Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12400. 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 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\Br-\cd1017_y2_br_op tfr.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------ cd1017_y2_Br_optfr ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Br 0.88509 0.18634 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=1.00D-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 0.885093 0.186335 0.000000 --------------------------------------------------------------------- Stoichiometry Br(1-) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 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 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 83 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 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= 30 RedAO= T EigKep= 2.19D-03 NBF= 12 2 2 2 0 4 4 4 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 2 2 0 4 4 4 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. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=1113764. 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) = -2571.76133876 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -482.55803 -61.52067 -56.03997 -56.03997 -56.03997 Alpha occ. eigenvalues -- -8.23186 -6.17777 -6.17777 -6.17777 -2.29494 Alpha occ. eigenvalues -- -2.29494 -2.29494 -2.29494 -2.29494 -0.40431 Alpha occ. eigenvalues -- 0.02140 0.02140 0.02140 Alpha virt. eigenvalues -- 0.50035 0.78337 0.78337 0.78337 0.78337 Alpha virt. eigenvalues -- 0.78337 0.78559 0.78559 0.78559 1.80689 Alpha virt. eigenvalues -- 8.86793 71.66242 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -482.55803 -61.52067 -56.03997 -56.03997 -56.03997 1 1 Br 1S 0.99470 -0.42195 0.00000 0.00000 0.00000 2 2S 0.03154 1.16372 0.00000 0.00000 0.00000 3 3S -0.04091 -0.26796 0.00000 0.00000 0.00000 4 4S -0.04101 -0.39197 0.00000 0.00000 0.00000 5 5S -0.02408 -0.21238 0.00000 0.00000 0.00000 6 6S -0.01551 -0.13683 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.97714 0.00000 8 7PY 0.00000 0.00000 0.97714 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.97714 10 8PX 0.00000 0.00000 0.00000 0.06111 0.00000 11 8PY 0.00000 0.00000 0.06111 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.06111 13 9PX 0.00000 0.00000 0.00000 -0.01770 0.00000 14 9PY 0.00000 0.00000 -0.01770 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01770 16 10PX 0.00000 0.00000 0.00000 0.00729 0.00000 17 10PY 0.00000 0.00000 0.00729 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00729 19 11XX 0.03889 0.34923 0.00000 0.00000 0.00000 20 11YY 0.03889 0.34923 0.00000 0.00000 0.00000 21 11ZZ 0.03889 0.34923 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 0.00929 0.08180 0.00000 0.00000 0.00000 26 12YY 0.00929 0.08180 0.00000 0.00000 0.00000 27 12ZZ 0.00929 0.08180 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 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (EG)--O Eigenvalues -- -8.23186 -6.17777 -6.17777 -6.17777 -2.29494 1 1 Br 1S 0.16803 0.00000 0.00000 0.00000 0.00000 2 2S -0.93850 0.00000 0.00000 0.00000 0.00000 3 3S 0.85945 0.00000 0.00000 0.00000 0.00000 4 4S 1.24544 0.00000 0.00000 0.00000 0.00000 5 5S 0.31046 0.00000 0.00000 0.00000 0.00000 6 6S 0.20356 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 -0.43172 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 -0.43172 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 -0.43172 0.00000 10 8PX 0.00000 1.05958 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 1.05958 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 1.05958 0.00000 13 9PX 0.00000 0.02642 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.02642 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.02642 0.00000 16 10PX 0.00000 -0.00609 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.00609 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 -0.00609 0.00000 19 11XX -0.43410 0.00000 0.00000 0.00000 -0.35723 20 11YY -0.43410 0.00000 0.00000 0.00000 0.98341 21 11ZZ -0.43410 0.00000 0.00000 0.00000 -0.62618 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 -0.11998 0.00000 0.00000 0.00000 -0.00772 26 12YY -0.11998 0.00000 0.00000 0.00000 0.02125 27 12ZZ -0.11998 0.00000 0.00000 0.00000 -0.01353 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 11 12 13 14 15 (EG)--O (T2G)--O (T2G)--O (T2G)--O (A1G)--O Eigenvalues -- -2.29494 -2.29494 -2.29494 -2.29494 -0.40431 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.05316 2 2S 0.00000 0.00000 0.00000 0.00000 -0.34372 3 3S 0.00000 0.00000 0.00000 0.00000 0.39606 4 4S 0.00000 0.00000 0.00000 0.00000 0.71301 5 5S 0.00000 0.00000 0.00000 0.00000 -0.52331 6 6S 0.00000 0.00000 0.00000 0.00000 -0.54031 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 0.92930 0.00000 0.00000 0.00000 -0.17839 20 11YY -0.15528 0.00000 0.00000 0.00000 -0.17839 21 11ZZ -0.77402 0.00000 0.00000 0.00000 -0.17839 22 11XY 0.00000 0.99560 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.99560 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.99560 0.00000 25 12XX 0.02008 0.00000 0.00000 0.00000 -0.02867 26 12YY -0.00335 0.00000 0.00000 0.00000 -0.02867 27 12ZZ -0.01672 0.00000 0.00000 0.00000 -0.02867 28 12XY 0.00000 0.02151 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.02151 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.02151 0.00000 16 17 18 19 20 (T1U)--O (T1U)--O (T1U)--O (A1G)--V (EG)--V Eigenvalues -- 0.02140 0.02140 0.02140 0.50035 0.78337 1 1 Br 1S 0.00000 0.00000 0.00000 0.02725 0.00000 2 2S 0.00000 0.00000 0.00000 -0.22922 0.00000 3 3S 0.00000 0.00000 0.00000 0.36977 0.00000 4 4S 0.00000 0.00000 0.00000 0.34630 0.00000 5 5S 0.00000 0.00000 0.00000 -2.52589 0.00000 6 6S 0.00000 0.00000 0.00000 4.74499 0.00000 7 7PX 0.00000 0.00000 0.10314 0.00000 0.00000 8 7PY 0.10314 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.10314 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 -0.31686 0.00000 0.00000 11 8PY -0.31686 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 -0.31686 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.54046 0.00000 0.00000 14 9PY 0.54046 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.54046 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.59849 0.00000 0.00000 17 10PY 0.59849 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.59849 0.00000 0.00000 0.00000 19 11XX 0.00000 0.00000 0.00000 -0.18097 0.00165 20 11YY 0.00000 0.00000 0.00000 -0.18097 -0.19069 21 11ZZ 0.00000 0.00000 0.00000 -0.18097 0.18904 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 -1.13212 -0.00766 26 12YY 0.00000 0.00000 0.00000 -1.13212 0.88648 27 12ZZ 0.00000 0.00000 0.00000 -1.13212 -0.87882 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 21 22 23 24 25 (EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V Eigenvalues -- 0.78337 0.78337 0.78337 0.78337 0.78559 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.13094 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 -0.42046 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 1.36158 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 -1.22205 19 11XX -0.21923 0.00000 0.00000 0.00000 0.00000 20 11YY 0.10819 0.00000 0.00000 0.00000 0.00000 21 11ZZ 0.11104 0.00000 0.00000 0.00000 0.00000 22 11XY 0.00000 -0.21924 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 -0.21924 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 -0.21924 0.00000 25 12XX 1.01919 0.00000 0.00000 0.00000 0.00000 26 12YY -0.50296 0.00000 0.00000 0.00000 0.00000 27 12ZZ -0.51623 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 1.01922 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 1.01922 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 1.01922 0.00000 26 27 28 29 30 (T1U)--V (T1U)--V (A1G)--V (A1G)--V (A1G)--V Eigenvalues -- 0.78559 0.78559 1.80689 8.86793 71.66242 1 1 Br 1S 0.00000 0.00000 -0.06593 0.11247 -0.92500 2 2S 0.00000 0.00000 0.32133 -1.83238 -3.22204 3 3S 0.00000 0.00000 -0.13132 5.56334 9.84449 4 4S 0.00000 0.00000 -1.30966 -1.89201 19.53824 5 5S 0.00000 0.00000 0.06021 2.49841 8.32047 6 6S 0.00000 0.00000 4.98554 2.66201 4.47348 7 7PX 0.00000 0.13094 0.00000 0.00000 0.00000 8 7PY 0.13094 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 -0.42046 0.00000 0.00000 0.00000 11 8PY -0.42046 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 1.36158 0.00000 0.00000 0.00000 14 9PY 1.36158 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 -1.22205 0.00000 0.00000 0.00000 17 10PY -1.22205 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11XX 0.00000 0.00000 0.02738 -2.01200 -14.84910 20 11YY 0.00000 0.00000 0.02738 -2.01200 -14.84910 21 11ZZ 0.00000 0.00000 0.02738 -2.01200 -14.84910 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 -2.20957 -1.47288 -2.80152 26 12YY 0.00000 0.00000 -2.20957 -1.47288 -2.80152 27 12ZZ 0.00000 0.00000 -2.20957 -1.47288 -2.80152 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 Density Matrix: 1 2 3 4 5 1 1 Br 1S 2.39705 2 2S -1.27126 4.70831 3 3S 0.47569 -2.51170 1.93799 4 4S 0.74356 -3.74272 2.91900 4.42966 5 5S 0.18001 -0.71880 0.23491 0.19553 0.83186 6 6S 0.09558 -0.33009 -0.00349 -0.15491 0.75076 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 -0.38221 1.75270 -1.07782 -1.61264 -0.23304 20 11YY -0.38221 1.75270 -1.07782 -1.61264 -0.23304 21 11ZZ -0.38221 1.75270 -1.07782 -1.61264 -0.23304 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 -0.09392 0.43588 -0.27354 -0.40463 -0.07969 26 12YY -0.09392 0.43588 -0.27354 -0.40463 -0.07969 27 12ZZ -0.09392 0.43588 -0.27354 -0.40463 -0.07969 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 6 7 8 9 10 6 6S 0.70467 7 7PX 0.00000 2.30365 8 7PY 0.00000 0.00000 2.30365 9 7PZ 0.00000 0.00000 0.00000 2.30365 10 8PX 0.00000 -0.86082 0.00000 0.00000 2.45368 11 8PY 0.00000 0.00000 -0.86082 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.86082 0.00000 13 9PX 0.00000 0.05408 0.00000 0.00000 -0.28867 14 9PY 0.00000 0.00000 0.05408 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.05408 0.00000 16 10PX 0.00000 0.14295 0.00000 0.00000 -0.39129 17 10PY 0.00000 0.00000 0.14295 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.14295 0.00000 19 11XX -0.08074 0.00000 0.00000 0.00000 0.00000 20 11YY -0.08074 0.00000 0.00000 0.00000 0.00000 21 11ZZ -0.08074 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 -0.04054 0.00000 0.00000 0.00000 0.00000 26 12YY -0.04054 0.00000 0.00000 0.00000 0.00000 27 12ZZ -0.04054 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 11 12 13 14 15 11 8PY 2.45368 12 8PZ 0.00000 2.45368 13 9PX 0.00000 0.00000 0.58622 14 9PY -0.28867 0.00000 0.00000 0.58622 15 9PZ 0.00000 -0.28867 0.00000 0.00000 0.58622 16 10PX 0.00000 0.00000 0.64635 0.00000 0.00000 17 10PY -0.39129 0.00000 0.00000 0.64635 0.00000 18 10PZ 0.00000 -0.39129 0.00000 0.00000 0.64635 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 16 17 18 19 20 16 10PX 0.71657 17 10PY 0.00000 0.71657 18 10PZ 0.00000 0.00000 0.71657 19 11XX 0.00000 0.00000 0.00000 2.66990 20 11YY 0.00000 0.00000 0.00000 -0.30373 2.66990 21 11ZZ 0.00000 0.00000 0.00000 -0.30373 -0.30373 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 0.21508 0.15084 26 12YY 0.00000 0.00000 0.00000 0.15084 0.21508 27 12ZZ 0.00000 0.00000 0.00000 0.15084 0.15084 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 21 22 23 24 25 21 11ZZ 2.66990 22 11XY 0.00000 1.98242 23 11XZ 0.00000 0.00000 1.98242 24 11YZ 0.00000 0.00000 0.00000 1.98242 25 12XX 0.15084 0.00000 0.00000 0.00000 0.04491 26 12YY 0.15084 0.00000 0.00000 0.00000 0.04353 27 12ZZ 0.21508 0.00000 0.00000 0.00000 0.04353 28 12XY 0.00000 0.04283 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.04283 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.04283 0.00000 26 27 28 29 30 26 12YY 0.04491 27 12ZZ 0.04353 0.04491 28 12XY 0.00000 0.00000 0.00093 29 12XZ 0.00000 0.00000 0.00000 0.00093 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00093 Full Mulliken