Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9572. 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 22-Feb-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearla b\xumenghan_cl2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- cl2 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. -0.49455 Cl 0. 0. 0.49455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9891 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 -0.494552 2 17 0 0.000000 0.000000 0.494552 --------------------------------------------------------------------- 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 0.494552 2 17 0 0.000000 0.000000 -0.494552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 29.5448605 29.5448605 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 154.6169286137 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= 1.72D-03 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) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -916.982219680 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.9872 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.65244-101.65243 -9.78700 -9.67371 -7.59119 Alpha occ. eigenvalues -- -7.44212 -7.44212 -7.41339 -7.41339 -7.40900 Alpha occ. eigenvalues -- -1.37889 -0.79775 -0.79775 -0.64535 -0.47078 Alpha occ. eigenvalues -- -0.16257 -0.16257 Alpha virt. eigenvalues -- 0.16001 0.16001 0.16420 0.20998 0.34922 Alpha virt. eigenvalues -- 0.41434 0.41434 0.51585 0.51585 0.56449 Alpha virt. eigenvalues -- 0.66796 0.66796 0.85319 1.03708 1.03708 Alpha virt. eigenvalues -- 1.05178 1.84453 1.84453 3.97144 4.02294 Alpha virt. eigenvalues -- 4.83975 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -101.65244-101.65243 -9.78700 -9.67371 -7.59119 1 1 Cl 1S 0.70425 0.70424 -0.19771 -0.20164 -0.02613 2 2S 0.01115 0.01081 0.70396 0.73068 0.10381 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 -0.00015 -0.00020 -0.06695 -0.03704 0.67893 6 3S -0.01452 -0.01508 0.06111 0.08336 -0.00572 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 -0.00096 0.00016 -0.01282 -0.02623 0.03426 10 4S 0.00027 0.00104 -0.00485 -0.04187 -0.00579 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 0.00042 -0.00019 0.00309 0.01302 -0.00636 14 5XX 0.00545 0.00543 -0.02193 -0.01590 0.01428 15 5YY 0.00545 0.00543 -0.02193 -0.01590 0.01428 16 5ZZ 0.00593 0.00550 -0.00439 -0.00431 -0.01602 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 -0.70425 0.70424 -0.19771 0.20164 -0.02613 21 2S -0.01115 0.01081 0.70396 -0.73068 0.10381 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 -0.00015 0.00020 0.06695 -0.03704 -0.67893 25 3S 0.01452 -0.01508 0.06111 -0.08336 -0.00572 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 -0.00096 -0.00016 0.01282 -0.02623 -0.03426 29 4S -0.00027 0.00104 -0.00485 0.04187 -0.00579 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 0.00042 0.00019 -0.00309 0.01302 0.00636 33 5XX -0.00545 0.00543 -0.02193 0.01590 0.01428 34 5YY -0.00545 0.00543 -0.02193 0.01590 0.01428 35 5ZZ -0.00593 0.00550 -0.00439 0.00431 -0.01602 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 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O Eigenvalues -- -7.44212 -7.44212 -7.41339 -7.41339 -7.40900 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00820 2 2S 0.00000 0.00000 0.00000 0.00000 0.02410 3 2PX 0.69789 0.00000 0.00000 0.70157 0.00000 4 2PY 0.00000 0.69789 0.70157 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70767 6 3S 0.00000 0.00000 0.00000 0.00000 -0.01825 7 3PX 0.02117 0.00000 0.00000 0.02614 0.00000 8 3PY 0.00000 0.02117 0.02614 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03402 10 4S 0.00000 0.00000 0.00000 0.00000 -0.01354 11 4PX -0.00545 0.00000 0.00000 -0.00839 0.00000 12 4PY 0.00000 -0.00545 -0.00839 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00067 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00330 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00330 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.00498 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00608 0.00000 0.00000 -0.00626 0.00000 19 5YZ 0.00000 -0.00608 -0.00626 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00820 21 2S 0.00000 0.00000 0.00000 0.00000 -0.02410 22 2PX 0.69789 0.00000 0.00000 -0.70157 0.00000 23 2PY 0.00000 0.69789 -0.70157 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.70767 25 3S 0.00000 0.00000 0.00000 0.00000 0.01825 26 3PX 0.02117 0.00000 0.00000 -0.02614 0.00000 27 3PY 0.00000 0.02117 -0.02614 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.03402 29 4S 0.00000 0.00000 0.00000 0.00000 0.01354 30 4PX -0.00545 0.00000 0.00000 0.00839 0.00000 31 4PY 0.00000 -0.00545 0.00839 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00067 33 5XX 0.00000 0.00000 0.00000 0.00000 -0.00330 34 5YY 0.00000 0.00000 0.00000 0.00000 -0.00330 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00498 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00608 0.00000 0.00000 -0.00626 0.00000 38 5YZ 0.00000 0.00608 -0.00626 0.00000 0.00000 11 12 13 14 15 (SGG)--O (PIU)--O (PIU)--O (SGU)--O (SGG)--O Eigenvalues -- -1.37889 -0.79775 -0.79775 -0.64535 -0.47078 1 1 Cl 1S 0.07350 0.00000 0.00000 0.05335 0.00757 2 2S -0.38136 0.00000 0.00000 -0.25373 0.00403 3 2PX 0.00000 -0.24491 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.24491 0.00000 0.00000 5 2PZ 0.19245 0.00000 0.00000 -0.11498 -0.27361 6 3S 0.45870 0.00000 0.00000 0.48278 0.19159 7 3PX 0.00000 0.52855 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.52855 0.00000 0.00000 9 3PZ -0.28248 0.00000 0.00000 0.29765 0.57992 10 4S 0.05695 0.00000 0.00000 0.57049 0.27196 11 4PX 0.00000 0.04707 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04707 0.00000 0.00000 13 4PZ 0.03049 0.00000 0.00000 -0.04646 0.10659 14 5XX -0.04372 0.00000 0.00000 0.01480 0.03794 15 5YY -0.04372 0.00000 0.00000 0.01480 0.03794 16 5ZZ 0.08662 0.00000 0.00000 -0.05496 -0.10553 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.15066 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.15066 0.00000 0.00000 20 2 Cl 1S 0.07350 0.00000 0.00000 -0.05335 0.00757 21 2S -0.38136 0.00000 0.00000 0.25373 0.00403 22 2PX 0.00000 -0.24491 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.24491 0.00000 0.00000 24 2PZ -0.19245 0.00000 0.00000 -0.11498 0.27361 25 3S 0.45870 0.00000 0.00000 -0.48278 0.19159 26 3PX 0.00000 0.52855 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.52855 0.00000 0.00000 28 3PZ 0.28248 0.00000 0.00000 0.29765 -0.57992 29 4S 0.05695 0.00000 0.00000 -0.57049 0.27196 30 4PX 0.00000 0.04707 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.04707 0.00000 0.00000 32 4PZ -0.03049 0.00000 0.00000 -0.04646 -0.10659 33 5XX -0.04372 0.00000 0.00000 -0.01480 0.03794 34 5YY -0.04372 0.00000 0.00000 -0.01480 0.03794 35 5ZZ 0.08662 0.00000 0.00000 0.05496 -0.10553 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.15066 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.15066 0.00000 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- -0.16257 -0.16257 0.16001 0.16001 0.16420 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.03663 2 2S 0.00000 0.00000 0.00000 0.00000 -0.08256 3 2PX 0.00000 -0.19996 0.00000 0.10306 0.00000 4 2PY -0.19996 0.00000 0.10306 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06715 6 3S 0.00000 0.00000 0.00000 0.00000 0.64803 7 3PX 0.00000 0.59241 0.00000 -0.35683 0.00000 8 3PY 0.59241 0.00000 -0.35683 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09902 10 4S 0.00000 0.00000 0.00000 0.00000 -0.44331 11 4PX 0.00000 0.68171 0.00000 0.60659 0.00000 12 4PY 0.68171 0.00000 0.60659 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.88887 14 5XX 0.00000 0.00000 0.00000 0.00000 -0.07576 15 5YY 0.00000 0.00000 0.00000 0.00000 -0.07576 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.25478 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.08080 0.00000 0.26493 0.00000 19 5YZ 0.08080 0.00000 0.26493 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.03663 21 2S 0.00000 0.00000 0.00000 0.00000 -0.08256 22 2PX 0.00000 0.19996 0.00000 0.10306 0.00000 23 2PY 0.19996 0.00000 0.10306 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06715 25 3S 0.00000 0.00000 0.00000 0.00000 0.64803 26 3PX 0.00000 -0.59241 0.00000 -0.35683 0.00000 27 3PY -0.59241 0.00000 -0.35683 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.09902 29 4S 0.00000 0.00000 0.00000 0.00000 -0.44331 30 4PX 0.00000 -0.68171 0.00000 0.60659 0.00000 31 4PY -0.68171 0.00000 0.60659 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.88887 33 5XX 0.00000 0.00000 0.00000 0.00000 -0.07576 34 5YY 0.00000 0.00000 0.00000 0.00000 -0.07576 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.25478 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.08080 0.00000 -0.26493 0.00000 38 5YZ 0.08080 0.00000 -0.26493 0.00000 0.00000 21 22 23 24 25 (SGU)--V (SGG)--V (DLTG)-- (DLTG)-- (PIG)--V Eigenvalues -- 0.20998 0.34922 0.41434 0.41434 0.51585 1 1 Cl 1S 0.02662 -0.03167 0.00000 0.00000 0.00000 2 2S -0.14916 0.02281 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.22309 5 2PZ 0.00044 0.17060 0.00000 0.00000 0.00000 6 3S 0.23172 -0.69050 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.93337 9 3PZ 0.07034 -0.56690 0.00000 0.00000 0.00000 10 4S 9.06383 0.90428 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 1.69243 13 4PZ -3.96529 0.80812 0.00000 0.00000 0.00000 14 5XX 0.06457 -0.07330 0.54344 0.00000 0.00000 15 5YY 0.06457 -0.07330 -0.54344 0.00000 0.00000 16 5ZZ -0.15767 0.00111 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.62751 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.06113 20 2 Cl 1S -0.02662 -0.03167 0.00000 0.00000 0.00000 21 2S 0.14916 0.02281 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 -0.22309 24 2PZ 0.00044 -0.17060 0.00000 0.00000 0.00000 25 3S -0.23172 -0.69050 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.93337 28 3PZ 0.07034 0.56690 0.00000 0.00000 0.00000 29 4S -9.06383 0.90428 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 -1.69243 32 4PZ -3.96529 -0.80812 0.00000 0.00000 0.00000 33 5XX -0.06457 -0.07330 0.54344 0.00000 0.00000 34 5YY -0.06457 -0.07330 -0.54344 0.00000 0.00000 35 5ZZ 0.15767 0.00111 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.62751 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 -0.06113 26 27 28 29 30 (PIG)--V (SGU)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 0.51585 0.56449 0.66796 0.66796 0.85319 1 1 Cl 1S 0.00000 -0.02915 0.00000 0.00000 -0.04432 2 2S 0.00000 -0.03339 0.00000 0.00000 0.03925 3 2PX 0.22309 0.00000 0.00000 -0.13128 0.00000 4 2PY 0.00000 0.00000 -0.13128 0.00000 0.00000 5 2PZ 0.00000 0.17406 0.00000 0.00000 -0.13053 6 3S 0.00000 -0.79226 0.00000 0.00000 -1.01315 7 3PX -0.93337 0.00000 0.00000 0.63344 0.00000 8 3PY 0.00000 0.00000 0.63344 0.00000 0.00000 9 3PZ 0.00000 -0.71626 0.00000 0.00000 0.41280 10 4S 0.00000 10.05773 0.00000 0.00000 12.68379 11 4PX 1.69243 0.00000 0.00000 -0.40258 0.00000 12 4PY 0.00000 0.00000 -0.40258 0.00000 0.00000 13 4PZ 0.00000 -3.06345 0.00000 0.00000 -4.65948 14 5XX 0.00000 0.05094 0.00000 0.00000 -0.32815 15 5YY 0.00000 0.05094 0.00000 0.00000 -0.32815 16 5ZZ 0.00000 -0.24308 0.00000 0.00000 0.43352 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.06113 0.00000 0.00000 0.54540 0.00000 19 5YZ 0.00000 0.00000 0.54540 0.00000 0.00000 20 2 Cl 1S 0.00000 0.02915 0.00000 0.00000 0.04432 21 2S 0.00000 0.03339 0.00000 0.00000 -0.03925 22 2PX -0.22309 0.00000 0.00000 -0.13128 0.00000 23 2PY 0.00000 0.00000 -0.13128 0.00000 0.00000 24 2PZ 0.00000 0.17406 0.00000 0.00000 -0.13053 25 3S 0.00000 0.79226 0.00000 0.00000 1.01315 26 3PX 0.93337 0.00000 0.00000 0.63344 0.00000 27 3PY 0.00000 0.00000 0.63344 0.00000 0.00000 28 3PZ 0.00000 -0.71626 0.00000 0.00000 0.41280 29 4S 0.00000 -10.05773 0.00000 0.00000 -12.68379 30 4PX -1.69243 0.00000 0.00000 -0.40258 0.00000 31 4PY 0.00000 0.00000 -0.40258 0.00000 0.00000 32 4PZ 0.00000 -3.06345 0.00000 0.00000 -4.65948 33 5XX 0.00000 -0.05094 0.00000 0.00000 0.32815 34 5YY 0.00000 -0.05094 0.00000 0.00000 0.32815 35 5ZZ 0.00000 0.24308 0.00000 0.00000 -0.43352 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.06113 0.00000 0.00000 -0.54540 0.00000 38 5YZ 0.00000 0.00000 -0.54540 0.00000 0.00000 31 32 33 34 35 (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 1.03708 1.03708 1.05178 1.84453 1.84453 1 1 Cl 1S 0.00000 0.00000 -0.00094 0.00000 0.00000 2 2S 0.00000 0.00000 -0.22055 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.13693 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.13693 5 2PZ 0.00000 0.00000 0.07486 0.00000 0.00000 6 3S 0.00000 0.00000 -0.66259 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -1.08324 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.08324 9 3PZ 0.00000 0.00000 0.16930 0.00000 0.00000 10 4S 0.00000 0.00000 0.36633 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.06600 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.06600 13 4PZ 0.00000 0.00000 -0.81656 0.00000 0.00000 14 5XX 0.71662 0.00000 -0.43736 0.00000 0.00000 15 5YY -0.71662 0.00000 -0.43736 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.82564 0.00000 0.00000 17 5XY 0.00000 0.82748 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 1.39481 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 1.39481 20 2 Cl 1S 0.00000 0.00000 -0.00094 0.00000 0.00000 21 2S 0.00000 0.00000 -0.22055 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.13693 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.13693 24 2PZ 0.00000 0.00000 -0.07486 0.00000 0.00000 25 3S 0.00000 0.00000 -0.66259 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 1.08324 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 1.08324 28 3PZ 0.00000 0.00000 -0.16930 0.00000 0.00000 29 4S 0.00000 0.00000 0.36633 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.06600 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.06600 32 4PZ 0.00000 0.00000 0.81656 0.00000 0.00000 33 5XX -0.71662 0.00000 -0.43736 0.00000 0.00000 34 5YY 0.71662 0.00000 -0.43736 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.82564 0.00000 0.00000 36 5XY 0.00000 -0.82748 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 1.39481 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 1.39481 36 37 38 (SGG)--V (SGU)--V (SGU)--V Eigenvalues -- 3.97144 4.02294 4.83975 1 1 Cl 1S 0.12212 0.15280 -0.03864 2 2S -0.45652 0.03314 -1.49437 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ -0.08146 0.20820 -0.37802 6 3S 4.31889 6.33018 -4.26859 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.02175 -3.15457 6.38222 10 4S -0.06192 2.27458 3.14644 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 13 4PZ 0.03559 -0.66827 -1.36515 14 5XX -1.72966 -1.93289 -0.24831 15 5YY -1.72966 -1.93289 -0.24831 16 5ZZ -2.09490 -0.01049 -3.60865 17 5XY 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 20 2 Cl 1S 0.12212 -0.15280 0.03864 21 2S -0.45652 -0.03314 1.49437 22 2PX 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 24 2PZ 0.08146 0.20820 -0.37802 25 3S 4.31889 -6.33018 4.26859 26 3PX 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 28 3PZ -0.02175 -3.15457 6.38222 29 4S -0.06192 -2.27458 -3.14644 30 4PX 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 32 4PZ -0.03559 -0.66827 -1.36515 33 5XX -1.72966 1.93289 0.24831 34 5YY -1.72966 1.93289 0.24831 35 5ZZ -2.09490 0.01049 3.60865 36 5XY 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16143 2 2S -0.63099 2.50176 3 2PX 0.00000 0.00000 2.15844 4 2PY 0.00000 0.00000 0.00000 2.15844 5 2PZ 0.00572 -0.06398 0.00000 0.00000 2.18545 6 3S 0.02298 -0.38817 0.00000 0.00000 -0.08725 7 3PX 0.00000 0.00000 -0.42960 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.42960 0.00000 9 3PZ 0.01119 0.02145 0.00000 0.00000 -0.39620 10 4S 0.09454 -0.40058 0.00000 0.00000 -0.28137 11 4PX 0.00000 0.00000 -0.31507 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.31507 0.00000 13 4PZ -0.00469 0.02327 0.00000 0.00000 -0.04498 14 5XX 0.02534 -0.02460 0.00000 0.00000 -0.01282 15 5YY 0.02534 -0.02460 0.00000 0.00000 -0.01282 16 5ZZ 0.02577 -0.05483 0.00000 0.00000 0.07582 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.02421 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02421 0.00000 20 2 Cl 1S 0.00329 -0.01813 0.00000 0.00000 0.02400 21 2S -0.01813 0.10587 0.00000 0.00000 -0.14060 22 2PX 0.00000 0.00000 0.02970 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.02970 0.00000 24 2PZ -0.02400 0.14060 0.00000 0.00000 -0.12389 25 3S 0.02747 -0.13942 0.00000 0.00000 0.19879 26 3PX 0.00000 0.00000 -0.02911 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.02911 0.00000 28 3PZ 0.06968 -0.39696 0.00000 0.00000 0.35949 29 4S -0.06217 0.30207 0.00000 0.00000 0.01314 30 4PX 0.00000 0.00000 0.25373 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.25373 0.00000 32 4PZ -0.01457 0.06201 0.00000 0.00000 0.06632 33 5XX -0.00590 0.03632 0.00000 0.00000 -0.01770 34 5YY -0.00590 0.03632 0.00000 0.00000 -0.01770 35 5ZZ 0.01715 -0.09780 0.00000 0.00000 0.06402 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.10640 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.10640 0.00000 6 7 8 9 10 6 3S 0.98334 7 3PX 0.00000 1.26290 8 3PY 0.00000 0.00000 1.26290 9 3PZ 0.24292 0.00000 0.00000 1.01577 10 4S 0.70025 0.00000 0.00000 0.62388 0.80933 11 4PX 0.00000 0.85679 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.85679 0.00000 0.00000 13 4PZ 0.02654 0.00000 0.00000 0.07759 0.00737 14 5XX -0.01722 0.00000 0.00000 0.08011 0.03385 15 5YY -0.01722 0.00000 0.00000 0.08011 0.03385 16 5ZZ -0.01526 0.00000 0.00000 -0.20516 -0.10950 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.06411 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.06411 0.00000 0.00000 20 2 Cl 1S 0.02747 0.00000 0.00000 -0.06968 -0.06217 21 2S -0.13942 0.00000 0.00000 0.39696 0.30207 22 2PX 0.00000 -0.02911 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.02911 0.00000 0.00000 24 2PZ -0.19879 0.00000 0.00000 0.35949 -0.01314 25 3S 0.02107 0.00000 0.00000 -0.32071 -0.38846 26 3PX 0.00000 -0.14364 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.14364 0.00000 0.00000 28 3PZ 0.32071 0.00000 0.00000 -0.65401 0.05790 29 4S -0.38846 0.00000 0.00000 -0.05790 -0.50027 30 4PX 0.00000 -0.75774 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.75774 0.00000 0.00000 32 4PZ -0.11200 0.00000 0.00000 -0.13418 -0.11561 33 5XX -0.03994 0.00000 0.00000 0.06039 -0.00242 34 5YY -0.03994 0.00000 0.00000 0.06039 -0.00242 35 5ZZ 0.09229 0.00000 0.00000 -0.13947 0.01492 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.25493 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.25493 0.00000 0.00000 11 12 13 14 15 11 4PX 0.93408 12 4PY 0.00000 0.93408 13 4PZ 0.00000 0.00000 0.02934 14 5XX 0.00000 0.00000 0.00332 0.00916 15 5YY 0.00000 0.00000 0.00332 0.00916 0.00916 16 5ZZ 0.00000 0.00000 -0.01205 -0.01724 -0.01724 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.09615 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.09615 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01457 -0.00590 -0.00590 21 2S 0.00000 0.00000 -0.06201 0.03632 0.03632 22 2PX 0.25373 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.25373 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.06632 0.01770 0.01770 25 3S 0.00000 0.00000 0.11200 -0.03994 -0.03994 26 3PX -0.75774 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.75774 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.13418 -0.06039 -0.06039 29 4S 0.00000 0.00000 0.11561 -0.00242 -0.00242 30 4PX -0.92510 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.92510 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.02002 -0.00688 -0.00688 33 5XX 0.00000 0.00000 0.00688 0.00711 0.00711 34 5YY 0.00000 0.00000 0.00688 0.00711 0.00711 35 5ZZ 0.00000 0.00000 -0.02203 -0.01433 -0.01433 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.12439 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.12439 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.04409 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.05861 19 5YZ 0.00000 0.00000 0.00000 0.05861 20 2 Cl 1S 0.01715 0.00000 0.00000 0.00000 2.16143 21 2S -0.09780 0.00000 0.00000 0.00000 -0.63099 22 2PX 0.00000 0.00000 0.10640 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.10640 0.00000 24 2PZ -0.06402 0.00000 0.00000 0.00000 -0.00572 25 3S 0.09229 0.00000 0.00000 0.00000 0.02298 26 3PX 0.00000 0.00000 -0.25493 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.25493 0.00000 28 3PZ 0.13947 0.00000 0.00000 0.00000 -0.01119 29 4S 0.01492 0.00000 0.00000 0.00000 0.09454 30 4PX 0.00000 0.00000 -0.12439 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.12439 0.00000 32 4PZ 0.02203 0.00000 0.00000 0.00000 0.00469 33 5XX -0.01433 0.00000 0.00000 0.00000 0.02534 34 5YY -0.01433 0.00000 0.00000 0.00000 0.02534 35 5ZZ 0.03169 0.00000 0.00000 0.00000 0.02577 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.03233 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.03233 0.00000 21 22 23 24 25 21 2S 2.50176 22 2PX 0.00000 2.15844 23 2PY 0.00000 0.00000 2.15844 24 2PZ 0.06398 0.00000 0.00000 2.18545 25 3S -0.38817 0.00000 0.00000 0.08725 0.98334 26 3PX 0.00000 -0.42960 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.42960 0.00000 0.00000 28 3PZ -0.02145 0.00000 0.00000 -0.39620 -0.24292 29 4S -0.40058 0.00000 0.00000 0.28137 0.70025 30 4PX 0.00000 -0.31507 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.31507 0.00000 0.00000 32 4PZ -0.02327 0.00000 0.00000 -0.04498 -0.02654 33 5XX -0.02460 0.00000 0.00000 0.01282 -0.01722 34 5YY -0.02460 0.00000 0.00000 0.01282 -0.01722 35 5ZZ -0.05483 0.00000 0.00000 -0.07582 -0.01526 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.02421 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.02421 0.00000 0.00000 26 27 28 29 30 26 3PX 1.26290 27 3PY 0.00000 1.26290 28 3PZ 0.00000 0.00000 1.01577 29 4S 0.00000 0.00000 -0.62388 0.80933 30 4PX 0.85679 0.00000 0.00000 0.00000 0.93408 31 4PY 0.00000 0.85679 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.07759 -0.00737 0.00000 33 5XX 0.00000 0.00000 -0.08011 0.03385 0.00000 34 5YY 0.00000 0.00000 -0.08011 0.03385 0.00000 35 5ZZ 0.00000 0.00000 0.20516 -0.10950 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.06411 0.00000 0.00000 0.00000 -0.09615 38 5YZ 0.00000 0.06411 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.93408 32 4PZ 0.00000 0.02934 33 5XX 0.00000 -0.00332 0.00916 34 5YY 0.00000 -0.00332 0.00916 0.00916 35 5ZZ 0.00000 0.01205 -0.01724 -0.01724 0.04409 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 -0.09615 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.05861 38 5YZ 0.00000 0.00000 0.05861 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16143 2 2S -0.16860 2.50176 3 2PX 0.00000 0.00000 2.15844 4 2PY 0.00000 0.00000 0.00000 2.15844 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.18545 6 3S 0.00026 -0.13035 