Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2016 ****************************************** %chk=C:\G09W\help\chlorine.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 Cl 0. 0. 1. Cl 0. 0. -1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.000000 2 17 0 0.000000 0.000000 -1.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.000000 2 17 0 0.000000 0.000000 -1.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.2261308 7.2261308 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 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 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 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. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 76.4661066413 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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) = -920.349285240 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60104-101.60104 -9.51712 -9.51712 -7.28464 Alpha occ. eigenvalues -- -7.28461 -7.26924 -7.26924 -7.26922 -7.26922 Alpha occ. eigenvalues -- -0.94366 -0.77298 -0.47788 -0.41152 -0.41152 Alpha occ. eigenvalues -- -0.31022 -0.31022 Alpha virt. eigenvalues -- -0.12886 0.31548 0.37037 0.38950 0.40701 Alpha virt. eigenvalues -- 0.40701 0.45507 0.45507 0.51552 0.70062 Alpha virt. eigenvalues -- 0.70062 0.76905 0.81497 0.81497 0.84457 Alpha virt. eigenvalues -- 0.84457 0.95320 0.95320 1.27905 4.10424 Alpha virt. eigenvalues -- 4.22902 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGG)--O Eigenvalues -- -101.60104-101.60104 -9.51712 -9.51712 -7.28464 1 1 Cl 1S 0.70428 0.70428 -0.20128 -0.20129 -0.00148 2 2S 0.01072 0.01072 0.72291 0.72277 0.00535 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00479 -0.00499 0.70060 6 3S -0.01486 -0.01488 0.05240 0.05260 -0.00144 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00004 -0.00114 -0.00039 0.02067 10 4S 0.00127 0.00105 -0.01237 -0.00768 -0.00057 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00296 0.00032 -0.00613 14 5XX 0.00533 0.00535 -0.01162 -0.01199 0.00018 15 5YY 0.00533 0.00535 -0.01162 -0.01199 0.00018 16 5ZZ 0.00527 0.00541 -0.01071 -0.01205 0.00081 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20128 -0.20129 -0.00148 21 2S -0.01072 0.01072 -0.72291 0.72277 0.00535 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00479 0.00499 -0.70060 25 3S 0.01486 -0.01488 -0.05240 0.05260 -0.00144 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00004 -0.00114 0.00039 -0.02067 29 4S -0.00127 0.00105 0.01237 -0.00768 -0.00057 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00296 -0.00032 0.00613 33 5XX -0.00533 0.00535 0.01162 -0.01199 0.00018 34 5YY -0.00533 0.00535 0.01162 -0.01199 0.00018 35 5ZZ -0.00527 0.00541 0.01071 -0.01205 0.00081 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28461 -7.26924 -7.26924 -7.26922 -7.26922 1 1 Cl 1S -0.00147 0.00000 0.00000 0.00000 0.00000 2 2S 0.00535 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70083 0.00000 0.70092 0.00000 4 2PY 0.00000 0.00000 0.70083 0.00000 0.70092 5 2PZ 0.70029 0.00000 0.00000 0.00000 0.00000 6 3S 0.00005 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01995 0.00000 0.01962 0.00000 8 3PY 0.00000 0.00000 0.01995 0.00000 0.01962 9 3PZ 0.02167 0.00000 0.00000 0.00000 0.00000 10 4S 0.00319 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00623 0.00000 -0.00478 0.00000 12 4PY 0.00000 0.00000 -0.00623 0.00000 -0.00478 13 4PZ -0.00734 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00021 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00021 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00183 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00032 0.00000 -0.00029 0.00000 19 5YZ 0.00000 0.00000 -0.00032 0.00000 -0.00029 20 2 Cl 1S 0.00147 0.00000 0.00000 0.00000 0.00000 21 2S -0.00535 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70083 0.00000 0.70092 0.00000 23 2PY 0.00000 0.00000 -0.70083 0.00000 0.70092 24 2PZ 0.70029 0.00000 0.00000 0.00000 0.00000 25 3S -0.00005 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01995 0.00000 0.01962 0.00000 27 3PY 0.00000 0.00000 -0.01995 0.00000 0.01962 28 3PZ 0.02167 0.00000 0.00000 0.00000 0.00000 29 4S -0.00319 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00623 0.00000 -0.00478 0.00000 31 4PY 0.00000 0.00000 0.00623 0.00000 -0.00478 32 4PZ -0.00734 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00021 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00021 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00183 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00032 0.00000 0.00029 0.00000 38 5YZ 0.00000 0.00000 -0.00032 0.00000 0.00029 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.94366 -0.77298 -0.47788 -0.41152 -0.41152 1 1 Cl 1S 0.05690 0.06284 0.01825 0.00000 0.00000 2 2S -0.25483 -0.28232 -0.08456 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19794 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19794 5 2PZ 0.05586 -0.02884 -0.20337 0.00000 0.00000 6 3S 0.50677 0.58704 0.18237 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50522 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50522 9 3PZ -0.13604 0.06543 0.52050 0.00000 0.00000 10 4S 0.17147 0.26121 0.14149 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24343 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24343 13 4PZ -0.01614 0.00699 0.17723 0.00000 0.00000 14 5XX -0.01817 -0.00543 0.01257 0.00000 0.00000 15 5YY -0.01817 -0.00543 0.01257 0.00000 0.00000 16 5ZZ 0.04011 -0.01126 -0.05810 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03592 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03592 20 2 Cl 1S 0.05690 -0.06284 0.01825 0.00000 0.00000 21 2S -0.25483 0.28232 -0.08456 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19794 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19794 24 2PZ -0.05586 -0.02884 0.20337 0.00000 0.00000 25 3S 0.50677 -0.58704 0.18237 