population analysis: 1 2 3 4 5 1 1 Br 1S 2.39705 2 2S -0.50256 4.70831 3 3S 0.07042 -1.82623 1.93799 4 4S 0.06033 -1.76883 2.57317 4.42966 5 5S 0.00448 -0.11738 0.09477 0.12668 0.83186 6 6S 0.00116 -0.02680 -0.00074 -0.05755 0.63527 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 -0.00946 0.56965 -0.69416 -1.19042 -0.12505 20 11YY -0.00946 0.56965 -0.69416 -1.19042 -0.12505 21 11ZZ -0.00946 0.56965 -0.69416 -1.19042 -0.12505 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 0.00136 -0.00732 -0.03780 -0.04060 26 12YY 0.00000 0.00136 -0.00732 -0.03780 -0.04060 27 12ZZ 0.00000 0.00136 -0.00732 -0.03780 -0.04060 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 6 7 8 9 10 6 6S 0.70467 7 7PX 0.00000 2.30365 8 7PY 0.00000 0.00000 2.30365 9 7PZ 0.00000 0.00000 0.00000 2.30365 10 8PX 0.00000 -0.30888 0.00000 0.00000 2.45368 11 8PY 0.00000 0.00000 -0.30888 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.30888 0.00000 13 9PX 0.00000 0.00153 0.00000 0.00000 -0.10695 14 9PY 0.00000 0.00000 0.00153 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00153 0.00000 16 10PX 0.00000 0.00095 0.00000 0.00000 -0.04444 17 10PY 0.00000 0.00000 0.00095 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00095 0.00000 19 11XX -0.02654 0.00000 0.00000 0.00000 0.00000 20 11YY -0.02654 0.00000 0.00000 0.00000 0.00000 21 11ZZ -0.02654 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 -0.02867 0.00000 0.00000 0.00000 0.00000 26 12YY -0.02867 0.00000 0.00000 0.00000 0.00000 27 12ZZ -0.02867 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 11 12 13 14 15 11 8PY 2.45368 12 8PZ 0.00000 2.45368 13 9PX 0.00000 0.00000 0.58622 14 9PY -0.10695 0.00000 0.00000 0.58622 15 9PZ 0.00000 -0.10695 0.00000 0.00000 0.58622 16 10PX 0.00000 0.00000 0.42772 0.00000 0.00000 17 10PY -0.04444 0.00000 0.00000 0.42772 0.00000 18 10PZ 0.00000 -0.04444 0.00000 0.00000 0.42772 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 16 17 18 19 20 16 10PX 0.71657 17 10PY 0.00000 0.71657 18 10PZ 0.00000 0.00000 0.71657 19 11XX 0.00000 0.00000 0.00000 2.66990 20 11YY 0.00000 0.00000 0.00000 -0.10124 2.66990 21 11ZZ 0.00000 0.00000 0.00000 -0.10124 -0.10124 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 0.04181 0.00977 26 12YY 0.00000 0.00000 0.00000 0.00977 0.04181 27 12ZZ 0.00000 0.00000 0.00000 0.00977 0.00977 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 21 22 23 24 25 21 11ZZ 2.66990 22 11XY 0.00000 1.98242 23 11XZ 0.00000 0.00000 1.98242 24 11YZ 0.00000 0.00000 0.00000 1.98242 25 12XX 0.00977 0.00000 0.00000 0.00000 0.04491 26 12YY 0.00977 0.00000 0.00000 0.00000 0.01451 27 12ZZ 0.04181 0.00000 0.00000 0.00000 0.01451 28 12XY 0.00000 0.00833 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00833 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00833 0.00000 26 27 28 29 30 26 12YY 0.04491 27 12ZZ 0.01451 0.04491 28 12XY 0.00000 0.00000 0.00093 29 12XZ 0.00000 0.00000 0.00000 0.00093 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00093 Gross orbital populations: 1 1 1 Br 1S 2.00247 2 2S 2.17952 3 3S 0.74493 4 4S 1.67882 5 5S 1.07872 6 6S 1.09040 7 7PX 1.99725 8 7PY 1.99725 9 7PZ 1.99725 10 8PX 1.99341 11 8PY 1.99341 12 8PZ 1.99341 13 9PX 0.90853 14 9PY 0.90853 15 9PZ 0.90853 16 10PX 1.10081 17 10PY 1.10081 18 10PZ 1.10081 19 11XX 1.05279 20 11YY 1.05279 21 11ZZ 1.05279 22 11XY 1.99075 23 11XZ 1.99075 24 11YZ 1.99075 25 12XX 0.02226 26 12YY 0.02226 27 12ZZ 0.02226 28 12XY 0.00925 29 12XZ 0.00925 30 12YZ 0.00925 Condensed to atoms (all electrons): 1 1 Br 36.000000 Mulliken charges: 1 1 Br -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -1.000000 Electronic spatial extent (au): = 48.1017 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5662 YY= -21.5662 ZZ= -21.5662 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.8103 YYYY= -26.8103 ZZZZ= -26.8103 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.9368 XXZZ= -8.9368 YYZZ= -8.9368 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.146701637980D+03 KE= 2.556267680123D+03 Symmetry AG KE= 1.555028078719D+03 Symmetry B1G KE= 4.280013753593D+01 Symmetry B2G KE= 4.280013753593D+01 Symmetry B3G KE= 4.280013753593D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.909463962655D+02 Symmetry B2U KE= 2.909463962655D+02 Symmetry B3U KE= 2.909463962655D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -482.558026 583.590736 2 (A1G)--O -61.520666 119.682164 3 (T1U)--O -56.039966 117.149721 4 (T1U)--O -56.039966 117.149721 5 (T1U)--O -56.039966 117.149721 6 (A1G)--O -8.231856 27.639455 7 (T1U)--O -6.177771 26.149528 8 (T1U)--O -6.177771 26.149528 9 (T1U)--O -6.177771 26.149528 10 (EG)--O -2.294941 21.400069 11 (EG)--O -2.294941 21.400069 12 (T2G)--O -2.294941 21.400069 13 (T2G)--O -2.294941 21.400069 14 (T2G)--O -2.294941 21.400069 15 (A1G)--O -0.404310 3.801547 16 (T1U)--O 0.021396 2.173949 17 (T1U)--O 0.021396 2.173949 18 (T1U)--O 0.021396 2.173949 19 (A1G)--V 0.500347 1.616135 20 (EG)--V 0.783367 2.092838 21 (EG)--V 0.783367 2.092838 22 (T2G)--V 0.783367 2.092838 23 (T2G)--V 0.783367 2.092838 24 (T2G)--V 0.783367 2.092838 25 (T1U)--V 0.785590 3.671978 26 (T1U)--V 0.785590 3.671978 27 (T1U)--V 0.785590 3.671978 28 (A1G)--V 1.806886 6.548194 29 (A1G)--V 8.867934 33.030322 30 (A1G)--V 71.662420 330.159645 Total kinetic energy from orbitals= 2.556267680123D+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: cd1017_y2_Br_optfr Storage needed: 3084 in NPA, 4802 in NBO ( 805306359 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 4S) 2.00000 -9.21285 2 Br 1 S Cor( 2S) 2.00000 -53.73690 3 Br 1 S Val( 1S) 2.00000 -478.59732 4 Br 1 S Cor( 3S) 2.00000 -11.16779 5 Br 1 S Ryd( 8S) 0.00000 65.31810 6 Br 1 S Ryd( 5S) 0.00000 0.63077 7 Br 1 S Ryd( 6S) 0.00000 4.72839 8 Br 1 S Ryd( 7S) 0.00000 12.16032 9 Br 1 px Cor( 4p) 2.00000 -2.20306 10 Br 1 px Cor( 2p) 2.00000 -37.82941 11 Br 1 px Val( 3p) 2.00000 -22.16387 12 Br 1 px Ryd( 5p) 0.00000 0.78559 13 Br 1 py Cor( 4p) 2.00000 -2.20306 14 Br 1 py Cor( 2p) 2.00000 -37.82941 