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.13980 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.13980 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12894 10 4S 0.00322 -0.10241 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.02249 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.02249 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00321 14 5XX 0.00006 -0.00377 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00377 0.00000 0.00000 0.00000 16 5ZZ 0.00007 -0.00840 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 -0.00001 21 2S 0.00000 0.00067 0.00000 0.00000 0.00153 22 2PX 0.00000 0.00000 0.00006 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00006 0.00000 24 2PZ -0.00001 0.00153 0.00000 0.00000 0.00216 25 3S 0.00052 -0.02085 0.00000 0.00000 -0.01588 26 3PX 0.00000 0.00000 -0.00158 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.00158 0.00000 28 3PZ 0.00248 -0.10371 0.00000 0.00000 -0.04084 29 4S -0.00129 0.04802 0.00000 0.00000 -0.00041 30 4PX 0.00000 0.00000 0.01124 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.01124 0.00000 32 4PZ -0.00042 0.01327 0.00000 0.00000 0.00014 33 5XX 0.00000 0.00072 0.00000 0.00000 0.00028 34 5YY 0.00000 0.00072 0.00000 0.00000 0.00028 35 5ZZ 0.00089 -0.03346 0.00000 0.00000 -0.01091 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.01245 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.01245 0.00000 6 7 8 9 10 6 3S 0.98334 7 3PX 0.00000 1.26290 8 3PY 0.00000 0.00000 1.26290 9 3PZ 0.00000 0.00000 0.00000 1.01577 10 4S 0.57832 0.00000 0.00000 0.00000 0.80933 11 4PX 0.00000 0.53492 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.53492 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04844 0.00000 14 5XX -0.01250 0.00000 0.00000 0.00000 0.02060 15 5YY -0.01250 0.00000 0.00000 0.00000 0.02060 16 5ZZ -0.01108 0.00000 0.00000 0.00000 -0.06665 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 0.00052 0.00000 0.00000 0.00248 -0.00129 21 2S -0.02085 0.00000 0.00000 -0.10371 0.04802 22 2PX 0.00000 -0.00158 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00158 0.00000 0.00000 24 2PZ -0.01588 0.00000 0.00000 -0.04084 -0.00041 25 3S 0.01056 0.00000 0.00000 0.16790 -0.22230 26 3PX 0.00000 -0.05728 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.05728 0.00000 0.00000 28 3PZ 0.16790 0.00000 0.00000 0.19732 0.01740 29 4S -0.22230 0.00000 0.00000 0.01740 -0.38992 30 4PX 0.00000 -0.32254 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.32254 0.00000 0.00000 32 4PZ -0.06667 0.00000 0.00000 -0.01340 -0.06362 33 5XX -0.01153 0.00000 0.00000 -0.02171 -0.00097 34 5YY -0.01153 0.00000 0.00000 -0.02171 -0.00097 35 5ZZ 0.04945 0.00000 0.00000 0.05837 0.00692 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.10828 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.10828 0.00000 0.00000 11 12 13 14 15 11 4PX 0.93408 12 4PY 0.00000 0.93408 13 4PZ 0.00000 0.00000 0.02934 14 5XX 0.00000 0.00000 0.00000 0.00916 15 5YY 0.00000 0.00000 0.00000 0.00305 0.00916 16 5ZZ 0.00000 0.00000 0.00000 -0.00575 -0.00575 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 -0.00042 0.00000 0.00000 21 2S 0.00000 0.00000 0.01327 0.00072 0.00072 22 2PX 0.01124 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.01124 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00014 0.00028 0.00028 25 3S 0.00000 0.00000 -0.06667 -0.01153 -0.01153 26 3PX -0.32254 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.32254 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.01340 -0.02171 -0.02171 29 4S 0.00000 0.00000 -0.06362 -0.00097 -0.00097 30 4PX -0.72105 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.72105 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.00783 -0.00327 -0.00327 33 5XX 0.00000 0.00000 -0.00327 0.00192 0.00064 34 5YY 0.00000 0.00000 -0.00327 0.00064 0.00192 35 5ZZ 0.00000 0.00000 0.00815 -0.00466 -0.00466 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01947 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01947 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.04409 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.05861 19 5YZ 0.00000 0.00000 0.00000 0.05861 20 2 Cl 1S 0.00089 0.00000 0.00000 0.00000 2.16143 21 2S -0.03346 0.00000 0.00000 0.00000 -0.16860 22 2PX 0.00000 0.00000 -0.01245 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.01245 0.00000 24 2PZ -0.01091 0.00000 0.00000 0.00000 0.00000 25 3S 0.04945 0.00000 0.00000 0.00000 0.00026 26 3PX 0.00000 0.00000 0.10828 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.10828 0.00000 28 3PZ 0.05837 0.00000 0.00000 0.00000 0.00000 29 4S 0.00692 0.00000 0.00000 0.00000 0.00322 30 4PX 0.00000 0.00000 0.01947 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.01947 0.00000 32 4PZ 0.00815 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00466 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00466 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.01318 0.00000 0.00000 0.00000 0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.01413 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.01413 0.00000 21 22 23 24 25 21 2S 2.50176 22 2PX 0.00000 2.15844 23 2PY 0.00000 0.00000 2.15844 24 2PZ 0.00000 0.00000 0.00000 2.18545 25 3S -0.13035 0.00000 0.00000 0.00000 0.98334 26 3PX 0.00000 -0.13980 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.13980 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.12894 0.00000 29 4S -0.10241 0.00000 0.00000 0.00000 0.57832 30 4PX 0.00000 -0.02249 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.02249 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00321 0.00000 33 5XX -0.00377 0.00000 0.00000 0.00000 -0.01250 34 5YY -0.00377 0.00000 0.00000 0.00000 -0.01250 35 5ZZ -0.00840 0.00000 0.00000 0.00000 -0.01108 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 1.26290 27 3PY 0.00000 1.26290 28 3PZ 0.00000 0.00000 1.01577 29 4S 0.00000 0.00000 0.00000 0.80933 30 4PX 0.53492 0.00000 0.00000 0.00000 0.93408 31 4PY 0.00000 0.53492 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.04844 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.02060 0.00000 34 5YY 0.00000 0.00000 0.00000 0.02060 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.06665 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 0.93408 32 4PZ 0.00000 0.02934 33 5XX 0.00000 0.00000 0.00916 34 5YY 0.00000 0.00000 0.00305 0.00916 35 5ZZ 0.00000 0.00000 -0.00575 -0.00575 0.04409 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 0.05861 38 5YZ 0.00000 0.00000 0.05861 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.99136 3 2PX 1.99342 4 2PY 1.99342 5 2PZ 1.98963 6 3S 1.27516 7 3PX 1.38490 8 3PY 1.38490 9 3PZ 1.17736 10 4S 0.65588 11 4PX 0.43364 12 4PY 0.43364 13 4PZ -0.06235 14 5XX -0.02774 15 5YY -0.02774 16 5ZZ 0.02978 17 5XY 0.00000 18 5XZ 0.18804 19 5YZ 0.18804 20 2 Cl 1S 1.99867 21 2S 1.99136 22 2PX 1.99342 23 2PY 1.99342 24 2PZ 1.98963 25 3S 1.27516 26 3PX 1.38490 27 3PY 1.38490 28 3PZ 1.17736 29 4S 0.65588 30 4PX 0.43364 31 4PY 0.43364 32 4PZ -0.06235 33 5XX -0.02774 34 5YY -0.02774 35 5ZZ 0.02978 36 5XY 0.00000 37 5XZ 0.18804 38 5YZ 0.18804 Condensed to atoms (all electrons): 1 2 1 Cl 20.089366 -3.089366 2 Cl -3.089366 20.089366 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): = 83.4437 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= -22.6980 YY= -22.6980 ZZ= -26.8963 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3994 YY= 1.3994 ZZ= -2.7989 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= -22.4677 YYYY= -22.4677 ZZZZ= -65.8399 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4892 XXZZ= -17.3874 YYZZ= -17.3874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.546169286137D+02 E-N=-2.495368657234D+03 KE= 9.288866345119D+02 Symmetry AG KE= 3.753613169876D+02 Symmetry B1G KE= 9.845659647550D-34 Symmetry B2G KE= 4.618115496461D+01 Symmetry B3G KE= 4.618115496461D+01 Symmetry AU KE= 3.002152604483D-33 Symmetry B1U KE= 3.662433968674D+02 Symmetry B2U KE= 4.745980536380D+01 Symmetry B3U KE= 4.745980536380D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.652444 136.885250 2 (SGG)--O -101.652433 136.890114 3 (SGG)--O -9.787000 20.812959 4 (SGU)--O -9.673713 21.839335 5 (SGG)--O -7.591189 19.723234 6 (PIU)--O -7.442123 20.379801 7 (PIU)--O -7.442123 20.379801 8 (PIG)--O -7.413394 20.622031 9 (PIG)--O -7.413394 20.622031 10 (SGU)--O -7.409005 21.061996 11 (SGG)--O -1.378891 6.443356 12 (PIU)--O -0.797747 3.350101 13 (PIU)--O -0.797747 3.350101 14 (SGU)--O -0.645347 3.335117 15 (SGG)--O -0.470785 3.810996 16 (PIG)--O -0.162569 2.468547 17 (PIG)--O -0.162569 2.468547 18 (PIU)--V 0.160006 1.415859 19 (PIU)--V 0.160006 1.415859 20 (SGG)--V 0.164200 1.893933 21 (SGU)--V 0.209978 1.250678 22 (SGG)--V 0.349223 2.447920 23 (DLTG)--V 0.414338 2.416232 24 (DLTG)--V 0.414338 2.416232 25 (PIG)--V 0.515846 3.025083 26 (PIG)--V 0.515846 3.025083 27 (SGU)--V 0.564492 2.722596 28 (PIU)--V 0.667959 3.010295 29 (PIU)--V 0.667959 3.010295 30 (SGU)--V 0.853195 3.643606 31 (DLTU)--V 1.037079 2.988031 32 (DLTU)--V 1.037079 2.988031 33 (SGG)--V 1.051780 3.326936 34 (PIG)--V 1.844528 4.476443 35 (PIG)--V 1.844528 4.476443 36 (SGG)--V 3.971442 14.269406 37 (SGU)--V 4.022937 14.746774 38 (SGU)--V 4.839746 12.941715 Total kinetic energy from orbitals= 9.288866345119D+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: cl2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.46921 2 Cl 1 S Cor( 2S) 1.99777 -10.55142 3 Cl 1 S Val( 3S) 1.50319 -1.59021 4 Cl 1 S Ryd( 4S) 0.04028 0.79581 5 Cl 1 S Ryd( 5S) 0.00006 3.47880 6 Cl 1 px Cor( 2p) 1.99913 -7.36555 7 Cl 1 px Val( 3p) 1.86677 -0.47767 8 Cl 1 px Ryd( 4p) 0.06927 0.39180 9 Cl 1 py Cor( 2p) 1.99913 -7.36555 10 Cl 1 py Val( 3p) 1.86677 -0.47767 11 Cl 1 py Ryd( 4p) 0.06927 0.39180 12 Cl 1 pz Cor( 2p) 1.99756 -7.40894 13 Cl 1 pz Val( 3p) 1.40832 -0.68421 14 Cl 1 pz Ryd( 4p) 0.01974 0.88768 15 Cl 1 dxy Ryd( 3d) 0.00000 0.72571 16 Cl 1 dxz Ryd( 3d) 0.06483 1.13767 17 Cl 1 dyz Ryd( 3d) 0.06483 1.13767 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.72571 19 Cl 1 dz2 Ryd( 3d) 0.03308 2.42481 20 Cl 2 S Cor( 1S) 2.00000 -99.46921 21 Cl 2 S Cor( 2S) 1.99777 -10.55142 22 Cl 2 S Val( 3S) 1.50319 -1.59021 23 Cl 2 S Ryd( 4S) 0.04028 0.79581 24 Cl 2 S Ryd( 5S) 0.00006 3.47880 25 Cl 2 px Cor( 2p) 1.99913 -7.36555 26 Cl 2 px Val( 3p) 1.86677 -0.47767 27 Cl 2 px Ryd( 4p) 0.06927 0.39180 28 Cl 2 py Cor( 2p) 1.99913 -7.36555 29 Cl 2 py Val( 3p) 1.86677 -0.47767 30 Cl 2 py Ryd( 4p) 0.06927 0.39180 31 Cl 2 pz Cor( 2p) 1.99756 -7.40894 32 Cl 2 pz Val( 3p) 1.40832 -0.68421 33 Cl 2 pz Ryd( 4p) 0.01974 0.88768 34 Cl 2 dxy Ryd( 3d) 0.00000 0.72571 35 Cl 2 dxz Ryd( 3d) 0.06483 1.13767 36 Cl 2 dyz Ryd( 3d) 0.06483 1.13767 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.72571 38 Cl 2 dz2 Ryd( 3d) 0.03308 2.42481 WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cl 1 2 low occupancy (<1.9990e) core orbitals found on Cl 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99359 6.64506 0.36136 17.00000 Cl 2 0.00000 9.99359 6.64506 0.36136 17.00000 ======================================================================= * Total * 0.00000 19.98717 13.29011 0.72272 34.00000 Natural Population -------------------------------------------------------- Core 19.98717 ( 99.9359% of 20) Valence 13.29011 ( 94.9294% of 14) Natural Minimal Basis 33.27728 ( 97.8744% of 34) Natural Rydberg Basis 0.72272 ( 2.1256% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.50)3p( 5.14)4S( 0.04)3d( 0.16)4p( 0.16) Cl 2 [core]3S( 1.50)3p( 5.14)4S( 0.04)3d( 0.16)4p( 0.16) 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 33.96782 0.03218 10 5 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cl 1 2 low occupancy (<1.9990e) core orbitals found on Cl 2 -------------------------------------------------------- Core 19.98715 ( 99.936% of 20) Valence Lewis 13.98067 ( 99.862% of 14) ================== ============================ Total Lewis 33.96782 ( 99.905% of 34) ----------------------------------------------------- Valence non-Lewis 0.00774 ( 0.023% of 34) Rydberg non-Lewis 0.02443 ( 0.072% of 34) ================== ============================ Total non-Lewis 0.03218 ( 0.095% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 49.70%)p 0.97( 48.09%)d 0.04( 2.22%) 0.0000 0.0000 0.6881 -0.1532 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6827 0.1218 0.0000 0.0000 0.0000 0.0000 0.1489 ( 50.00%) 0.7071*Cl 2 s( 49.70%)p 0.97( 48.09%)d 0.04( 2.22%) 0.0000 0.0000 0.6881 -0.1532 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6827 -0.1218 0.0000 0.0000 0.0000 0.0000 0.1489 2. (1.99956) BD ( 2)Cl 1 -Cl 2 ( 94.41%) 0.9716*Cl 1 s( 0.00%)p 1.00( 98.76%)d 0.01( 1.