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50522 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50522 28 3PZ 0.13604 0.06543 -0.52050 0.00000 0.00000 29 4S 0.17147 -0.26121 0.14149 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24343 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24343 32 4PZ 0.01614 0.00699 -0.17723 0.00000 0.00000 33 5XX -0.01817 0.00543 0.01257 0.00000 0.00000 34 5YY -0.01817 0.00543 0.01257 0.00000 0.00000 35 5ZZ 0.04011 0.01126 -0.05810 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03592 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03592 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31022 -0.31022 -0.12886 0.31548 0.37037 1 1 Cl 1S 0.00000 0.00000 -0.01947 -0.05056 -0.02736 2 2S 0.00000 0.00000 0.08888 0.07318 0.04821 3 2PX -0.21452 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21452 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21451 0.02501 0.18866 6 3S 0.00000 0.00000 -0.20505 -0.97992 -0.51872 7 3PX 0.55961 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55961 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57278 -0.06331 -0.70369 10 4S 0.00000 0.00000 -0.35714 1.11562 0.27091 11 4PX 0.31308 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.31308 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.59614 0.10001 0.96910 14 5XX 0.00000 0.00000 -0.02093 -0.02057 -0.01696 15 5YY 0.00000 0.00000 -0.02093 -0.02057 -0.01696 16 5ZZ 0.00000 0.00000 0.05773 -0.20012 -0.06122 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01332 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01332 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01947 -0.05056 0.02736 21 2S 0.00000 0.00000 -0.08888 0.07318 -0.04821 22 2PX 0.21452 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21452 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21451 -0.02501 0.18866 25 3S 0.00000 0.00000 0.20505 -0.97992 0.51872 26 3PX -0.55961 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55961 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57278 0.06331 -0.70369 29 4S 0.00000 0.00000 0.35714 1.11562 -0.27091 30 4PX -0.31308 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.31308 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.59614 -0.10001 0.96910 33 5XX 0.00000 0.00000 0.02093 -0.02057 0.01696 34 5YY 0.00000 0.00000 0.02093 -0.02057 0.01696 35 5ZZ 0.00000 0.00000 -0.05773 -0.20012 0.06122 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01332 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01332 0.00000 0.00000 0.00000 21 22 23 24 25 (SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.38950 0.40701 0.40701 0.45507 0.45507 1 1 Cl 1S -0.00440 0.00000 0.00000 0.00000 0.00000 2 2S 0.03240 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.21621 0.00000 0.20254 0.00000 4 2PY 0.00000 0.00000 -0.21621 0.00000 0.20254 5 2PZ 0.14920 0.00000 0.00000 0.00000 0.00000 6 3S -0.04799 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.82532 0.00000 -0.80277 0.00000 8 3PY 0.00000 0.00000 0.82532 0.00000 -0.80277 9 3PZ -0.66193 0.00000 0.00000 0.00000 0.00000 10 4S 0.14314 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.75739 0.00000 1.07608 0.00000 12 4PY 0.00000 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0.00000 -0.00137 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00137 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00727 -0.00006 -0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00224 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00224 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01086 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00294 19 5YZ 0.00000 0.00000 0.00000 0.00294 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16114 21 2S -0.00004 0.00000 0.00000 0.00000 -0.16550 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 24 2PZ -0.00010 0.00000 0.00000 0.00000 0.00000 25 3S 0.00273 0.00000 0.00000 0.00000 0.00060 26 3PX 0.00000 0.00000 0.00182 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00182 0.00000 28 3PZ 0.01101 0.00000 0.00000 0.00000 0.00000 29 4S 0.00057 0.00000 0.00000 0.00000 0.00234 30 4PX 0.00000 0.00000 0.00224 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00224 0.00000 32 4PZ 0.00727 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00006 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00006 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00148 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00010 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00010 0.00000 21 22 23 24 25 21 2S 2.39414 22 2PX 0.00000 2.13530 23 2PY 0.00000 0.00000 2.13530 24 2PZ 0.00000 0.00000 0.00000 2.05321 25 3S -0.15764 0.00000 0.00000 0.00000 1.28128 26 3PX 0.00000 -0.12517 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12517 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05577 0.00000 29 4S -0.07356 0.00000 0.00000 0.00000 0.43763 30 4PX 0.00000 -0.01757 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01757 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00665 0.00000 33 5XX -0.00363 0.00000 0.00000 0.00000 -0.01670 34 5YY -0.00363 0.00000 0.00000 0.00000 -0.01670 35 5ZZ -0.00566 0.00000 0.00000 0.00000 0.00257 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13838 27 3PY 0.00000 1.13838 28 3PZ 0.00000 0.00000 0.58921 29 4S 0.00000 0.00000 0.00000 0.23575 30 4PX 0.37206 0.00000 0.00000 0.00000 0.31467 31 4PY 0.00000 0.37206 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.11813 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00305 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00305 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00493 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31467 32 4PZ 0.00000 0.06364 33 5XX 0.00000 0.00000 0.00171 34 5YY 0.00000 0.00000 0.00057 0.00171 35 5ZZ 0.00000 0.00000 -0.00071 -0.00071 0.01086 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00294 38 5YZ 0.00000 