15 Br 1 py Val( 3p) 2.00000 -22.16387 16 Br 1 py Ryd( 5p) 0.00000 0.78559 17 Br 1 pz Cor( 4p) 2.00000 -2.20306 18 Br 1 pz Cor( 2p) 2.00000 -37.82941 19 Br 1 pz Val( 3p) 2.00000 -22.16387 20 Br 1 pz Ryd( 5p) 0.00000 0.78559 21 Br 1 dxy Cor( 3d) 2.00000 -2.29494 22 Br 1 dxy Ryd( 4d) 0.00000 0.78337 23 Br 1 dxz Cor( 3d) 2.00000 -2.29494 24 Br 1 dxz Ryd( 4d) 0.00000 0.78337 25 Br 1 dyz Cor( 3d) 2.00000 -2.29494 26 Br 1 dyz Ryd( 4d) 0.00000 0.78337 27 Br 1 dx2y2 Cor( 3d) 2.00000 -2.29494 28 Br 1 dx2y2 Ryd( 4d) 0.00000 0.78337 29 Br 1 dz2 Cor( 3d) 2.00000 -2.29494 30 Br 1 dz2 Ryd( 4d) 0.00000 0.78337 WARNING: Population inversion found on atom Br 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -1.00000 28.00000 8.00000 0.00000 36.00000 ======================================================================= * Total * -1.00000 28.00000 8.00000 0.00000 36.00000 Natural Population -------------------------------------------------------- Core 28.00000 (100.0000% of 28) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 36.00000 (100.0000% of 36) Natural Rydberg Basis 0.00000 ( 0.0000% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core] 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 36.00000 0.00000 14 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 28.00000 (100.000% of 28) Valence Lewis 8.00000 (100.000% of 8) ================== ============================ Total Lewis 36.00000 (100.000% of 36) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 36) Rydberg non-Lewis 0.00000 ( 0.000% of 36) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (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 2. (2.00000) CR ( 2)Br 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 3)Br 1 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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 5. (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 6. (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 7. (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 8. (2.00000) 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 9. (2.00000) 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 10. (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 11. (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 12. (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 13. (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 14. (2.00000) 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 15. (2.00000) LP ( 1)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 16. (2.00000) LP ( 2)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 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 17. (2.00000) LP ( 3)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 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 18. (2.00000) LP ( 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 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 19. (0.00000) RY*( 1)Br 1 s(100.00%) 20. (0.00000) RY*( 2)Br 1 s(100.00%) 21. (0.00000) RY*( 3)Br 1 s(100.00%) 22. (0.00000) RY*( 4)Br 1 s(100.00%) 23. (0.00000) RY*( 5)Br 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Br 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Br 1 s( 0.00%)p 1.00(100.00%) 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 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(10)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 16. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Br 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Br 1 -- -- 0.0 0.0 -- -- -- -- 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Br) 1. CR ( 1)Br 1 2.00000 -9.21285 2. CR ( 2)Br 1 2.00000 -53.73690 3. CR ( 3)Br 1 2.00000 -11.16779 4. CR ( 4)Br 1 2.00000 -2.20306 5. CR ( 5)Br 1 2.00000 -37.82941 6. CR ( 6)Br 1 2.00000 -2.20306 7. CR ( 7)Br 1 2.00000 -37.82941 8. CR ( 8)Br 1 2.00000 -2.20306 9. CR ( 9)Br 1 2.00000 -37.82941 10. CR ( 10)Br 1 2.00000 -2.29494 11. CR ( 11)Br 1 2.00000 -2.29494 12. CR ( 12)Br 1 2.00000 -2.29494 13. CR ( 13)Br 1 2.00000 -2.29494 14. CR ( 14)Br 1 2.00000 -2.29494 15. LP ( 1)Br 1 2.00000 -478.59732 16. LP ( 2)Br 1 2.00000 -22.16387 17. LP ( 3)Br 1 2.00000 -22.16387 18. LP ( 4)Br 1 2.00000 -22.16387 19. RY*( 1)Br 1 0.00000 65.31810 20. RY*( 2)Br 1 0.00000 0.63077 21. RY*( 3)Br 1 0.00000 4.72839 22. RY*( 4)Br 1 0.00000 12.16032 23. RY*( 5)Br 1 0.00000 0.78559 24. RY*( 6)Br 1 0.00000 0.78559 25. RY*( 7)Br 1 0.00000 0.78559 26. RY*( 8)Br 1 0.00000 0.78337 27. RY*( 9)Br 1 0.00000 0.78337 28. RY*( 10)Br 1 0.00000 0.78337 29. RY*( 11)Br 1 0.00000 0.78337 30. RY*( 12)Br 1 0.00000 0.78337 ------------------------------- Total Lewis 36.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 -1.00000 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 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- RFO step: Lambda= 0.00000000D+00 EMin= 1.67258367D+00 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.67258 0.00000 0.00000 0.00000 0.00000 1.67258 Y1 0.35212 0.00000 0.00000 0.00000 0.00000 0.35212 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.885093 0.186335 0.000000 --------------------------------------------------------------------- Stoichiometry Br(1-) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 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 0.000000 --------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-SKCH-135-040|FOpt|RB3LYP|6-31G(d,p)|Br1(1-)|CD10 17|02-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||cd1017_y2_Br_optfr||-1,1|Br,0.88509316,0.1863354,0.||Version =EM64W-G09RevD.01|State=1-A1G|HF=-2571.7613388|RMSD=4.634e-009|RMSF=0. 000e+000|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=OH [O(Br1)]|| @ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 18:45:38 2019. 