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9935 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1111 0.0000 0.0000 0.0000 ( 5.59%) 0.2365*Cl 2 s( 0.00%)p 1.00( 59.28%)d 0.69( 40.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6381 0.0000 0.0000 0.0000 3. (1.99956) BD ( 3)Cl 1 -Cl 2 ( 94.41%) 0.9716*Cl 1 s( 0.00%)p 1.00( 98.76%)d 0.01( 1.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9935 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1111 0.0000 0.0000 ( 5.59%) 0.2365*Cl 2 s( 0.00%)p 1.00( 59.28%)d 0.69( 40.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 0.6381 0.0000 0.0000 4. (1.99956) BD ( 4)Cl 1 -Cl 2 ( 5.59%) 0.2365*Cl 1 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0521 -0.7710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6348 0.0000 0.0000 0.0000 ( 94.41%) 0.9716*Cl 2 s( 0.00%)p 1.00( 99.19%)d 0.01( 0.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9947 0.0500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0899 0.0000 0.0000 0.0000 5. (1.99956) BD ( 5)Cl 1 -Cl 2 ( 5.59%) 0.2365*Cl 1 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0521 -0.7710 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6348 0.0000 0.0000 ( 94.41%) 0.9716*Cl 2 s( 0.00%)p 1.00( 99.19%)d 0.01( 0.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9947 0.0500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0899 0.0000 0.0000 6. (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 7. (1.99776) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 8. (1.99913) 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 9. (1.99913) 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 10. (1.99756) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 12. (1.99776) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 13. (1.99913) 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 14. (1.99913) 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 15. (1.99756) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99121) LP ( 1)Cl 1 s( 52.21%)p 0.91( 47.46%)d 0.01( 0.33%) 0.0000 -0.0009 0.7188 0.0731 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.6874 -0.0460 0.0000 0.0000 0.0000 0.0000 -0.0576 17. (1.99121) LP ( 1)Cl 2 s( 52.21%)p 0.91( 47.46%)d 0.01( 0.33%) 0.0000 -0.0009 0.7188 0.0731 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.6874 0.0460 0.0000 0.0000 0.0000 0.0000 -0.0576 18. (0.01105) RY*( 1)Cl 1 s( 55.07%)p 0.14( 7.65%)d 0.68( 37.28%) 0.0000 0.0000 0.0902 0.7357 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2337 -0.1481 0.0000 0.0000 0.0000 0.0000 -0.6106 19. (0.00065) RY*( 2)Cl 1 s( 30.33%)p 1.59( 48.23%)d 0.71( 21.44%) 0.0000 0.0000 -0.0363 0.5493 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0645 0.6914 0.0000 0.0000 0.0000 0.0000 0.4631 20. (0.00025) RY*( 3)Cl 1 s( 25.09%)p 1.70( 42.75%)d 1.28( 32.16%) 0.0000 0.0000 -0.0179 -0.3392 0.3681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.6519 0.0000 0.0000 0.0000 0.0000 -0.5671 21. (0.00012) RY*( 4)Cl 1 s( 0.00%)p 1.00( 41.53%)d 1.41( 58.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1011 -0.6364 0.0000 0.0000 0.0000 0.0000 0.0000 0.7647 0.0000 0.0000 22. (0.00012) RY*( 5)Cl 1 s( 0.00%)p 1.00( 41.53%)d 1.41( 58.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1011 -0.6364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7647 0.0000 0.0000 0.0000 23. (0.00001) RY*( 6)Cl 1 s( 87.62%)p 0.07( 5.82%)d 0.07( 6.57%) 24. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.01105) RY*( 1)Cl 2 s( 55.07%)p 0.14( 7.65%)d 0.68( 37.28%) 0.0000 0.0000 0.0902 0.7357 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2337 0.1481 0.0000 0.0000 0.0000 0.0000 -0.6106 27. (0.00065) RY*( 2)Cl 2 s( 30.33%)p 1.59( 48.23%)d 0.71( 21.44%) 0.0000 0.0000 -0.0363 0.5493 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0645 -0.6914 0.0000 0.0000 0.0000 0.0000 0.4631 28. (0.00025) RY*( 3)Cl 2 s( 25.09%)p 1.70( 42.75%)d 1.28( 32.16%) 0.0000 0.0000 -0.0179 -0.3392 0.3681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 -0.6519 0.0000 0.0000 0.0000 0.0000 -0.5671 29. (0.00012) RY*( 4)Cl 2 s( 0.00%)p 1.00( 41.53%)d 1.41( 58.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1011 0.6364 0.0000 0.0000 0.0000 0.0000 0.0000 0.7647 0.0000 0.0000 30. (0.00012) RY*( 5)Cl 2 s( 0.00%)p 1.00( 41.53%)d 1.41( 58.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1011 0.6364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7647 0.0000 0.0000 0.0000 31. (0.00001) RY*( 6)Cl 2 s( 87.62%)p 0.07( 5.82%)d 0.07( 6.57%) 32. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00300) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 49.70%)p 0.97( 48.09%)d 0.04( 2.22%) 0.0000 0.0000 -0.6881 0.1532 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6827 -0.1218 0.0000 0.0000 0.0000 0.0000 -0.1489 ( 50.00%) -0.7071*Cl 2 s( 49.70%)p 0.97( 48.09%)d 0.04( 2.22%) 0.0000 0.0000 -0.6881 0.1532 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6827 0.1218 0.0000 0.0000 0.0000 0.0000 -0.1489 35. (0.00118) BD*( 2)Cl 1 -Cl 2 ( 5.59%) 0.2365*Cl 1 s( 0.00%)p 1.00( 98.76%)d 0.01( 1.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9935 -0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1111 0.0000 0.0000 0.0000 ( 94.41%) -0.9716*Cl 2 s( 0.00%)p 1.00( 59.28%)d 0.69( 40.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6381 0.0000 0.0000 0.0000 36. (0.00118) BD*( 3)Cl 1 -Cl 2 ( 5.59%) 0.2365*Cl 1 s( 0.00%)p 1.00( 98.76%)d 0.01( 1.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9935 -0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.1111 0.0000 0.0000 ( 94.41%) -0.9716*Cl 2 s( 0.00%)p 1.00( 59.28%)d 0.69( 40.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6381 0.0000 0.0000 37. (0.00119) BD*( 4)Cl 1 -Cl 2 ( 94.41%) 0.9716*Cl 1 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0521 -0.7710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6348 0.0000 0.0000 0.0000 ( 5.59%) -0.2365*Cl 2 s( 0.00%)p 1.00( 99.19%)d 0.01( 0.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9947 0.0500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0899 0.0000 0.0000 0.0000 38. (0.00119) BD*( 5)Cl 1 -Cl 2 ( 94.41%) 0.9716*Cl 1 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0521 -0.7710 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6348 0.0000 0.0000 ( 5.59%) -0.2365*Cl 2 s( 0.00%)p 1.00( 99.19%)d 0.01( 0.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9947 0.0500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0899 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2)Cl 1 -Cl 2 180.0 0.0 90.0 0.0 90.0 90.0 180.0 90.0 3. BD ( 3)Cl 1 -Cl 2 180.0 0.0 90.0 90.0 90.0 90.0 270.0 90.0 4. BD ( 4)Cl 1 -Cl 2 180.0 0.0 90.0 180.0 90.0 90.0 0.0 90.0 5. BD ( 5)Cl 1 -Cl 2 180.0 0.0 90.0 270.0 90.0 90.0 90.0 90.0 16. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 1)Cl 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 -Cl 2 / 18. RY*( 1)Cl 1 6.55 4.30 0.150 1. BD ( 1)Cl 1 -Cl 2 / 19. RY*( 2)Cl 1 0.60 3.79 0.042 1. BD ( 1)Cl 1 -Cl 2 / 26. RY*( 1)Cl 2 6.55 4.30 0.150 1. BD ( 1)Cl 1 -Cl 2 / 27. RY*( 2)Cl 2 0.60 3.79 0.042 2. BD ( 2)Cl 1 -Cl 2 / 37. BD*( 4)Cl 1 -Cl 2 0.58 1.19 0.023 3. BD ( 3)Cl 1 -Cl 2 / 38. BD*( 5)Cl 1 -Cl 2 0.58 1.19 0.023 4. BD ( 4)Cl 1 -Cl 2 / 37. BD*( 4)Cl 1 -Cl 2 0.63 1.18 0.024 5. BD ( 5)Cl 1 -Cl 2 / 38. BD*( 5)Cl 1 -Cl 2 0.63 1.18 0.024 6. CR ( 1)Cl 1 / 19. RY*( 2)Cl 1 0.63 100.33 0.224 6. CR ( 1)Cl 1 / 26. RY*( 1)Cl 2 3.41 100.83 0.525 7. CR ( 2)Cl 1 / 19. RY*( 2)Cl 1 3.09 11.41 0.168 7. CR ( 2)Cl 1 / 26. RY*( 1)Cl 2 21.51 11.92 0.453 8. CR ( 3)Cl 1 / 35. BD*( 2)Cl 1 -Cl 2 3.42 8.02 0.148 9. CR ( 4)Cl 1 / 36. BD*( 3)Cl 1 -Cl 2 3.42 8.02 0.148 10. CR ( 5)Cl 1 / 20. RY*( 3)Cl 1 0.69 8.68 0.069 10. CR ( 5)Cl 1 / 26. RY*( 1)Cl 2 1.00 8.77 0.084 10. CR ( 5)Cl 1 / 34. BD*( 1)Cl 1 -Cl 2 7.58 8.55 0.227 11. CR ( 1)Cl 2 / 18. RY*( 1)Cl 1 3.41 100.83 0.525 11. CR ( 1)Cl 2 / 27. RY*( 2)Cl 2 0.63 100.33 0.224 12. CR ( 2)Cl 2 / 18. RY*( 1)Cl 1 21.51 11.92 0.453 12. CR ( 2)Cl 2 / 27. RY*( 2)Cl 2 3.09 11.41 0.168 13. CR ( 3)Cl 2 / 37. BD*( 4)Cl 1 -Cl 2 3.74 8.01 0.154 14. CR ( 4)Cl 2 / 38. BD*( 5)Cl 1 -Cl 2 3.74 8.01 0.154 15. CR ( 5)Cl 2 / 18. RY*( 1)Cl 1 1.00 8.77 0.084 15. CR ( 5)Cl 2 / 28. RY*( 3)Cl 2 0.69 8.68 0.069 15. CR ( 5)Cl 2 / 34. BD*( 1)Cl 1 -Cl 2 7.58 8.55 0.227 16. LP ( 1)Cl 1 / 18. RY*( 1)Cl 1 3.08 2.55 0.079 16. LP ( 1)Cl 1 / 26. RY*( 1)Cl 2 24.27 2.55 0.222 16. LP ( 1)Cl 1 / 27. RY*( 2)Cl 2 1.13 2.05 0.043 16. LP ( 1)Cl 1 / 28. RY*( 3)Cl 2 0.70 2.46 0.037 16. LP ( 1)Cl 1 / 34. BD*( 1)Cl 1 -Cl 2 1.53 2.33 0.053 17. LP ( 1)Cl 2 / 18. RY*( 1)Cl 1 24.27 2.55 0.222 17. LP ( 1)Cl 2 / 19. RY*( 2)Cl 1 1.13 2.05 0.043 17. LP ( 1)Cl 2 / 20. RY*( 3)Cl 1 0.70 2.46 0.037 17. LP ( 1)Cl 2 / 26. RY*( 1)Cl 2 3.08 2.55 0.079 17. LP ( 1)Cl 2 / 34. BD*( 1)Cl 1 -Cl 2 1.53 2.33 0.053 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 -2.93418 18(g),26(g),19(g),27(g) 2. BD ( 2)Cl 1 -Cl 2 1.99956 -0.54399 37(g) 3. BD ( 3)Cl 1 -Cl 2 1.99956 -0.54399 38(g) 4. BD ( 4)Cl 1 -Cl 2 1.99956 -0.53339 37(g) 5. BD ( 5)Cl 1 -Cl 2 1.99956 -0.53339 38(g) 6. CR ( 1)Cl 1 2.00000 -99.46918 26(v),19(g) 7. CR ( 2)Cl 1 1.99776 -10.55563 26(v),19(g) 8. CR ( 3)Cl 1 1.99913 -7.36555 35(g) 9. CR ( 4)Cl 1 1.99913 -7.36555 36(g) 10. CR ( 5)Cl 1 1.99756 -7.40843 34(g),26(v),20(g) 11. CR ( 1)Cl 2 2.00000 -99.46918 18(v),27(g) 12. CR ( 2)Cl 2 1.99776 -10.55563 18(v),27(g) 13. CR ( 3)Cl 2 1.99913 -7.36555 37(g) 14. CR ( 4)Cl 2 1.99913 -7.36555 38(g) 15. CR ( 5)Cl 2 1.99756 -7.40843 34(g),18(v),28(g) 16. LP ( 1)Cl 1 1.99121 -1.19014 26(v),18(g),34(g),27(v) 28(v) 17. LP ( 1)Cl 2 1.99121 -1.19014 18(v),26(g),34(g),19(v) 20(v) 18. RY*( 1)Cl 1 0.01105 1.36326 19. RY*( 2)Cl 1 0.00065 0.85708 20. RY*( 3)Cl 1 0.00025 1.27176 21. RY*( 4)Cl 1 0.00012 0.93994 22. RY*( 5)Cl 1 0.00012 0.93994 23. RY*( 6)Cl 1 0.00001 3.91025 24. RY*( 7)Cl 1 0.00000 0.72571 25. RY*( 8)Cl 1 0.00000 0.72571 26. RY*( 1)Cl 2 0.01105 1.36326 27. RY*( 2)Cl 2 0.00065 0.85708 28. RY*( 3)Cl 2 0.00025 1.27176 29. RY*( 4)Cl 2 0.00012 0.93994 30. RY*( 5)Cl 2 0.00012 0.93994 31. RY*( 6)Cl 2 0.00001 3.91025 32. RY*( 7)Cl 2 0.00000 0.72571 33. RY*( 8)Cl 2 0.00000 0.72571 34. BD*( 1)Cl 1 -Cl 2 0.00300 1.14244 35. BD*( 2)Cl 1 -Cl 2 0.00118 0.65821 36. BD*( 3)Cl 1 -Cl 2 0.00118 0.65821 37. BD*( 4)Cl 1 -Cl 2 0.00119 0.64289 38. BD*( 5)Cl 1 -Cl 2 0.00119 0.64289 ------------------------------- Total Lewis 33.96782 ( 99.9054%) Valence non-Lewis 0.00774 ( 0.0228%) Rydberg non-Lewis 0.02443 ( 0.0719%) ------------------------------- 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 -8.164205793 2 17 0.000000000 0.000000000 8.164205793 ------------------------------------------------------------------- Cartesian Forces: Max 8.164205793 RMS 4.713606412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 8.164205793 RMS 8.164205793 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 17.34000 ITU= 0 Eigenvalues --- 17.34000 RFO step: Lambda=-3.23895278D+00 EMin= 1.73400000D+01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86914 8.16421 0.00000 0.30000 0.30000 2.16914 Item Value Threshold Converged? Maximum Force 8.164206 0.000450 NO RMS Force 8.164206 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.668962D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.573929 2 17 0 0.000000 0.000000 0.573929 --------------------------------------------------------------------- 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 0.573929 2 17 0 0.000000 0.000000 -0.573929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 21.9376527 21.9376527 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 133.2327978275 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= 3.91D-03 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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (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=1164887. 