0.00000 0.00294 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98816 3 2PX 1.99299 4 2PY 1.99299 5 2PZ 1.98714 6 3S 1.49981 7 3PX 1.36977 8 3PY 1.36977 9 3PZ 0.79951 10 4S 0.53161 11 4PX 0.63015 12 4PY 0.63015 13 4PZ 0.21874 14 5XX -0.02395 15 5YY -0.02395 16 5ZZ 0.02427 17 5XY 0.00000 18 5XZ 0.00709 19 5YZ 0.00709 20 2 Cl 1S 1.99866 21 2S 1.98816 22 2PX 1.99299 23 2PY 1.99299 24 2PZ 1.98714 25 3S 1.49981 26 3PX 1.36977 27 3PY 1.36977 28 3PZ 0.79951 29 4S 0.53161 30 4PX 0.63015 31 4PY 0.63015 32 4PZ 0.21874 33 5XX -0.02395 34 5YY -0.02395 35 5ZZ 0.02427 36 5XY 0.00000 37 5XZ 0.00709 38 5YZ 0.00709 Condensed to atoms (all electrons): 1 2 1 Cl 16.980741 0.019259 2 Cl 0.019259 16.980741 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 175.7691 Charge= 0.0000 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= -25.2980 YY= -25.2980 ZZ= -22.5105 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9292 YY= -0.9292 ZZ= 1.8583 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= -27.5830 YYYY= -27.5830 ZZZZ= -150.9052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.1943 XXZZ= -34.4454 YYZZ= -34.4454 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.646610664125D+01 E-N=-2.339991107315D+03 KE= 9.177154490595D+02 Symmetry AG KE= 3.690621566372D+02 Symmetry B1G KE= 3.080033916892D-35 Symmetry B2G KE= 4.632932837005D+01 Symmetry B3G KE= 4.632932837005D+01 Symmetry AU KE= 8.474079733426D-35 Symmetry B1U KE= 3.649849629190D+02 Symmetry B2U KE= 4.550483638161D+01 Symmetry B3U KE= 4.550483638161D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.601041 136.907086 2 (SGG)--O -101.601039 136.907364 3 (SGU)--O -9.517122 21.548555 4 (SGG)--O -9.517117 21.548811 5 (SGG)--O -7.284643 20.544035 6 (SGU)--O -7.284611 20.530142 7 (PIG)--O -7.269239 20.555501 8 (PIG)--O -7.269239 20.555501 9 (PIU)--O -7.269215 20.559365 10 (PIU)--O -7.269215 20.559365 11 (SGG)--O -0.943665 2.929427 12 (SGU)--O -0.772984 3.506698 13 (SGG)--O -0.477876 2.601440 14 (PIU)--O -0.411518 2.193054 15 (PIU)--O -0.411518 2.193054 16 (PIG)--O -0.310221 2.609163 17 (PIG)--O -0.310221 2.609163 18 (SGU)--V -0.128858 3.045035 19 (SGG)--V 0.315480 2.184202 20 (SGU)--V 0.370373 2.704889 21 (SGG)--V 0.389503 2.023546 22 (PIU)--V 0.407013 2.773457 23 (PIU)--V 0.407013 2.773457 24 (PIG)--V 0.455074 2.589579 25 (PIG)--V 0.455074 2.589579 26 (SGU)--V 0.515516 2.314726 27 (PIU)--V 0.700620 2.482198 28 (PIU)--V 0.700620 2.482198 29 (SGG)--V 0.769052 3.165888 30 (DLTG)--V 0.814967 2.606139 31 (DLTG)--V 0.814969 2.606139 32 (DLTU)--V 0.844568 2.644040 33 (DLTU)--V 0.844571 2.644040 34 (PIG)--V 0.953196 2.801988 35 (PIG)--V 0.953196 2.801988 36 (SGU)--V 1.279048 3.122693 37 (SGG)--V 4.104244 15.003609 38 (SGU)--V 4.229019 14.955030 Total kinetic energy from orbitals= 9.177154490595D+02 ******************************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: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.74417 2 Cl 1 S Cor( 2S) 1.99992 -10.23520 3 Cl 1 S Val( 3S) 1.93459 -0.94235 4 Cl 1 S Ryd( 4S) 0.00319 0.47064 5 Cl 1 S Ryd( 5S) 0.00000 4.13759 6 Cl 1 px Cor( 2p) 2.00000 -7.26824 7 Cl 1 px Val( 3p) 1.99610 -0.35989 8 Cl 1 px Ryd( 4p) 0.00104 0.44166 9 Cl 1 py Cor( 2p) 2.00000 -7.26824 10 Cl 1 py Val( 3p) 1.99610 -0.35989 11 Cl 1 py Ryd( 4p) 0.00104 0.44166 12 Cl 1 pz Cor( 2p) 1.99998 -7.28296 13 Cl 1 pz Val( 3p) 1.04910 -0.34175 14 Cl 1 pz Ryd( 4p) 0.00397 0.46521 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82977 16 Cl 1 dxz Ryd( 3d) 0.00285 0.81432 17 Cl 1 dyz Ryd( 3d) 0.00285 0.81432 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82977 19 Cl 1 dz2 Ryd( 3d) 0.00924 0.89463 20 Cl 2 S Cor( 1S) 2.00000 -100.74417 21 Cl 2 S Cor( 2S) 1.99992 -10.23520 22 Cl 2 S Val( 3S) 1.93459 -0.94235 23 Cl 2 S Ryd( 4S) 0.00319 0.47064 24 Cl 2 S Ryd( 5S) 0.00000 4.13759 25 Cl 2 px Cor( 2p) 2.00000 -7.26824 26 Cl 2 px Val( 3p) 1.99610 -0.35989 27 Cl 2 px Ryd( 4p) 0.00104 0.44166 28 Cl 2 py Cor( 2p) 2.00000 -7.26824 29 Cl 2 py Val( 3p) 1.99610 -0.35989 30 Cl 2 py Ryd( 4p) 0.00104 0.44166 31 Cl 2 pz Cor( 2p) 1.99998 -7.28296 32 Cl 2 pz Val( 3p) 1.04910 -0.34175 33 Cl 2 pz Ryd( 4p) 0.00397 0.46521 34 Cl 2 dxy Ryd( 3d) 0.00000 0.82977 35 Cl 2 dxz Ryd( 3d) 0.00285 0.81432 36 Cl 2 dyz Ryd( 3d) 0.00285 0.81432 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82977 38 Cl 2 dz2 Ryd( 3d) 0.00924 0.89463 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99990 6.97590 0.02420 17.00000 Cl 2 0.00000 9.99990 6.97590 0.02420 17.00000 ======================================================================= * Total * 0.00000 19.99980 13.95181 0.04839 34.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 13.95181 ( 99.6558% of 14) Natural Minimal Basis 33.95161 ( 99.8577% of 34) Natural Rydberg Basis 0.04839 ( 0.1423% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.93)3p( 5.04)3d( 0.01)4p( 0.01) Cl 2 [core]3S( 1.93)3p( 5.04)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.98813 0.01187 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99980 ( 99.999% of 20) Valence Lewis 13.98833 ( 99.917% of 14) ================== ============================ Total Lewis 33.98813 ( 99.965% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.01187 ( 0.035% of 34) ================== ============================ Total non-Lewis 0.01187 ( 0.035% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 6.67%)p13.85( 92.42%)d 0.14( 0.91%) 0.0000 0.0000 -0.2523 0.0554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9593 -0.0627 0.0000 0.0000 0.0000 0.0000 -0.0953 ( 50.00%) 0.7071*Cl 2 s( 6.67%)p13.85( 92.42%)d 0.14( 0.91%) 0.0000 0.0000 -0.2523 0.0554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9593 0.0627 0.0000 0.0000 0.0000 0.0000 -0.0953 2. (2.00000) CR ( 1)Cl 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 3. (1.99992) CR ( 2)Cl 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 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 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 6. (1.99998) CR ( 5)Cl 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99992) CR ( 2)Cl 2 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 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 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 11. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99990) LP ( 1)Cl 1 s( 93.56%)p 0.07( 6.44%)d 0.00( 0.00%) 0.0000 0.0000 0.9672 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2538 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0006 13. (1.99714) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0000 14. (1.99714) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0000 0.0000 15. (1.99990) LP ( 1)Cl 2 s( 93.56%)p 0.07( 6.44%)d 0.00( 0.00%) 0.0000 0.0000 0.9672 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2538 0.0030 0.0000 0.0000 0.0000 0.0000 0.0006 16. (1.99714) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0167 0.0000 0.0000 0.0000 17. (1.99714) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0167 0.0000 0.0000 18. (0.00287) RY*( 1)Cl 1 s( 0.00%)p 1.00( 19.80%)d 4.05( 80.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.4449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8955 0.0000 0.0000 0.0000 19. (0.00287) RY*( 2)Cl 1 s( 0.00%)p 1.00( 19.80%)d 4.05( 80.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.4449 0.0000 0.0000 0.0000 0.0000 0.0000 0.8955 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.85%)p 8.49( 7.23%)d99.99( 91.91%) 0.0000 0.0000 0.0278 0.0802 -0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1087 -0.2460 0.0000 0.0000 0.0000 0.0000 -0.9587 21. (0.00004) RY*( 4)Cl 1 s( 38.04%)p 1.47( 55.77%)d 0.16( 6.19%) 22. (0.00000) RY*( 5)Cl 1 s( 61.04%)p 0.62( 38.13%)d 0.01( 0.83%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.84%)p 0.00( 0.00%)d 0.00( 0.15%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 80.22%)d 0.25( 19.78%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 80.22%)d 0.25( 19.78%) 28. (0.00287) RY*( 1)Cl 2 s( 0.00%)p 1.00( 19.80%)d 4.05( 80.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.4449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8955 0.0000 0.0000 0.0000 29. (0.00287) RY*( 2)Cl 2 s( 0.00%)p 1.00( 19.80%)d 4.05( 80.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.4449 0.0000 0.0000 0.0000 0.0000 0.0000 0.8955 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.85%)p 8.49( 7.23%)d99.99( 91.91%) 0.0000 0.0000 0.0278 0.0802 -0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1087 0.2460 0.0000 0.0000 0.0000 0.0000 -0.9587 31. (0.00004) RY*( 4)Cl 2 s( 38.04%)p 1.47( 55.77%)d 0.16( 6.19%) 32. (0.00000) RY*( 5)Cl 2 s( 61.04%)p 0.62( 38.13%)d 0.01( 0.83%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.84%)p 0.00( 0.00%)d 0.00( 0.15%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 80.22%)d 0.25( 19.78%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 80.22%)d 0.25( 19.78%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 6.67%)p13.85( 92.42%)d 0.14( 0.91%) ( 50.00%) -0.7071*Cl 2 s( 6.67%)p13.85( 92.42%)d 0.14( 0.91%) 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 ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 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 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.92 1.07 0.040 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.92 1.07 0.040 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.92 1.07 0.040 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.92 1.07 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.65441 2. CR ( 1)Cl 1 2.00000 -100.74417 3. CR ( 2)Cl 1 1.99992 -10.23517 4. CR ( 3)Cl 1 2.00000 -7.26824 5. CR ( 4)Cl 1 2.00000 -7.26824 6. CR ( 5)Cl 1 1.99998 -7.28296 7. CR ( 1)Cl 2 2.00000 -100.74417 8. CR ( 2)Cl 2 1.99992 -10.23517 9. CR ( 3)Cl 2 2.00000 -7.26824 10. CR ( 4)Cl 2 2.00000 -7.26824 11. CR ( 5)Cl 2 1.99998 -7.28296 12. LP ( 1)Cl 1 1.99990 -0.91002 13. LP ( 2)Cl 1 1.99714 -0.36032 28(v) 14. LP ( 3)Cl 1 1.99714 -0.36032 29(v) 15. LP ( 1)Cl 2 1.99990 -0.91002 16. LP ( 2)Cl 2 1.99714 -0.36032 18(v) 17. LP ( 3)Cl 2 1.99714 -0.36032 19(v) 18. RY*( 1)Cl 1 0.00287 0.70918 19. RY*( 2)Cl 1 0.00287 0.70918 20. RY*( 3)Cl 1 0.00016 0.76101 21. RY*( 4)Cl 1 0.00004 0.67065 22. RY*( 5)Cl 1 0.00000 0.38620 23. RY*( 6)Cl 1 0.00000 0.82977 24. RY*( 7)Cl 1 0.00000 4.13826 25. RY*( 8)Cl 1 0.00000 0.54723 26. RY*( 9)Cl 1 0.00000 0.82977 27. RY*( 10)Cl 1 0.00000 0.54723 28. RY*( 1)Cl 2 0.00287 0.70918 29. RY*( 2)Cl 2 0.00287 0.70918 30. RY*( 3)Cl 2 0.00016 0.76101 31. RY*( 4)Cl 2 0.00004 0.67065 32. RY*( 5)Cl 2 0.00000 0.38620 33. RY*( 6)Cl 2 0.00000 0.82977 34. RY*( 7)Cl 2 0.00000 4.13826 35. RY*( 8)Cl 2 0.00000 0.54723 36. RY*( 9)Cl 2 0.00000 0.82977 37. RY*( 10)Cl 2 0.00000 0.54723 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.06991 ------------------------------- Total Lewis 33.98813 ( 99.9651%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01187 ( 0.0349%) ------------------------------- Total unit 1 34.00000 (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 17 0.000000000 0.000000000 0.015624731 2 17 0.000000000 0.000000000 -0.015624731 ------------------------------------------------------------------- Cartesian Forces: Max 0.015624731 RMS 0.009020943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015624731 RMS 0.015624731 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 0.34590 ITU= 0 Eigenvalues --- 0.34590 RFO step: Lambda=-7.04347452D-04 EMin= 3.45903313D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03187568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77945 0.01562 0.00000 0.04508 0.04508 3.82453 Item Value Threshold Converged? Maximum Force 0.015625 0.000450 NO RMS Force 0.015625 0.000300 NO Maximum Displacement 0.022540 0.001800 NO RMS Displacement 0.031876 0.001200 NO Predicted change in Energy=-3.528894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.011927 2 17 0 0.000000 0.000000 -1.011927 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.011927 2 17 0 0.000000 0.000000 -1.011927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.0567887 7.0567887 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 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 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 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. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.5648153871 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "C:\G09W\help\chlorine.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 (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=1164811. 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) = -920.349774996 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0029 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 17 0.000000000 0.000000000 0.006283066 2 17 0.000000000 0.000000000 -0.006283066 ------------------------------------------------------------------- Cartesian Forces: Max 0.006283066 RMS 0.003627530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006283066 RMS 0.006283066 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= -4.90D-04 DEPred=-3.53D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 5.0454D-01 1.3524D-01 Trust test= 1.39D+00 RLast= 4.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.20723 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20723 RFO step: Lambda= 0.00000000D+00 EMin= 2.07228688D-01 Quartic linear search produced a step of 0.74563. Iteration 1 RMS(Cart)= 0.02376750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82453 0.00628 0.03361 0.00000 0.03361 3.85814 Item Value Threshold Converged? Maximum Force 0.006283 0.000450 NO RMS Force 0.006283 0.000300 NO Maximum Displacement 0.016806 0.001800 NO RMS Displacement 0.023767 0.001200 NO Predicted change in Energy=-9.412620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020821 2 17 0 0.000000 0.000000 -1.020821 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020821 2 17 0 0.000000 0.000000 -1.020821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9343662 6.9343662 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 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 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 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. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9064914137 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "C:\G09W\help\chlorine.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 (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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) = -920.349878864 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0029 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 17 0.000000000 0.000000000 -0.000011452 2 17 0.000000000 0.000000000 0.000011452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011452 RMS 0.000006612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011452 RMS 0.000011452 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= -1.04D-04 DEPred=-9.41D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 5.0454D-01 1.0084D-01 Trust test= 1.10D+00 RLast= 3.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.18727 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.18727 RFO step: Lambda= 0.00000000D+00 EMin= 1.87268213D-01 Quartic linear search produced a step of -0.00190. Iteration 1 RMS(Cart)= 0.00004519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85814 -0.00001 -0.00006 0.00000 -0.00006 3.85808 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-3.494402D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020821 2 17 0 0.000000 0.000000 -1.020821 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020821 2 17 0 0.000000 0.000000 -1.020821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9343662 6.9343662 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40831 0.45496 0.45496 0.50906 0.71412 Alpha virt. eigenvalues -- 0.71412 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25631 4.11826 Alpha virt. eigenvalues -- 4.21379 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70085 0.00000 0.70092 4 2PY 0.00000 0.70085 0.00000 0.70092 0.00000 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00128 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01991 0.00000 0.01960 8 3PY 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4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00618 0.00000 -0.00477 31 4PY 0.00000 0.00618 0.00000 -0.00477 0.00000 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00027 0.00000 0.00029 38 5YZ 0.00000 -0.00027 0.00000 0.00029 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28257 -0.08073 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 5 2PZ 0.05182 -0.02660 -0.20298 0.00000 0.00000 6 3S 0.51039 0.58781 0.17694 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 9 3PZ -0.12647 0.06049 0.51939 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2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ -0.02198 0.00000 0.00000 2.05191 25 3S -0.47152 0.00000 0.00000 0.05308 1.28653 26 3PX 0.00000 -0.38421 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.38421 0.00000 0.00000 28 3PZ 0.05487 0.00000 0.00000 -0.16804 -0.12560 29 4S -0.28601 0.00000 0.00000 0.04495 0.52764 30 4PX 0.00000 -0.24521 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.24521 0.00000 0.00000 32 4PZ 0.02047 0.00000 0.00000 -0.09533 -0.05620 33 5XX -0.02329 0.00000 0.00000 0.00585 -0.02368 34 5YY -0.02329 0.00000 0.00000 0.00585 -0.02368 35 5ZZ -0.03686 0.00000 0.00000 -0.02609 0.00326 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00698 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.00698 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 -0.12355 0.23025 30 4PX 0.59364 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.59364 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.19442 -0.04582 0.00000 33 5XX 0.00000 0.00000 -0.01655 -0.00567 0.00000 34 5YY 0.00000 0.00000 -0.01655 -0.00567 0.00000 35 5ZZ 0.00000 0.00000 0.06869 -0.00647 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01958 0.00000 0.00000 0.00000 0.00864 38 5YZ 0.00000 0.01958 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 -0.00492 0.00168 34 5YY 0.00000 -0.00492 0.00168 0.00168 35 5ZZ 0.00000 0.02186 -0.00192 -0.00192 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00864 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.16554 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05191 6 3S 0.00061 -0.15834 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12504 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12504 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05469 10 4S 0.00233 -0.07312 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01751 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01751 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00681 14 5XX 0.00006 -0.00357 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00357 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00565 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00010 0.00000 0.00000 -0.00003 26 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 28 3PZ 0.00000 -0.00011 0.00000 0.00000 -0.00150 29 4S -0.00004 0.00134 0.00000 0.00000 0.00037 30 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00034 0.00000 32 4PZ -0.00006 0.00191 0.00000 0.00000 -0.00211 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.28653 7 3PX 0.00000 1.13699 8 3PY 0.00000 0.00000 1.13699 9 3PZ 0.00000 0.00000 0.00000 0.58063 10 4S 0.43577 0.00000 0.00000 0.00000 0.23025 11 4PX 0.00000 0.37063 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37063 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12138 0.00000 14 5XX -0.01719 0.00000 0.00000 0.00000 -0.00345 15 5YY -0.01719 0.00000 0.00000 0.00000 -0.00345 16 5ZZ 0.00237 0.00000 0.00000 0.00000 -0.00394 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 0.00000 -0.00011 0.00134 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 -0.00150 0.00037 25 3S -0.00529 0.00000 0.00000 0.00152 -0.01283 26 3PX 0.00000 -0.00316 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00316 0.00000 0.00000 28 3PZ 0.00152 0.00000 0.00000 0.08866 -0.01090 29 4S -0.01283 0.00000 0.00000 -0.01090 -0.01209 30 4PX 0.00000 -0.01173 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01173 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00227 0.00000 0.00000 0.00936 0.00067 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00144 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00144 0.00000 0.00000 11 12 13 14 15 11 4PX 0.31214 12 4PY 0.00000 0.31214 13 4PZ 0.00000 0.00000 0.06767 14 5XX 0.00000 0.00000 0.00000 0.00168 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00168 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01173 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01173 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02391 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02391 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00936 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962883 0.037117 2 Cl 0.037117 16.962883 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8683 Charge= 0.0000 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= -25.3575 YY= -25.3575 ZZ= -22.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9857 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= -27.7031 YYYY= -27.7031 ZZZZ= -155.9932 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4776 YYZZ= -35.4776 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490649141373D+01 E-N=-2.336809156967D+03 KE= 9.176461496266D+02 Symmetry AG KE= 3.690119701531D+02 Symmetry B1G KE= 2.576106745755D-35 Symmetry B2G KE= 4.631633465006D+01 Symmetry B3G KE= 4.631633465006D+01 Symmetry AU KE= 7.059515680297D-35 Symmetry B1U KE= 3.649882789840D+02 Symmetry B2U KE= 4.550661559470D+01 Symmetry B3U KE= 4.550661559470D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602975 136.907351 2 (SGG)--O -101.602974 136.907294 3 (SGU)--O -9.518290 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285913 20.531998 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270452 20.556187 8 (PIG)--O -7.270452 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933151 2.935085 12 (SGU)--O -0.777454 3.505457 13 (SGG)--O -0.473932 2.569125 14 (PIU)--O -0.406956 2.193586 15 (PIU)--O -0.406956 2.193586 16 (PIG)--O -0.313600 2.601980 17 (PIG)--O -0.313600 2.601980 18 (SGU)--V -0.142033 3.042242 19 (SGG)--V 0.317491 2.231885 20 (SGU)--V 0.367677 2.675488 21 (PIU)--V 0.405534 2.777343 22 (PIU)--V 0.405534 2.777343 23 (SGG)--V 0.408310 2.078959 24 (PIG)--V 0.454964 2.583551 25 (PIG)--V 0.454964 2.583551 26 (SGU)--V 0.509061 2.275870 27 (PIU)--V 0.714115 2.496782 28 (PIU)--V 0.714115 2.496782 29 (SGG)--V 0.754486 3.133136 30 (DLTG)--V 0.817872 2.609297 31 (DLTG)--V 0.817874 2.609297 32 (DLTU)--V 0.842558 2.640822 33 (DLTU)--V 0.842560 2.640822 34 (PIG)--V 0.938285 2.784352 35 (PIG)--V 0.938285 2.784352 36 (SGU)--V 1.256309 3.069339 37 (SGG)--V 4.118257 15.014896 38 (SGU)--V 4.213793 14.943470 Total kinetic energy from orbitals= 9.176461496266D+02 ******************************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: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78614 2 Cl 1 S Cor( 2S) 1.99994 -10.20142 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46454 5 Cl 1 S Ryd( 5S) 0.00000 4.14137 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46887 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88255 20 Cl 2 S Cor( 1S) 2.00000 -100.78614 21 Cl 2 S Cor( 2S) 1.99994 -10.20142 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46454 24 Cl 2 S Ryd( 5S) 0.00000 4.14137 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46887 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88255 