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=-5,116=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: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\Br-\cd1017_y2_br_optfr.chk" ------------------ cd1017_y2_Br_optfr ------------------ Charge = -1 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. Br 0.885093160000 0.186335400000 0.000000000000 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.885093 0.186335 0.000000 --------------------------------------------------------------------- Stoichiometry Br(1-) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 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 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 83 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 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= 30 RedAO= T EigKep= 2.19D-03 NBF= 12 2 2 2 0 4 4 4 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 2 2 0 4 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\Br-\cd1017_y2_br_optfr.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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=1113764. 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) = -2571.76133876 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 **** Warning!!: The largest alpha MO coefficient is 0.19538237D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 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=1 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=1099769. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.60D-15 1.67D-08 XBig12= 7.83D+00 1.66D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.60D-15 1.67D-08 XBig12= 9.49D-01 7.30D-01. 3 vectors produced by pass 2 Test12= 3.60D-15 1.67D-08 XBig12= 8.59D-04 2.54D-02. 3 vectors produced by pass 3 Test12= 3.60D-15 1.67D-08 XBig12= 1.86D-07 3.55D-04. 3 vectors produced by pass 4 Test12= 3.60D-15 1.67D-08 XBig12= 1.44D-11 2.49D-06. InvSVY: IOpt=1 It= 1 EMax= 5.57D-17 Solved reduced A of dimension 15 with 3 vectors. Isotropic polarizability for W= 0.000000 14.42 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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -482.55803 -61.52067 -56.03997 -56.03997 -56.03997 Alpha occ. eigenvalues -- -8.23186 -6.17777 -6.17777 -6.17777 -2.29494 Alpha occ. eigenvalues -- -2.29494 -2.29494 -2.29494 -2.29494 -0.40431 Alpha occ. eigenvalues -- 0.02140 0.02140 0.02140 Alpha virt. eigenvalues -- 0.50035 0.78337 0.78337 0.78337 0.78337 Alpha virt. eigenvalues -- 0.78337 0.78559 0.78559 0.78559 1.80689 Alpha virt. eigenvalues -- 8.86793 71.66242 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -482.55803 -61.52067 -56.03997 -56.03997 -56.03997 1 1 Br 1S 0.99470 -0.42195 0.00000 0.00000 0.00000 2 2S 0.03154 1.16372 0.00000 0.00000 0.00000 3 3S -0.04091 -0.26796 0.00000 0.00000 0.00000 4 4S -0.04101 -0.39197 0.00000 0.00000 0.00000 5 5S -0.02408 -0.21238 0.00000 0.00000 0.00000 6 6S -0.01551 -0.13683 0.00000 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 0.00000 0.00000 0.97714 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.06111 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.06111 12 8PZ 0.00000 0.00000 0.06111 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 -0.01770 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.01770 15 9PZ 0.00000 0.00000 -0.01770 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00729 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00729 18 10PZ 0.00000 0.00000 0.00729 0.00000 0.00000 19 11XX 0.03889 0.34923 0.00000 0.00000 0.00000 20 11YY 0.03889 0.34923 0.00000 0.00000 0.00000 21 11ZZ 0.03889 0.34923 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 0.00929 0.08180 0.00000 0.00000 0.00000 26 12YY 0.00929 0.08180 0.00000 0.00000 0.00000 27 12ZZ 0.00929 0.08180 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 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (EG)--O Eigenvalues -- -8.23186 -6.17777 -6.17777 -6.17777 -2.29494 1 1 Br 1S 0.16803 0.00000 0.00000 0.00000 0.00000 2 2S -0.93850 0.00000 0.00000 0.00000 0.00000 3 3S 0.85945 0.00000 0.00000 0.00000 0.00000 4 4S 1.24544 0.00000 0.00000 0.00000 0.00000 5 5S 0.31046 0.00000 0.00000 0.00000 0.00000 6 6S 0.20356 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 -0.43172 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 -0.43172 0.00000 9 7PZ 0.00000 0.00000 -0.43172 0.00000 0.00000 10 8PX 0.00000 1.05958 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 1.05958 0.00000 12 8PZ 0.00000 0.00000 1.05958 0.00000 0.00000 13 9PX 0.00000 0.02642 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.02642 0.00000 15 9PZ 0.00000 0.00000 0.02642 0.00000 0.00000 16 10PX 0.00000 -0.00609 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 -0.00609 0.00000 18 10PZ 0.00000 0.00000 -0.00609 0.00000 0.00000 19 11XX -0.43410 0.00000 0.00000 0.00000 -0.62237 20 11YY -0.43410 0.00000 0.00000 0.00000 -0.36179 21 11ZZ -0.43410 0.00000 0.00000 0.00000 0.98416 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 -0.11998 0.00000 0.00000 0.00000 -0.01345 26 12YY -0.11998 0.00000 0.00000 0.00000 -0.00782 27 12ZZ -0.11998 0.00000 0.00000 0.00000 0.02126 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 11 12 13 14 15 (EG)--O (T2G)--O (T2G)--O (T2G)--O (A1G)--O Eigenvalues -- -2.29494 -2.29494 -2.29494 -2.29494 -0.40431 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.05316 2 2S 0.00000 0.00000 0.00000 0.00000 -0.34372 3 3S 0.00000 0.00000 0.00000 0.00000 0.39606 4 4S 0.00000 0.00000 0.00000 0.00000 0.71301 5 5S 0.00000 0.00000 0.00000 0.00000 -0.52331 6 6S 0.00000 0.00000 0.00000 0.00000 -0.54031 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 -0.77709 0.00000 0.00000 0.00000 -0.17839 20 11YY 0.92753 0.00000 0.00000 0.00000 -0.17839 21 11ZZ -0.15044 0.00000 0.00000 0.00000 -0.17839 22 11XY 0.00000 0.99560 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.99560 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.99560 0.00000 25 12XX -0.01679 0.00000 0.00000 0.00000 -0.02867 26 12YY 0.02004 0.00000 0.00000 0.00000 -0.02867 27 12ZZ -0.00325 0.00000 0.00000 0.00000 -0.02867 28 12XY 0.00000 0.02151 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.02151 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.02151 