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) = -918.752362957 A.U. after 12 cycles NFock= 12 Conv=0.59D-09 -V/T= 1.9939 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 -4.062924616 2 17 0.000000000 0.000000000 4.062924616 ------------------------------------------------------------------- Cartesian Forces: Max 4.062924616 RMS 2.345730621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 4.062924616 RMS 4.062924616 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.77D+00 DEPred=-1.67D+00 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 13.67094 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.473 exceeds DXMaxT= 0.505 scaled by 0.685 Quartic linear search produced a step of 3.36359. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80907570 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60907570 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40907570 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20907570 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00907570 Iteration 6 RMS(Cart)= 0.00641749 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16914 4.06292 1.00908 0.00000 1.00908 3.17821 Item Value Threshold Converged? Maximum Force 4.062925 0.000450 NO RMS Force 4.062925 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-2.860306D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.840918 2 17 0 0.000000 0.000000 0.840918 --------------------------------------------------------------------- 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 0.840918 2 17 0 0.000000 0.000000 -0.840918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.2187558 10.2187558 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 90.9316518596 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= 2.45D-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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (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=1164887. 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) = -920.271250691 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0019 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 -0.311115937 2 17 0.000000000 0.000000000 0.311115937 ------------------------------------------------------------------- Cartesian Forces: Max 0.311115937 RMS 0.179622870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.311115937 RMS 0.311115937 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 3.71806 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 0.859 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.85170. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.65943206 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.45943206 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.25943206 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.05943206 Iteration 5 RMS(Cart)= 0.04202481 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.63D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17821 0.31112 0.85943 0.00000 0.85943 4.03764 Item Value Threshold Converged? Maximum Force 0.311116 0.000450 NO RMS Force 0.311116 0.000300 NO Maximum Displacement 0.429716 0.001800 NO RMS Displacement 0.607710 0.001200 NO Predicted change in Energy=-1.105742D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.068314 2 17 0 0.000000 0.000000 1.068314 --------------------------------------------------------------------- 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 1.068314 2 17 0 0.000000 0.000000 -1.068314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.3315150 6.3315150 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 71.5764065784 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= 2.76D-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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (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=1164887. 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) = -920.347401276 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0031 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 0.025509220 2 17 0.000000000 0.000000000 -0.025509220 ------------------------------------------------------------------- Cartesian Forces: Max 0.025509220 RMS 0.014727755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025509220 RMS 0.025509220 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R1 0.39168 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.39168 RFO step: Lambda= 0.00000000D+00 EMin= 3.91683266D-01 Quartic linear search produced a step of -0.23129. Iteration 1 RMS(Cart)= 0.14055845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.09D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03764 -0.02551 -0.19878 0.00000 -0.19878 3.83886 Item Value Threshold Converged? Maximum Force 0.025509 0.000450 NO RMS Force 0.025509 0.000300 NO Maximum Displacement 0.099390 0.001800 NO RMS Displacement 0.140558 0.001200 NO Predicted change in Energy=-2.667646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.015720 2 17 0 0.000000 0.000000 1.015720 --------------------------------------------------------------------- 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 1.015720 2 17 0 0.000000 0.000000 -1.015720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.0041941 7.0041941 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 75.2826946935 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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (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=1164887. 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) = -920.349845211 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 -0.003532002 2 17 0.000000000 0.000000000 0.003532002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532002 RMS 0.002039202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003532002 RMS 0.003532002 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.44D-03 DEPred=-2.67D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 8.4853D-01 5.9634D-01 Trust test= 9.16D-01 RLast= 1.99D-01 DXMaxT set to 5.96D-01 The second derivative matrix: R1 R1 0.14610 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14610 RFO step: Lambda= 0.00000000D+00 EMin= 1.46097543D-01 Quartic linear search produced a step of -0.09710. Iteration 1 RMS(Cart)= 0.01364827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.91D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83886 0.00353 0.01930 0.00000 0.01930 3.85817 Item Value Threshold Converged? Maximum Force 0.003532 0.000450 NO RMS Force 0.003532 0.000300 NO Maximum Displacement 0.009651 0.001800 NO RMS Displacement 0.013648 0.001200 NO Predicted change in Energy=-4.095882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.020827 2 17 0 0.000000 0.000000 1.020827 --------------------------------------------------------------------- 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 1.020827 2 17 0 0.000000 0.000000 -1.020827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9342884 6.9342884 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 74.9060716054 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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=1164887. 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=0.89D-09 -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 0.000015327 2 17 0.000000000 0.000000000 -0.000015327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015327 RMS 0.000008849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015327 RMS 0.000015327 Search for a local minimum. Step number 6 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 5 6 DE= -3.37D-05 DEPred=-4.10D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.0029D+00 5.7905D-02 Trust test= 8.22D-01 RLast= 1.93D-02 DXMaxT set to 5.96D-01 The second derivative matrix: R1 R1 0.18378 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.18378 RFO step: Lambda= 0.00000000D+00 EMin= 1.83784507D-01 Quartic linear search produced a step of -0.00443. Iteration 1 RMS(Cart)= 0.00006047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.62D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85817 -0.00002 -0.00009 0.00000 -0.00009 3.85808 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-6.387007D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 -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 -1.020827 2 17 0 0.000000 0.000000 1.020827 --------------------------------------------------------------------- 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 1.020827 2 17 0 0.000000 0.000000 -1.020827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9342884 6.9342884 ********************************************************************** 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 -- -101.60298-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77746 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14204 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40832 0.45496 0.45496 0.50906 0.71412 Alpha virt. eigenvalues -- 0.71412 0.75448 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93828 0.93828 1.25630 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 -- -101.60298-101.60297 -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 0.70085 0.00000 0.00000 0.70092 4 2PY 0.00000 0.00000 0.70085 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 0.01991 0.00000 0.00000 0.01960 8 3PY 0.00000 0.00000 0.01991 0.01960 0.00000 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00618 0.00000 0.00000 -0.00477 12 4PY 0.00000 0.00000 -0.00618 -0.00477 0.00000 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00027 0.00000 0.00000 -0.00029 19 5YZ 0.00000 0.00000 -0.00027 -0.00029 0.00000 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00504 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70085 0.00000 0.00000 0.70092 23 2PY 0.00000 0.00000 -0.70085 0.70092 0.00000 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00128 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01991 