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04064 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7109% of 14) Natural Minimal Basis 33.95936 ( 99.8805% of 34) Natural Rydberg Basis 0.04064 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 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 3. (1.99994) CR ( 2)Cl 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 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 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 6. (1.99999) CR ( 5)Cl 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 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 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 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 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1896 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.1896 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 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 ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 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 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62994 2. CR ( 1)Cl 1 2.00000 -100.78615 3. CR ( 2)Cl 1 1.99994 -10.20139 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78615 8. CR ( 2)Cl 2 1.99994 -10.20139 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71778 19. RY*( 2)Cl 1 0.00232 0.71778 20. RY*( 3)Cl 1 0.00016 0.78260 21. RY*( 4)Cl 1 0.00003 0.63791 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14353 25. RY*( 8)Cl 1 0.00000 0.53742 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53742 28. RY*( 1)Cl 2 0.00232 0.71778 29. RY*( 2)Cl 2 0.00232 0.71778 30. RY*( 3)Cl 2 0.00016 0.78260 31. RY*( 4)Cl 2 0.00003 0.63791 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14353 35. RY*( 8)Cl 2 0.00000 0.53742 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53742 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09217 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|Cl2|JR3915|03-Ma r-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,0.,0.,1.02082082 87|Cl,0.,0.,-1.0208208287||Version=EM64W-G09RevD.01|State=1-SGG|HF=-92 0.3498789|RMSD=1.566e-009|RMSF=6.612e-006|Dipole=0.,0.,0.|Quadrupole=- 0.7381562,-0.7381562,1.4763125,0.,0.,0.|PG=D*H [C*(Cl1.Cl1)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 14:12:19 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: "C:\G09W\help\chlorine.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,1.0208208287 Cl,0,0.,0.,-1.0208208287 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 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 17 0 0.000000 0.000000 1.020821 2 17 0 0.000000 0.000000 -1.020821 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020821 2 17 0 0.000000 0.000000 -1.020821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9343662 6.9343662 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 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 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 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. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9064914137 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "C:\G09W\help\chlorine.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 (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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) = -920.349878864 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 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=1139318. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.95D-15 1.67D-08 XBig12= 3.97D+01 6.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.95D-15 1.67D-08 XBig12= 8.50D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.55D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 5.49D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.69D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.15D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.42 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 (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40831 0.45496 0.45496 0.50906 0.71412 Alpha virt. eigenvalues -- 0.71412 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25631 4.11826 Alpha virt. eigenvalues -- 4.21379 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 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0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00936 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962883 0.037117 2 Cl 0.037117 16.962883 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 APT charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8683 Charge= 0.0000 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= -25.3575 YY= -25.3575 ZZ= -22.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9857 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= -27.7031 YYYY= -27.7031 ZZZZ= -155.9932 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4776 YYZZ= -35.4776 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490649141373D+01 E-N=-2.336809156967D+03 KE= 9.176461496266D+02 Symmetry AG KE= 3.690119701531D+02 Symmetry B1G KE= 2.576106745755D-35 Symmetry B2G KE= 4.631633465006D+01 Symmetry B3G KE= 4.631633465006D+01 Symmetry AU KE= 7.059515680298D-35 Symmetry B1U KE= 3.649882789840D+02 Symmetry B2U KE= 4.550661559470D+01 Symmetry B3U KE= 4.550661559470D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602975 136.907351 2 (SGG)--O -101.602974 136.907294 3 (SGU)--O -9.518290 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285913 20.531998 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270452 20.556187 8 (PIG)--O -7.270452 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933151 2.935085 12 (SGU)--O -0.777454 3.505457 13 (SGG)--O -0.473932 2.569125 14 (PIU)--O -0.406956 2.193586 15 (PIU)--O -0.406956 2.193586 16 (PIG)--O -0.313600 2.601980 17 (PIG)--O -0.313600 2.601980 18 (SGU)--V -0.142033 3.042242 