00001 -0.00001 2.67918 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.492270D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|Br1H1|AC4515|04- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|Br,0.,0.,0.0288816924|H,0.,0.,- 1.3888816924||Version=EM64W-G09RevD.01|State=1-SG|HF=-2572.3064461|RMS D=0.000e+000|RMSF=7.837e-007|ZeroPoint=0.0060298|Thermal=0.0083903|Dip ole=0.,0.,-0.3951868|DipoleDeriv=-0.1475079,0.,0.,0.,-0.1475079,0.,0., 0.,-0.0667826,0.1475079,0.,0.,0.,0.1475079,0.,0.,0.,0.0667826|Polar=12 .85627,0.,12.85627,0.,0.,18.9527359|PG=C*V [C*(H1Br1)]|NImag=0||-0.000 00705,0.,-0.00000705,0.,0.,0.26381463,0.00000705,0.,0.,-0.00000705,0., 0.00000705,0.,0.,-0.00000705,0.,0.,-0.26381463,0.,0.,0.26381463||0.,0. ,0.00000136,0.,0.,-0.00000136|||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 15:52:28 2016.