0.00000 0.00000 0.01960 27 3PY 0.00000 0.00000 -0.01991 0.01960 0.00000 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00618 0.00000 0.00000 -0.00477 31 4PY 0.00000 0.00000 0.00618 -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 -0.00027 0.00000 0.00000 0.00029 38 5YZ 0.00000 0.00000 -0.00027 0.00029 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93315 -0.77746 -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 0.06048 0.51939 0.00000 0.00000 10 4S 0.17706 0.25718 0.13195 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 13 4PZ -0.01695 0.00721 0.18275 0.00000 0.00000 14 5XX -0.01779 -0.00601 0.01225 0.00000 0.00000 15 5YY -0.01779 -0.00601 0.01225 0.00000 0.00000 16 5ZZ 0.03737 -0.01058 -0.05579 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03288 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03288 20 2 Cl 1S 0.05718 -0.06291 0.01753 0.00000 0.00000 21 2S -0.25634 0.28257 -0.08073 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 24 2PZ -0.05182 -0.02660 0.20298 0.00000 0.00000 25 3S 0.51039 -0.58781 0.17694 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 28 3PZ 0.12647 0.06048 -0.51939 0.00000 0.00000 29 4S 0.17706 -0.25718 0.13195 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 32 4PZ 0.01695 0.00721 -0.18275 0.00000 0.00000 33 5XX -0.01779 0.00601 0.01225 0.00000 0.00000 34 5YY -0.01779 0.00601 0.01225 0.00000 0.00000 35 5ZZ 0.03737 0.01058 -0.05579 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03288 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03288 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31360 -0.31360 -0.14204 0.31749 0.36768 1 1 Cl 1S 0.00000 0.00000 -0.01853 -0.05116 -0.02785 2 2S 0.00000 0.00000 0.08414 0.07783 0.05010 3 2PX -0.21429 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21429 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21625 0.03468 0.18608 6 3S 0.00000 0.00000 -0.19621 -0.98597 -0.52554 7 3PX 0.55873 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55873 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57531 -0.11259 -0.69590 10 4S 0.00000 0.00000 -0.31166 1.12769 0.29509 11 4PX 0.30867 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30867 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56163 0.16994 0.96230 14 5XX 0.00000 0.00000 -0.01893 -0.03321 -0.01999 15 5YY 0.00000 0.00000 -0.01893 -0.03321 -0.01999 16 5ZZ 0.00000 0.00000 0.05375 -0.15961 -0.05506 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01853 -0.05116 0.02785 21 2S 0.00000 0.00000 -0.08414 0.07783 -0.05010 22 2PX 0.21429 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21429 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21625 -0.03468 0.18608 25 3S 0.00000 0.00000 0.19621 -0.98597 0.52554 26 3PX -0.55873 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55873 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57531 0.11259 -0.69590 29 4S 0.00000 0.00000 0.31166 1.12769 -0.29509 30 4PX -0.30867 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30867 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.56163 -0.16994 0.96230 33 5XX 0.00000 0.00000 0.01893 -0.03321 0.01999 34 5YY 0.00000 0.00000 0.01893 -0.03321 0.01999 35 5ZZ 0.00000 0.00000 -0.05375 -0.15961 0.05506 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40553 0.40553 0.40832 0.45496 0.45496 1 1 Cl 1S 0.00000 0.00000 0.00110 0.00000 0.00000 2 2S 0.00000 0.00000 0.02088 0.00000 0.00000 3 2PX -0.21625 0.00000 0.00000 0.20216 0.00000 4 2PY 0.00000 -0.21625 0.00000 0.00000 0.20216 5 2PZ 0.00000 0.00000 0.15289 0.00000 0.00000 6 3S 0.00000 0.00000 0.05192 0.00000 0.00000 7 3PX 0.82409 0.00000 0.00000 -0.80193 0.00000 8 3PY 0.00000 0.82409 0.00000 0.00000 -0.80193 9 3PZ 0.00000 0.00000 -0.67442 0.00000 0.00000 10 4S 0.00000 0.00000 0.03528 0.00000 0.00000 11 4PX -0.75782 0.00000 0.00000 1.06562 0.00000 12 4PY 0.00000 -0.75782 0.00000 0.00000 1.06562 13 4PZ 0.00000 0.00000 0.78276 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.04204 0.00000 0.00000 0.11479 0.00000 19 5YZ 0.00000 0.04204 0.00000 0.00000 0.11479 20 2 Cl 1S 0.00000 0.00000 0.00110 0.00000 0.00000 21 2S 0.00000 0.00000 0.02088 0.00000 0.00000 22 2PX -0.21625 0.00000 0.00000 -0.20216 0.00000 23 2PY 0.00000 -0.21625 0.00000 0.00000 -0.20216 24 2PZ 0.00000 0.00000 -0.15289 0.00000 0.00000 25 3S 0.00000 0.00000 0.05192 0.00000 0.00000 26 3PX 0.82409 0.00000 0.00000 0.80193 0.00000 27 3PY 0.00000 0.82409 0.00000 0.00000 0.80193 28 3PZ 0.00000 0.00000 0.67442 0.00000 0.00000 29 4S 0.00000 0.00000 0.03528 0.00000 0.00000 30 4PX -0.75782 0.00000 0.00000 -1.06562 0.00000 31 4PY 0.00000 -0.75782 0.00000 0.00000 -1.06562 32 4PZ 0.00000 0.00000 -0.78276 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.04204 0.00000 0.00000 0.11479 0.00000 38 5YZ 0.00000 -0.04204 0.00000 0.00000 0.11479 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)-- Eigenvalues -- 0.50906 0.71412 0.71412 0.75448 0.81787 1 1 Cl 1S -0.04219 0.00000 0.00000 -0.01757 0.00000 2 2S -0.00565 0.00000 0.00000 0.04083 0.00000 3 2PX 0.00000 0.00000 0.00584 0.00000 0.00000 4 2PY 0.00000 0.00584 0.00000 0.00000 0.00000 5 2PZ -0.10014 0.00000 0.00000 -0.13700 0.00000 6 3S -1.02803 0.00000 0.00000 -0.35176 0.00000 7 3PX 0.00000 0.00000 -0.04402 0.00000 0.00000 8 3PY 0.00000 -0.04402 0.00000 0.00000 0.00000 9 3PZ 0.40897 0.00000 0.00000 0.54467 0.00000 10 4S 2.42214 0.00000 0.00000 0.12824 0.00000 11 4PX 0.00000 0.00000 0.11027 0.00000 0.00000 12 4PY 0.00000 0.11027 0.00000 0.00000 0.00000 13 4PZ -1.50657 0.00000 0.00000 -0.46590 0.00000 14 5XX 0.00960 0.00000 0.00000 -0.27367 0.00000 15 5YY 0.00960 0.00000 0.00000 -0.27367 0.00000 16 5ZZ -0.24425 0.00000 0.00000 0.59167 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 18 5XZ 0.00000 0.00000 0.69373 0.00000 0.00000 19 5YZ 0.00000 0.69373 0.00000 0.00000 0.00000 20 2 Cl 1S 0.04219 0.00000 0.00000 -0.01757 0.00000 21 2S 0.00565 0.00000 0.00000 0.04083 0.00000 22 2PX 0.00000 0.00000 0.00584 0.00000 0.00000 23 2PY 0.00000 0.00584 0.00000 0.00000 0.00000 24 2PZ -0.10014 0.00000 0.00000 0.13700 0.00000 25 3S 1.02803 0.00000 0.00000 -0.35176 0.00000 26 3PX 0.00000 0.00000 -0.04402 0.00000 0.00000 27 3PY 0.00000 -0.04402 0.00000 0.00000 0.00000 28 3PZ 0.40897 0.00000 0.00000 -0.54467 0.00000 29 4S -2.42214 0.00000 0.00000 0.12824 0.00000 30 4PX 0.00000 0.00000 0.11027 0.00000 0.00000 31 4PY 0.00000 0.11027 0.00000 0.00000 0.00000 32 4PZ -1.50657 0.00000 0.00000 0.46590 0.00000 33 5XX -0.00960 0.00000 0.00000 -0.27367 0.00000 34 5YY -0.00960 0.00000 0.00000 -0.27367 0.00000 35 5ZZ 0.24425 0.00000 0.00000 0.59167 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 37 5XZ 0.00000 0.00000 -0.69373 0.00000 0.00000 38 5YZ 0.00000 -0.69373 0.00000 0.00000 0.00000 31 32 33 34 35 (DLTG)-- (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V Eigenvalues -- 0.81787 0.84256 0.84256 0.93828 0.93828 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.03514 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.03514 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.16291 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.16291 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.30177 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.30177 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.61122 0.00000 0.61353 0.00000 0.00000 15 5YY -0.61122 0.00000 -0.61353 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.70844 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.71644 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.71644 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 0.03514 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.03514 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 -0.16291 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.16291 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.30177 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.30177 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.61122 0.00000 -0.61353 0.00000 0.00000 34 5YY -0.61122 0.00000 0.61353 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 -0.70844 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.71644 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.71644 36 37 38 (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.25630 4.11826 4.21379 1 1 Cl 1S -0.01241 0.12191 0.12008 2 2S -0.05583 -0.57105 -0.57704 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ 0.01209 -0.00139 -0.00507 6 3S -0.44518 3.90557 3.84947 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.03555 0.02894 0.01094 10 4S 1.48815 0.04664 0.31109 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 13 4PZ -1.00950 -0.02144 -0.18349 14 5XX -0.44800 -1.75041 -1.74321 15 5YY -0.44800 -1.75041 -1.74321 16 5ZZ 0.72377 -1.71004 -1.71870 17 5XY 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 20 2 Cl 1S 0.01241 0.12191 -0.12008 21 2S 0.05583 -0.57105 0.57704 22 2PX 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 24 2PZ 0.01209 0.00139 -0.00507 25 3S 0.44518 3.90557 -3.84947 26 3PX 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 28 3PZ 0.03555 -0.02894 0.01094 29 4S -1.48815 0.04664 -0.31109 30 4PX 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 32 4PZ -1.00950 0.02144 -0.18349 33 5XX 0.44800 -1.75041 1.74321 34 5YY 0.44800 -1.75041 1.74321 35 5ZZ -0.72377 -1.71004 1.71870 36 5XY 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.61954 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ -0.00483 0.02198 0.00000 0.00000 2.05191 6 3S 0.05445 -0.47152 0.00000 0.00000 -0.05308 7 3PX 0.00000 0.00000 -0.38421 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.38421 0.00000 9 3PZ 0.01190 -0.05487 0.00000 0.00000 -0.16804 10 4S 0.06847 -0.28601 0.00000 0.00000 -0.04494 11 4PX 0.00000 0.00000 -0.24521 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24521 0.00000 13 4PZ 0.00402 -0.02047 0.00000 0.00000 -0.09533 14 5XX 0.02218 -0.02329 0.00000 0.00000 -0.00585 15 5YY 0.02218 -0.02329 0.00000 0.00000 -0.00585 16 5ZZ 0.02520 -0.03686 0.00000 0.00000 0.02609 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00698 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00698 0.00000 20 2 Cl 1S -0.00075 0.00345 0.00000 0.00000 0.00224 21 2S 0.00345 -0.01563 0.00000 0.00000 -0.00910 22 2PX 0.00000 0.00000 -0.01326 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.01326 0.00000 24 2PZ -0.00224 0.00910 0.00000 0.00000 -0.08714 25 3S -0.00953 0.04213 0.00000 0.00000 0.01063 26 3PX 0.00000 0.00000 0.03890 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.03890 0.00000 28 3PZ 0.00428 -0.01607 0.00000 0.00000 0.22178 29 4S -0.00954 0.03963 0.00000 0.00000 -0.02682 30 4PX 0.00000 0.00000 0.03670 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.03670 0.00000 32 4PZ -0.00470 0.02039 0.00000 0.00000 0.07376 33 5XX -0.00067 0.00326 0.00000 0.00000 -0.00725 34 5YY -0.00067 0.00326 0.00000 0.00000 -0.00725 35 5ZZ 0.00434 -0.01781 0.00000 0.00000 0.02914 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.01823 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.01823 0.00000 6 7 8 9 10 6 3S 1.28654 7 3PX 0.00000 1.13699 8 3PY 0.00000 0.00000 1.13699 9 3PZ 0.12560 0.00000 0.00000 0.58063 10 4S 0.52764 0.00000 0.00000 0.12354 0.23025 11 4PX 0.00000 0.59364 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.59364 0.00000 0.00000 13 4PZ 0.05620 0.00000 0.00000 0.19442 0.04582 14 5XX -0.02368 0.00000 0.00000 0.01655 -0.00567 15 5YY -0.02368 0.00000 0.00000 0.01655 -0.00567 