19 (SGG)--V 0.317491 2.231885 20 (SGU)--V 0.367677 2.675488 21 (PIU)--V 0.405534 2.777343 22 (PIU)--V 0.405534 2.777343 23 (SGG)--V 0.408310 2.078959 24 (PIG)--V 0.454964 2.583551 25 (PIG)--V 0.454964 2.583551 26 (SGU)--V 0.509061 2.275870 27 (PIU)--V 0.714115 2.496782 28 (PIU)--V 0.714115 2.496782 29 (SGG)--V 0.754486 3.133136 30 (DLTG)--V 0.817872 2.609297 31 (DLTG)--V 0.817874 2.609297 32 (DLTU)--V 0.842558 2.640822 33 (DLTU)--V 0.842560 2.640822 34 (PIG)--V 0.938285 2.784352 35 (PIG)--V 0.938285 2.784352 36 (SGU)--V 1.256309 3.069339 37 (SGG)--V 4.118257 15.014896 38 (SGU)--V 4.213793 14.943470 Total kinetic energy from orbitals= 9.176461496266D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.860 Approx polarizability: 13.737 0.000 13.737 0.000 0.000 58.359 ******************************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: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78614 2 Cl 1 S Cor( 2S) 1.99994 -10.20142 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46454 5 Cl 1 S Ryd( 5S) 0.00000 4.14137 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46887 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88255 20 Cl 2 S Cor( 1S) 2.00000 -100.78614 21 Cl 2 S Cor( 2S) 1.99994 -10.20142 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46454 24 Cl 2 S Ryd( 5S) 0.00000 4.14137 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46887 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88255 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04064 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7109% of 14) Natural Minimal Basis 33.95936 ( 99.8805% of 34) Natural Rydberg Basis 0.04064 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 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 3. (1.99994) CR ( 2)Cl 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 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 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 6. (1.99999) CR ( 5)Cl 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 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 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 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 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1896 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.1896 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 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 ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 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 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62994 2. CR ( 1)Cl 1 2.00000 -100.78615 3. CR ( 2)Cl 1 1.99994 -10.20139 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78615 8. CR ( 2)Cl 2 1.99994 -10.20139 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71778 19. RY*( 2)Cl 1 0.00232 0.71778 20. RY*( 3)Cl 1 0.00016 0.78260 21. RY*( 4)Cl 1 0.00003 0.63791 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14353 25. RY*( 8)Cl 1 0.00000 0.53742 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53742 28. RY*( 1)Cl 2 0.00232 0.71778 29. RY*( 2)Cl 2 0.00232 0.71778 30. RY*( 3)Cl 2 0.00016 0.78260 31. RY*( 4)Cl 2 0.00003 0.63791 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14353 35. RY*( 8)Cl 2 0.00000 0.53742 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53742 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09217 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0076 0.0077 0.0078 9.7773 9.7773 520.4458 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: 1 SGG Frequencies -- 520.4458 Red. masses -- 34.9689 Frc consts -- 5.5806 IR Inten -- 0.0000 Atom AN X Y Z 1 17 0.00 0.00 0.71 2 17 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 69.93771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 260.26044 260.26044 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33280 Rotational constant (GHZ): 6.934366 Zero-point vibrational energy 3113.0 (Joules/Mol) 0.74401 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.80 (Kelvin) Zero-point correction= 0.001186 (Hartree/Particle) Thermal correction to Energy= 0.003756 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346123 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.173 53.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.118 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319254D+10 9.504136 21.884082 Total V=0 0.112073D+11 10.049502 23.139833 Vib (Bot) 0.310019D+00 -0.508612 -1.171123 Vib (Bot) 1 0.310019D+00 -0.508612 -1.171123 Vib (V=0) 0.108831D+01 0.036754 0.084628 Vib (V=0) 1 0.108831D+01 0.036754 0.084628 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447946D+03 2.651226 6.104673 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000011452 2 17 0.000000000 0.000000000 0.000011452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011452 RMS 0.000006612 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011452 RMS 0.000011452 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 0.17922 ITU= 0 Eigenvalues --- 0.17922 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85814 -0.00001 0.00000 -0.00006 -0.00006 3.85808 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-3.658847D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d,p)|Cl2|JR3915|03-Ma r-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|Cl,0.,0.,1.0208208287|Cl,0.,0.,-1 .0208208287||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498789|RMSD =0.000e+000|RMSF=6.612e-006|ZeroPoint=0.0011857|Thermal=0.0037555|Dipo le=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.|Polar=10.7025878,0.,10.7025878,0.,0.,33.8602706|PG=D*H [C*(Cl1 .Cl1)]|NImag=0||0.00006325,0.,0.00006325,0.,0.,0.17922304,-0.00006325, 0.,0.,0.00006325,0.,-0.00006325,0.,0.,0.00006325,0.,0.,-0.17922304,0., 0.,0.17922304||0.,0.,0.00001145,0.,0.,-0.00001145|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN 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 Thu Mar 03 14:12:27 2016.