0.00000 16 17 18 19 20 (T1U)--O (T1U)--O (T1U)--O (A1G)--V (EG)--V Eigenvalues -- 0.02140 0.02140 0.02140 0.50035 0.78337 1 1 Br 1S 0.00000 0.00000 0.00000 0.02725 0.00000 2 2S 0.00000 0.00000 0.00000 -0.22922 0.00000 3 3S 0.00000 0.00000 0.00000 0.36977 0.00000 4 4S 0.00000 0.00000 0.00000 0.34630 0.00000 5 5S 0.00000 0.00000 0.00000 -2.52589 0.00000 6 6S 0.00000 0.00000 0.00000 4.74499 0.00000 7 7PX 0.10314 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.10314 0.00000 0.00000 9 7PZ 0.00000 0.10314 0.00000 0.00000 0.00000 10 8PX -0.31686 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.31686 0.00000 0.00000 12 8PZ 0.00000 -0.31686 0.00000 0.00000 0.00000 13 9PX 0.54046 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.54046 0.00000 0.00000 15 9PZ 0.00000 0.54046 0.00000 0.00000 0.00000 16 10PX 0.59849 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.59849 0.00000 0.00000 18 10PZ 0.00000 0.59849 0.00000 0.00000 0.00000 19 11XX 0.00000 0.00000 0.00000 -0.18097 0.16179 20 11YY 0.00000 0.00000 0.00000 -0.18097 0.04724 21 11ZZ 0.00000 0.00000 0.00000 -0.18097 -0.20903 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 -1.13212 -0.75212 26 12YY 0.00000 0.00000 0.00000 -1.13212 -0.21963 27 12ZZ 0.00000 0.00000 0.00000 -1.13212 0.97175 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 21 22 23 24 25 (EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V Eigenvalues -- 0.78337 0.78337 0.78337 0.78337 0.78559 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 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0.00000 0.00000 27 12ZZ -0.30744 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 1.01922 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 1.01922 0.00000 30 12YZ 0.00000 0.00000 1.01922 0.00000 0.00000 26 27 28 29 30 (T1U)--V (T1U)--V (A1G)--V (A1G)--V (A1G)--V Eigenvalues -- 0.78559 0.78559 1.80689 8.86793 71.66242 1 1 Br 1S 0.00000 0.00000 -0.06593 0.11247 -0.92500 2 2S 0.00000 0.00000 0.32133 -1.83238 -3.22204 3 3S 0.00000 0.00000 -0.13132 5.56334 9.84449 4 4S 0.00000 0.00000 -1.30966 -1.89201 19.53824 5 5S 0.00000 0.00000 0.06021 2.49841 8.32047 6 6S 0.00000 0.00000 4.98554 2.66201 4.47348 7 7PX 0.00000 0.13094 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.13094 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 -0.42046 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ -0.42046 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 1.36158 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 1.36158 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 -1.22205 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ -1.22205 0.00000 0.00000 0.00000 0.00000 19 11XX 0.00000 0.00000 0.02738 -2.01200 -14.84910 20 11YY 0.00000 0.00000 0.02738 -2.01200 -14.84910 21 11ZZ 0.00000 0.00000 0.02738 -2.01200 -14.84910 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 -2.20957 -1.47288 -2.80152 26 12YY 0.00000 0.00000 -2.20957 -1.47288 -2.80152 27 12ZZ 0.00000 0.00000 -2.20957 -1.47288 -2.80152 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 Density Matrix: 1 2 3 4 5 1 1 Br 1S 2.39705 2 2S -1.27126 4.70831 3 3S 0.47569 -2.51170 1.93799 4 4S 0.74356 -3.74272 2.91900 4.42966 5 5S 0.18001 -0.71880 0.23491 0.19553 0.83186 6 6S 0.09558 -0.33009 -0.00349 -0.15491 0.75076 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 -0.38221 1.75270 -1.07782 -1.61264 -0.23304 20 11YY -0.38221 1.75270 -1.07782 -1.61264 -0.23304 21 11ZZ -0.38221 1.75270 -1.07782 -1.61264 -0.23304 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 -0.09392 0.43588 -0.27354 -0.40463 -0.07969 26 12YY -0.09392 0.43588 -0.27354 -0.40463 -0.07969 27 12ZZ -0.09392 0.43588 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0.00000 25 12XX -0.04054 0.00000 0.00000 0.00000 0.00000 26 12YY -0.04054 0.00000 0.00000 0.00000 0.00000 27 12ZZ -0.04054 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 11 12 13 14 15 11 8PY 2.45368 12 8PZ 0.00000 2.45368 13 9PX 0.00000 0.00000 0.58622 14 9PY -0.28867 0.00000 0.00000 0.58622 15 9PZ 0.00000 -0.28867 0.00000 0.00000 0.58622 16 10PX 0.00000 0.00000 0.64635 0.00000 0.00000 17 10PY -0.39129 0.00000 0.00000 0.64635 0.00000 18 10PZ 0.00000 -0.39129 0.00000 0.00000 0.64635 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 16 17 18 19 20 16 10PX 0.71657 17 10PY 0.00000 0.71657 18 10PZ 0.00000 0.00000 0.71657 19 11XX 0.00000 0.00000 0.00000 2.66990 20 11YY 0.00000 0.00000 0.00000 -0.30373 2.66990 21 11ZZ 0.00000 0.00000 0.00000 -0.30373 -0.30373 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 0.21508 0.15084 26 12YY 0.00000 0.00000 0.00000 0.15084 0.21508 27 12ZZ 0.00000 0.00000 0.00000 0.15084 0.15084 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 21 22 23 24 25 21 11ZZ 2.66990 22 11XY 0.00000 1.98242 23 11XZ 0.00000 0.00000 1.98242 24 11YZ 0.00000 0.00000 0.00000 1.98242 25 12XX 0.15084 0.00000 0.00000 0.00000 0.04491 26 12YY 0.15084 0.00000 0.00000 0.00000 0.04353 27 12ZZ 0.21508 0.00000 0.00000 0.00000 0.04353 28 12XY 0.00000 0.04283 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.04283 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.04283 0.00000 26 27 28 29 30 26 12YY 0.04491 27 12ZZ 0.04353 0.04491 28 12XY 0.00000 0.00000 0.00093 29 12XZ 0.00000 0.00000 0.00000 0.00093 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00093 Full Mulliken population analysis: 1 2 3 4 5 1 1 Br 1S 2.39705 2 2S -0.50256 4.70831 3 3S 0.07042 -1.82623 1.93799 4 4S 0.06033 -1.76883 2.57317 4.42966 5 5S 0.00448 -0.11738 0.09477 0.12668 0.83186 6 6S 0.00116 -0.02680 -0.00074 -0.05755 0.63527 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 -0.00946 0.56965 -0.69416 -1.19042 -0.12505 20 11YY -0.00946 0.56965 -0.69416 -1.19042 -0.12505 21 11ZZ -0.00946 0.56965 -0.69416 -1.19042 -0.12505 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 0.00136 -0.00732 -0.03780 -0.04060 26 12YY 0.00000 0.00136 -0.00732 -0.03780 -0.04060 27 12ZZ 0.00000 0.00136 -0.00732 -0.03780 -0.04060 