16 5ZZ 0.00326 0.00000 0.00000 -0.06869 -0.00647 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01957 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01957 0.00000 0.00000 20 2 Cl 1S -0.00953 0.00000 0.00000 -0.00428 -0.00954 21 2S 0.04213 0.00000 0.00000 0.01607 0.03963 22 2PX 0.00000 0.03890 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.03890 0.00000 0.00000 24 2PZ -0.01063 0.00000 0.00000 0.22178 0.02682 25 3S -0.10741 0.00000 0.00000 -0.01638 -0.07444 26 3PX 0.00000 -0.11331 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.11331 0.00000 0.00000 28 3PZ 0.01638 0.00000 0.00000 -0.56415 -0.06099 29 4S -0.07444 0.00000 0.00000 0.06099 -0.03495 30 4PX 0.00000 -0.09571 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.09571 0.00000 0.00000 32 4PZ -0.03864 0.00000 0.00000 -0.19332 -0.03864 33 5XX -0.00679 0.00000 0.00000 0.01794 -0.00007 34 5YY -0.00679 0.00000 0.00000 0.01794 -0.00007 35 5ZZ 0.03070 0.00000 0.00000 -0.06604 0.00388 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.04693 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.04693 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 0.00492 0.00168 15 5YY 0.00000 0.00000 0.00492 0.00168 0.00168 16 5ZZ 0.00000 0.00000 -0.02186 -0.00192 -0.00192 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00864 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00864 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00470 -0.00067 -0.00067 21 2S 0.00000 0.00000 -0.02039 0.00326 0.00326 22 2PX 0.03670 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.03670 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.07376 0.00725 0.00725 25 3S 0.00000 0.00000 0.03864 -0.00679 -0.00679 26 3PX -0.09571 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.09571 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.19332 -0.01794 -0.01794 29 4S 0.00000 0.00000 0.03864 -0.00007 -0.00007 30 4PX -0.06912 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.06912 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.06721 -0.00523 -0.00523 33 5XX 0.00000 0.00000 0.00523 0.00088 0.00088 34 5YY 0.00000 0.00000 0.00523 0.00088 0.00088 35 5ZZ 0.00000 0.00000 -0.02148 -0.00279 -0.00279 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02377 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.02377 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 0.00434 0.00000 0.00000 0.00000 2.16118 21 2S -0.01781 0.00000 0.00000 0.00000 -0.61954 22 2PX 0.00000 0.00000 0.01823 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.01823 0.00000 24 2PZ -0.02914 0.00000 0.00000 0.00000 0.00483 25 3S 0.03070 0.00000 0.00000 0.00000 0.05445 26 3PX 0.00000 0.00000 -0.04693 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.04693 0.00000 28 3PZ 0.06604 0.00000 0.00000 0.00000 -0.01190 29 4S 0.00388 0.00000 0.00000 0.00000 0.06847 30 4PX 0.00000 0.00000 -0.02377 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.02377 0.00000 32 4PZ 0.02148 0.00000 0.00000 0.00000 -0.00402 33 5XX -0.00279 0.00000 0.00000 0.00000 0.02218 34 5YY -0.00279 0.00000 0.00000 0.00000 0.02218 35 5ZZ 0.00885 0.00000 0.00000 0.00000 0.02520 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00186 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00186 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 -0.02198 0.00000 0.00000 2.05191 25 3S -0.47152 0.00000 0.00000 0.05308 1.28654 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 0.04494 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 -0.12354 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 0.01957 0.00000 0.00000 0.00000 0.00864 38 5YZ 0.00000 0.01957 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 1.28654 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 0.43576 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 -0.02390 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02390 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 1.28654 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 0.43576 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 0.78645 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 0.78645 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 16.962879 0.037121 2 Cl 0.037121 16.962879 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): = 180.8697 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= -0.9929 YY= -0.9929 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= -155.9946 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4779 YYZZ= -35.4779 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490607160537D+01 E-N=-2.336808300407D+03 KE= 9.176461314708D+02 Symmetry AG KE= 3.690119571000D+02 Symmetry B1G KE= 2.575979883005D-35 Symmetry B2G KE= 4.631633101843D+01 Symmetry B3G KE= 4.631633101843D+01 Symmetry AU KE= 7.059160518676D-35 Symmetry B1U KE= 3.649882795083D+02 Symmetry B2U KE= 4.550661641281D+01 Symmetry B3U KE= 4.550661641281D+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 -7.285913 20.544537 7 (PIG)--O -7.270452 20.556187 8 (PIG)--O -7.270452 20.556187 9 (PIU)--O -7.270429 20.559722 10 (PIU)--O -7.270429 20.559722 11 (SGG)--O -0.933148 2.935087 12 (SGU)--O -0.777455 3.505457 13 (SGG)--O -0.473931 2.569116 14 (PIU)--O -0.406955 2.193586 15 (PIU)--O -0.406955 2.193586 16 (PIG)--O -0.313600 2.601978 17 (PIG)--O -0.313600 2.601978 18 (SGU)--V -0.142036 3.042241 19 (SGG)--V 0.317491 2.231894 20 (SGU)--V 0.367676 2.675480 21 (PIU)--V 0.405534 2.777344 22 (PIU)--V 0.405534 2.777344 23 (SGG)--V 0.408315 2.078979 24 (PIG)--V 0.454964 2.583549 25 (PIG)--V 0.454964 2.583549 26 (SGU)--V 0.509059 2.275860 27 (PIU)--V 0.714119 2.496786 28 (PIU)--V 0.714119 2.496786 29 (SGG)--V 0.754482 3.133126 30 (DLTG)--V 0.817873 2.609297 31 (DLTG)--V 0.817874 2.609297 32 (DLTU)--V 0.842557 2.640821 33 (DLTU)--V 0.842559 2.640821 34 (PIG)--V 0.938282 2.784348 35 (PIG)--V 0.938282 2.784348 36 (SGU)--V 1.256303 3.069326 37 (SGG)--V 4.118261 15.014899 38 (SGU)--V 4.213789 14.943467 Total kinetic energy from orbitals= 9.176461314708D+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: cl2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78616 2 Cl 1 S Cor( 2S) 1.99994 -10.20141 3 Cl 1 S Val( 3S) 1.94193 -0.94103 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 -7.28446 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 -100.78616 21 Cl 2 S Cor( 2S) 1.99994 -10.20141 22 Cl 2 S Val( 3S) 1.94193 -0.94103 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 -7.28446 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 0.2391 -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 -0.2391 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( 4.57%)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( 63.08%)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( 4.57%)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( 63.08%)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 -100.78616 3. CR ( 2)Cl 1 1.99994 -10.20138 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 -100.78616 8. CR ( 2)Cl 2 1.99994 -10.20138 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 0.53741 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53741 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 0.53741 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53741 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09218 ------------------------------- 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-SKLB-L5-039|FOpt|RB3LYP|6-31G(d,p)|Cl2|MX3118|22 -Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||cl2 optimisation||0,1|Cl,0.,0.,-1.0208265 499|Cl,0.,0.,1.0208265499||Version=EM64W-G09RevD.01|State=1-SGG|HF=-92 0.3498789|RMSD=8.854e-010|RMSF=8.849e-006|Dipole=0.,0.,0.|Quadrupole=- 0.738169,-0.738169,1.476338,0.,0.,0.|PG=D*H [C*(Cl1.Cl1)]||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 04:21:30 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_cl2_optf_pop.chk" ---------------- cl2 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,-1.0208265499 Cl,0,0.,0.,1.0208265499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 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 -1.020827 2 17 0 0.000000 0.000000 1.020827 --------------------------------------------------------------------- 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 1.020827 2 17 0 0.000000 0.000000 -1.020827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9342884 6.9342884 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 74.9060716054 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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=1164887. 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 -- -101.60298-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77746 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14204 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40832 0.45496 0.45496 0.50906 0.71412 Alpha virt. eigenvalues -- 0.71412 0.75448 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93828 0.93828 1.25630 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 -- -101.60298-101.60297 -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 0.70092 0.00000 4 2PY 0.00000 0.70085 0.00000 0.00000 0.70092 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 0.01960 0.00000 8 3PY 0.00000 0.01991 0.00000 0.00000 0.01960 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00618 -0.00477 0.00000 12 4PY 0.00000 -0.00618 0.00000 0.00000 -0.00477 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00027 -0.00029 0.00000 19 5YZ 0.00000 -0.00027 0.00000 0.00000 -0.00029 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00504 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.70085 0.70092 0.00000 23 2PY 0.00000 -0.70085 0.00000 0.00000 0.70092 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00128 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.01991 0.01960 0.00000 27 3PY 0.00000 -0.01991 0.00000 0.00000 0.01960 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00618 -0.00477 0.00000 31 4PY 0.00000 0.00618 0.00000 0.00000 -0.00477 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 0.00029 0.00000 38 5YZ 0.00000 -0.00027 0.00000 0.00000 0.00029 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93315 -0.77746 -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 0.06048 0.51939 0.00000 0.00000 10 4S 0.17706 0.25718 0.13195 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 13 4PZ -0.01695 0.00721 0.18275 0.00000 0.00000 14 5XX -0.01779 -0.00601 0.01225 0.00000 0.00000 15 5YY -0.01779 -0.00601 0.01225 0.00000 0.00000 16 5ZZ 0.03737 -0.01058 -0.05579 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03288 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03288 20 2 Cl 1S 0.05718 -0.06291 0.01753 0.00000 0.00000 21 2S -0.25634 0.28257 -0.08073 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 24 2PZ -0.05182 -0.02660 0.20298 0.00000 0.00000 25 3S 0.51039 -0.58781 0.17694 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 28 3PZ 0.12647 0.06048 -0.51939 0.00000 0.00000 29 4S 0.17706 -0.25718 0.13195 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 32 4PZ 0.01695 0.00721 -0.18275 0.00000 0.00000 33 5XX -0.01779 0.00601 0.01225 0.00000 0.00000 34 5YY -0.01779 0.00601 0.01225 0.00000 0.00000 35 5ZZ 0.03737 0.01058 -0.05579 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03288 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03288 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31360 -0.31360 -0.14204 0.31749 0.36768 1 1 Cl 1S 