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 6 7 8 9 10 6 6S 0.70467 7 7PX 0.00000 2.30365 8 7PY 0.00000 0.00000 2.30365 9 7PZ 0.00000 0.00000 0.00000 2.30365 10 8PX 0.00000 -0.30888 0.00000 0.00000 2.45368 11 8PY 0.00000 0.00000 -0.30888 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.30888 0.00000 13 9PX 0.00000 0.00153 0.00000 0.00000 -0.10695 14 9PY 0.00000 0.00000 0.00153 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00153 0.00000 16 10PX 0.00000 0.00095 0.00000 0.00000 -0.04444 17 10PY 0.00000 0.00000 0.00095 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00095 0.00000 19 11XX -0.02654 0.00000 0.00000 0.00000 0.00000 20 11YY -0.02654 0.00000 0.00000 0.00000 0.00000 21 11ZZ -0.02654 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 -0.02867 0.00000 0.00000 0.00000 0.00000 26 12YY -0.02867 0.00000 0.00000 0.00000 0.00000 27 12ZZ -0.02867 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 11 12 13 14 15 11 8PY 2.45368 12 8PZ 0.00000 2.45368 13 9PX 0.00000 0.00000 0.58622 14 9PY -0.10695 0.00000 0.00000 0.58622 15 9PZ 0.00000 -0.10695 0.00000 0.00000 0.58622 16 10PX 0.00000 0.00000 0.42772 0.00000 0.00000 17 10PY -0.04444 0.00000 0.00000 0.42772 0.00000 18 10PZ 0.00000 -0.04444 0.00000 0.00000 0.42772 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 16 17 18 19 20 16 10PX 0.71657 17 10PY 0.00000 0.71657 18 10PZ 0.00000 0.00000 0.71657 19 11XX 0.00000 0.00000 0.00000 2.66990 20 11YY 0.00000 0.00000 0.00000 -0.10124 2.66990 21 11ZZ 0.00000 0.00000 0.00000 -0.10124 -0.10124 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 0.04181 0.00977 26 12YY 0.00000 0.00000 0.00000 0.00977 0.04181 27 12ZZ 0.00000 0.00000 0.00000 0.00977 0.00977 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 21 22 23 24 25 21 11ZZ 2.66990 22 11XY 0.00000 1.98242 23 11XZ 0.00000 0.00000 1.98242 24 11YZ 0.00000 0.00000 0.00000 1.98242 25 12XX 0.00977 0.00000 0.00000 0.00000 0.04491 26 12YY 0.00977 0.00000 0.00000 0.00000 0.01451 27 12ZZ 0.04181 0.00000 0.00000 0.00000 0.01451 28 12XY 0.00000 0.00833 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00833 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00833 0.00000 26 27 28 29 30 26 12YY 0.04491 27 12ZZ 0.01451 0.04491 28 12XY 0.00000 0.00000 0.00093 29 12XZ 0.00000 0.00000 0.00000 0.00093 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00093 Gross orbital populations: 1 1 1 Br 1S 2.00247 2 2S 2.17952 3 3S 0.74493 4 4S 1.67882 5 5S 1.07872 6 6S 1.09040 7 7PX 1.99725 8 7PY 1.99725 9 7PZ 1.99725 10 8PX 1.99341 11 8PY 1.99341 12 8PZ 1.99341 13 9PX 0.90853 14 9PY 0.90853 15 9PZ 0.90853 16 10PX 1.10081 17 10PY 1.10081 18 10PZ 1.10081 19 11XX 1.05279 20 11YY 1.05279 21 11ZZ 1.05279 22 11XY 1.99075 23 11XZ 1.99075 24 11YZ 1.99075 25 12XX 0.02226 26 12YY 0.02226 27 12ZZ 0.02226 28 12XY 0.00925 29 12XZ 0.00925 30 12YZ 0.00925 Condensed to atoms (all electrons): 1 1 Br 36.000000 Mulliken charges: 1 1 Br -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -1.000000 APT charges: 1 1 Br -1.000000 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -1.000000 Electronic spatial extent (au): = 48.1017 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5662 YY= -21.5662 ZZ= -21.5662 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.8103 YYYY= -26.8103 ZZZZ= -26.8103 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.9368 XXZZ= -8.9368 YYZZ= -8.9368 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.146701638775D+03 KE= 2.556267680352D+03 Symmetry AG KE= 1.555028078769D+03 Symmetry B1G KE= 4.280013754084D+01 Symmetry B2G KE= 4.280013754084D+01 Symmetry B3G KE= 4.280013754084D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.909463963202D+02 Symmetry B2U KE= 2.909463963202D+02 Symmetry B3U KE= 2.909463963202D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -482.558026 583.590736 2 (A1G)--O -61.520666 119.682164 3 (T1U)--O -56.039966 117.149721 4 (T1U)--O -56.039966 117.149721 5 (T1U)--O -56.039966 117.149721 6 (A1G)--O -8.231856 27.639455 7 (T1U)--O -6.177771 26.149528 8 (T1U)--O -6.177771 26.149528 9 (T1U)--O -6.177771 26.149528 10 (EG)--O -2.294941 21.400069 11 (EG)--O -2.294941 21.400069 12 (T2G)--O -2.294941 21.400069 13 (T2G)--O -2.294941 21.400069 14 (T2G)--O -2.294941 21.400069 15 (A1G)--O -0.404310 3.801547 16 (T1U)--O 0.021396 2.173949 17 (T1U)--O 0.021396 2.173949 18 (T1U)--O 0.021396 2.173949 19 (A1G)--V 0.500347 1.616135 20 (EG)--V 0.783367 2.092838 21 (EG)--V 0.783367 2.092838 22 (T2G)--V 0.783367 2.092838 23 (T2G)--V 0.783367 2.092838 24 (T2G)--V 0.783367 2.092838 25 (T1U)--V 0.785590 3.671978 26 (T1U)--V 0.785590 3.671978 27 (T1U)--V 0.785590 3.671978 28 (A1G)--V 1.806886 6.548194 29 (A1G)--V 8.867934 33.030322 30 (A1G)--V 71.662420 330.159645 Total kinetic energy from orbitals= 2.556267680352D+03 Exact polarizability: 14.418 0.000 14.418 0.000 0.000 14.418 Approx polarizability: 20.797 0.000 20.797 0.000 0.000 20.797 ******************************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: cd1017_y2_Br_optfr Storage needed: 3084 in NPA, 4802 in NBO ( 805306359 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 4S) 2.00000 -9.62212 2 Br 1 S Cor( 2S) 2.00000 -62.04499 3 Br 1 S Cor( 3S) 2.00000 -32.19145 4 Br 1 S Val( 1S) 2.00000 -448.85629 5 Br 1 S Ryd( 8S) 0.00000 69.54980 6 Br 1 S Ryd( 7S) 0.00000 8.50415 7 Br 1 S Ryd( 6S) 0.00000 3.82304 8 Br 1 S Ryd( 5S) 0.00000 0.96060 9 Br 1 px Cor( 2p) 2.00000 -46.62343 10 Br 1 px Cor( 4p) 2.00000 -1.59840 11 Br 1 px Val( 3p) 2.00000 -13.97451 12 Br 1 px Ryd( 5p) 0.00000 0.78559 13 Br 1 py Cor( 2p) 2.00000 -46.62343 14 Br 1 py Cor( 4p) 2.00000 -1.59840 15 Br 1 py Val( 3p) 2.00000 -13.97451 16 Br 1 py Ryd( 5p) 0.00000 0.78559 17 Br 1 pz Cor( 2p) 2.00000 -46.62343 18 Br 1 pz Cor( 4p) 2.00000 -1.59840 19 Br 1 pz Val( 3p) 2.00000 -13.97451 20 Br 1 pz Ryd( 5p) 0.00000 0.78559 21 Br 1 dxy Cor( 3d) 2.00000 -2.29494 22 Br 1 dxy Ryd( 4d) 0.00000 0.78337 23 Br 1 dxz Cor( 3d) 2.00000 -2.29494 24 Br 1 dxz Ryd( 4d) 0.00000 0.78337 25 Br 1 dyz Cor( 3d) 2.00000 -2.29494 26 Br 1 dyz Ryd( 4d) 0.00000 0.78337 27 Br 1 dx2y2 Cor( 3d) 2.00000 -2.29494 28 Br 1 dx2y2 Ryd( 4d) 0.00000 0.78337 29 Br 1 dz2 Cor( 3d) 2.00000 -2.29494 30 Br 1 dz2 Ryd( 4d) 0.00000 0.78337 WARNING: Population inversion found on atom Br 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -1.00000 28.00000 8.00000 0.00000 36.00000 ======================================================================= * Total * -1.00000 28.00000 8.00000 0.00000 36.00000 Natural Population -------------------------------------------------------- Core 28.00000 (100.0000% of 28) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 36.00000 (100.0000% of 36) Natural Rydberg Basis 0.00000 ( 0.0000% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core] 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 36.00000 0.00000 14 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 28.00000 (100.000% of 28) Valence Lewis 8.00000 (100.000% of 8) ================== ============================ Total Lewis 36.00000 (100.000% of 36) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 36) Rydberg non-Lewis 0.00000 ( 0.000% of 36) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (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 2. (2.00000) CR ( 2)Br 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) 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 4. (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 5. (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 6. (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 7. (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 8. (2.00000) 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 9. (2.00000) 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 10. (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 11. (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 12. (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 13. (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 14. (2.00000) 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 15. (2.00000) LP ( 1)Br 1 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) LP ( 2)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 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 17. (2.00000) LP ( 3)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 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 18. (2.00000) LP ( 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 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 19. (0.00000) RY*( 1)Br 1 s(100.00%) 20. (0.00000) RY*( 2)Br 1 s(100.00%) 21. (0.00000) RY*( 3)Br 1 s(100.00%) 22. (0.00000) RY*( 4)Br 1 s(100.00%) 23. (0.00000) RY*( 5)Br 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Br 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Br 1 s( 0.00%)p 1.00(100.00%) 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 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(10)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 16. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Br 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Br 1 -- -- 0.0 0.0 -- -- -- -- 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Br) 1. CR ( 1)Br 1 2.00000 -9.62212 2. CR ( 2)Br 1 2.00000 -62.04499 3. CR ( 3)Br 1 2.00000 -32.19145 4. CR ( 4)Br 1 2.00000 -46.62343 5. CR ( 5)Br 1 2.00000 -1.59840 6. CR ( 6)Br 1 2.00000 -46.62343 7. CR ( 7)Br 1 2.00000 -1.59840 8. CR ( 8)Br 1 2.00000 -46.62343 9. CR ( 9)Br 1 2.00000 -1.59840 10. CR ( 10)Br 1 2.00000 -2.29494 11. CR ( 11)Br 1 2.00000 -2.29494 12. CR ( 12)Br 1 2.00000 -2.29494 13. CR ( 13)Br 1 2.00000 -2.29494 14. CR ( 14)Br 1 2.00000 -2.29494 15. LP ( 1)Br 1 2.00000 -448.85629 16. LP ( 2)Br 1 2.00000 -13.97451 17. LP ( 3)Br 1 2.00000 -13.97451 18. LP ( 4)Br 1 2.00000 -13.97451 19. RY*( 1)Br 1 0.00000 69.54980 20. RY*( 2)Br 1 0.00000 8.50415 21. RY*( 3)Br 1 0.00000 3.82304 22. RY*( 4)Br 1 0.00000 0.96060 23. RY*( 5)Br 1 0.00000 0.78559 24. RY*( 6)Br 1 0.00000 0.78559 25. RY*( 7)Br 1 0.00000 0.78559 26. RY*( 8)Br 1 0.00000 0.78337 27. RY*( 9)Br 1 0.00000 0.78337 28. RY*( 10)Br 1 0.00000 0.78337 29. RY*( 11)Br 1 0.00000 0.78337 30. RY*( 12)Br 1 0.00000 0.78337 ------------------------------- Total Lewis 36.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0250 -0.0250 -0.0250 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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: ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Molecular mass: 78.91834 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.016176 Sum of electronic and zero-point Energies= -2571.761339 Sum of electronic and thermal Energies= -2571.759922 Sum of electronic and thermal Enthalpies= -2571.758978 Sum of electronic and thermal Free Energies= -2571.777514 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 0.889 2.981 39.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.012 Rotational 0.000 0.000 0.000 Vibrational 0.000 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.275564D+08 7.440222 17.131744 Total V=0 0.275564D+08 7.440222 17.131744 Vib (Bot) 0.100000D+01 0.000000 0.000000 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.275564D+08 7.440222 17.131744 Rotational 0.100000D+01 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- Angle between quadratic step and forces= 90.00 degrees. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.67258 0.00000 0.00000 0.00000 0.00000 1.67258 Y1 0.35212 0.00000 0.00000 0.00000 0.00000 0.35212 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|Br1(1-)|CD10 17|02-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||cd1017_y2_Br_optfr||-1,1|Br,0.88509316,0.1863354,0 .||Version=EM64W-G09RevD.01|State=1-A1G|HF=-2571.7613388|RMSD=1.215e-0 09|RMSF=0.000e+000|Thermal=0.0014163|Dipole=0.,0.,0.|DipoleDeriv=-1.,0 .,0.,0.,-1.,0.,0.,0.,-1.|Polar=14.4184825,0.,14.4184825,0.,0.,14.41848 25|PG=OH [O(Br1)]|NImag=0||0.,0.,0.,0.,0.,0.||0.,0.,0.|||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 18:46:01 2019.