0.00000 0.00000 -0.01853 -0.05116 -0.02785 2 2S 0.00000 0.00000 0.08414 0.07783 0.05010 3 2PX -0.21429 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21429 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21625 0.03468 0.18608 6 3S 0.00000 0.00000 -0.19621 -0.98597 -0.52554 7 3PX 0.55873 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55873 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57531 -0.11259 -0.69590 10 4S 0.00000 0.00000 -0.31166 1.12769 0.29509 11 4PX 0.30867 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30867 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56163 0.16994 0.96230 14 5XX 0.00000 0.00000 -0.01893 -0.03321 -0.01999 15 5YY 0.00000 0.00000 -0.01893 -0.03321 -0.01999 16 5ZZ 0.00000 0.00000 0.05375 -0.15961 -0.05506 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01853 -0.05116 0.02785 21 2S 0.00000 0.00000 -0.08414 0.07783 -0.05010 22 2PX 0.21429 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21429 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21625 -0.03468 0.18608 25 3S 0.00000 0.00000 0.19621 -0.98597 0.52554 26 3PX -0.55873 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55873 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57531 0.11259 -0.69590 29 4S 0.00000 0.00000 0.31166 1.12769 -0.29509 30 4PX -0.30867 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30867 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.56163 -0.16994 0.96230 33 5XX 0.00000 0.00000 0.01893 -0.03321 0.01999 34 5YY 0.00000 0.00000 0.01893 -0.03321 0.01999 35 5ZZ 0.00000 0.00000 -0.05375 -0.15961 0.05506 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40553 0.40553 0.40832 0.45496 0.45496 1 1 Cl 1S 0.00000 0.00000 0.00110 0.00000 0.00000 2 2S 0.00000 0.00000 0.02088 0.00000 0.00000 3 2PX -0.21625 0.00000 0.00000 0.20216 0.00000 4 2PY 0.00000 -0.21625 0.00000 0.00000 0.20216 5 2PZ 0.00000 0.00000 0.15289 0.00000 0.00000 6 3S 0.00000 0.00000 0.05192 0.00000 0.00000 7 3PX 0.82409 0.00000 0.00000 -0.80193 0.00000 8 3PY 0.00000 0.82409 0.00000 0.00000 -0.80193 9 3PZ 0.00000 0.00000 -0.67442 0.00000 0.00000 10 4S 0.00000 0.00000 0.03528 0.00000 0.00000 11 4PX -0.75782 0.00000 0.00000 1.06562 0.00000 12 4PY 0.00000 -0.75782 0.00000 0.00000 1.06562 13 4PZ 0.00000 0.00000 0.78276 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.04204 0.00000 0.00000 0.11479 0.00000 19 5YZ 0.00000 0.04204 0.00000 0.00000 0.11479 20 2 Cl 1S 0.00000 0.00000 0.00110 0.00000 0.00000 21 2S 0.00000 0.00000 0.02088 0.00000 0.00000 22 2PX -0.21625 0.00000 0.00000 -0.20216 0.00000 23 2PY 0.00000 -0.21625 0.00000 0.00000 -0.20216 24 2PZ 0.00000 0.00000 -0.15289 0.00000 0.00000 25 3S 0.00000 0.00000 0.05192 0.00000 0.00000 26 3PX 0.82409 0.00000 0.00000 0.80193 0.00000 27 3PY 0.00000 0.82409 0.00000 0.00000 0.80193 28 3PZ 0.00000 0.00000 0.67442 0.00000 0.00000 29 4S 0.00000 0.00000 0.03528 0.00000 0.00000 30 4PX -0.75782 0.00000 0.00000 -1.06562 0.00000 31 4PY 0.00000 -0.75782 0.00000 0.00000 -1.06562 32 4PZ 0.00000 0.00000 -0.78276 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.04204 0.00000 0.00000 0.11479 0.00000 38 5YZ 0.00000 -0.04204 0.00000 0.00000 0.11479 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)-- Eigenvalues -- 0.50906 0.71412 0.71412 0.75448 0.81787 1 1 Cl 1S -0.04219 0.00000 0.00000 -0.01757 0.00000 2 2S -0.00565 0.00000 0.00000 0.04083 0.00000 3 2PX 0.00000 0.00000 0.00584 0.00000 0.00000 4 2PY 0.00000 0.00584 0.00000 0.00000 0.00000 5 2PZ -0.10014 0.00000 0.00000 -0.13700 0.00000 6 3S -1.02803 0.00000 0.00000 -0.35176 0.00000 7 3PX 0.00000 0.00000 -0.04402 0.00000 0.00000 8 3PY 0.00000 -0.04402 0.00000 0.00000 0.00000 9 3PZ 0.40897 0.00000 0.00000 0.54467 0.00000 10 4S 2.42214 0.00000 0.00000 0.12824 0.00000 11 4PX 0.00000 0.00000 0.11027 0.00000 0.00000 12 4PY 0.00000 0.11027 0.00000 0.00000 0.00000 13 4PZ -1.50657 0.00000 0.00000 -0.46590 0.00000 14 5XX 0.00960 0.00000 0.00000 -0.27367 0.00000 15 5YY 0.00960 0.00000 0.00000 -0.27367 0.00000 16 5ZZ -0.24425 0.00000 0.00000 0.59167 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 18 5XZ 0.00000 0.00000 0.69373 0.00000 0.00000 19 5YZ 0.00000 0.69373 0.00000 0.00000 0.00000 20 2 Cl 1S 0.04219 0.00000 0.00000 -0.01757 0.00000 21 2S 0.00565 0.00000 0.00000 0.04083 0.00000 22 2PX 0.00000 0.00000 0.00584 0.00000 0.00000 23 2PY 0.00000 0.00584 0.00000 0.00000 0.00000 24 2PZ -0.10014 0.00000 0.00000 0.13700 0.00000 25 3S 1.02803 0.00000 0.00000 -0.35176 0.00000 26 3PX 0.00000 0.00000 -0.04402 0.00000 0.00000 27 3PY 0.00000 -0.04402 0.00000 0.00000 0.00000 28 3PZ 0.40897 0.00000 0.00000 -0.54467 0.00000 29 4S -2.42214 0.00000 0.00000 0.12824 0.00000 30 4PX 0.00000 0.00000 0.11027 0.00000 0.00000 31 4PY 0.00000 0.11027 0.00000 0.00000 0.00000 32 4PZ -1.50657 0.00000 0.00000 0.46590 0.00000 33 5XX -0.00960 0.00000 0.00000 -0.27367 0.00000 34 5YY -0.00960 0.00000 0.00000 -0.27367 0.00000 35 5ZZ 0.24425 0.00000 0.00000 0.59167 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 37 5XZ 0.00000 0.00000 -0.69373 0.00000 0.00000 38 5YZ 0.00000 -0.69373 0.00000 0.00000 0.00000 31 32 33 34 35 (DLTG)-- (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V Eigenvalues -- 0.81787 0.84256 0.84256 0.93828 0.93828 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.03514 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.03514 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.16291 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.16291 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.30177 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.30177 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.61122 0.00000 0.61353 0.00000 0.00000 15 5YY -0.61122 0.00000 -0.61353 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.70844 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.71644 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.71644 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 0.03514 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.03514 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 -0.16291 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.16291 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.30177 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.30177 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.61122 0.00000 -0.61353 0.00000 0.00000 34 5YY -0.61122 0.00000 0.61353 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 -0.70844 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.71644 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.71644 36 37 38 (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.25630 4.11826 4.21379 1 1 Cl 1S -0.01241 0.12191 0.12008 2 2S -0.05583 -0.57105 -0.57704 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ 0.01209 -0.00139 -0.00507 6 3S -0.44518 3.90557 3.84947 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.03555 0.02894 0.01094 10 4S 1.48815 0.04664 0.31109 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 13 4PZ -1.00950 -0.02144 -0.18349 14 5XX -0.44800 -1.75041 -1.74321 15 5YY -0.44800 -1.75041 -1.74321 16 5ZZ 0.72377 -1.71004 -1.71870 17 5XY 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 20 2 Cl 1S 0.01241 0.12191 -0.12008 21 2S 0.05583 -0.57105 0.57704 22 2PX 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 24 2PZ 0.01209 0.00139 -0.00507 25 3S 0.44518 3.90557 -3.84947 26 3PX 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 28 3PZ 0.03555 -0.02894 0.01094 29 4S -1.48815 0.04664 -0.31109 30 4PX 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 32 4PZ -1.00950 0.02144 -0.18349 33 5XX 0.44800 -1.75041 1.74321 34 5YY 0.44800 -1.75041 1.74321 35 5ZZ -0.72377 -1.71004 1.71870 36 5XY 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.61954 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ -0.00483 0.02198 0.00000 0.00000 2.05191 6 3S 0.05445 -0.47152 0.00000 0.00000 -0.05308 7 3PX 0.00000 0.00000 -0.38421 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.38421 0.00000 9 3PZ 0.01190 -0.05487 0.00000 0.00000 -0.16804 10 4S 0.06847 -0.28601 0.00000 0.00000 -0.04494 11 4PX 0.00000 0.00000 -0.24521 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24521 0.00000 13 4PZ 0.00402 -0.02047 0.00000 0.00000 -0.09533 14 5XX 0.02218 -0.02329 0.00000 0.00000 -0.00585 15 5YY 0.02218 -0.02329 0.00000 0.00000 -0.00585 16 5ZZ 0.02520 -0.03686 0.00000 0.00000 0.02609 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00698 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00698 0.00000 20 2 Cl 1S -0.00075 0.00345 0.00000 0.00000 0.00224 21 2S 0.00345 -0.01563 0.00000 0.00000 -0.00910 22 2PX 0.00000 0.00000 -0.01326 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.01326 0.00000 24 2PZ -0.00224 0.00910 0.00000 0.00000 -0.08714 25 3S -0.00953 0.04213 0.00000 0.00000 0.01063 26 3PX 0.00000 0.00000 0.03890 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.03890 0.00000 28 3PZ 0.00428 -0.01607 0.00000 0.00000 0.22178 29 4S -0.00954 0.03963 0.00000 0.00000 -0.02682 30 4PX 0.00000 0.00000 0.03670 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.03670 0.00000 32 4PZ -0.00470 0.02039 0.00000 0.00000 0.07376 33 5XX -0.00067 0.00326 0.00000 0.00000 -0.00725 34 5YY -0.00067 0.00326 0.00000 0.00000 -0.00725 35 5ZZ 0.00434 -0.01781 0.00000 0.00000 0.02914 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.01823 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.01823 0.00000 6 7 8 9 10 6 3S 1.28654 7 3PX 0.00000 1.13699 8 3PY 0.00000 0.00000 1.13699 9 3PZ 0.12560 0.00000 0.00000 0.58063 10 4S 0.52764 0.00000 0.00000 0.12354 0.23025 11 4PX 0.00000 0.59364 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.59364 0.00000 0.00000 13 4PZ 0.05620 0.00000 0.00000 0.19442 0.04582 14 5XX -0.02368 0.00000 0.00000 0.01655 -0.00567 15 5YY -0.02368 0.00000 0.00000 0.01655 -0.00567 16 5ZZ 0.00326 0.00000 0.00000 -0.06869 -0.00647 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01957 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01957 0.00000 0.00000 20 2 Cl 1S -0.00953 0.00000 0.00000 -0.00428 -0.00954 21 2S 0.04213 0.00000 0.00000 0.01607 0.03963 22 2PX 0.00000 0.03890 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.03890 0.00000 0.00000 24 2PZ -0.01063 0.00000 0.00000 0.22178 0.02682 25 3S -0.10741 0.00000 0.00000 -0.01638 -0.07444 26 3PX 0.00000 -0.11331 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.11331 0.00000 0.00000 28 3PZ 0.01638 0.00000 0.00000 -0.56415 -0.06099 29 4S -0.07444 0.00000 0.00000 0.06099 -0.03495 30 4PX 0.00000 -0.09571 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.09571 0.00000 0.00000 32 4PZ -0.03864 0.00000 0.00000 -0.19332 -0.03864 33 5XX -0.00679 0.00000 0.00000 0.01794 -0.00007 34 5YY -0.00679 0.00000 0.00000 0.01794 -0.00007 35 5ZZ 0.03070 0.00000 0.00000 -0.06604 0.00388 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.04693 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.04693 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 0.00492 0.00168 15 5YY 0.00000 0.00000 0.00492 0.00168 0.00168 16 5ZZ 0.00000 0.00000 -0.02186 -0.00192 -0.00192 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00864 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00864 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00470 -0.00067 -0.00067 21 2S 0.00000 0.00000 -0.02039 0.00326 0.00326 22 2PX 0.03670 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.03670 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.07376 0.00725 0.00725 25 3S 0.00000 0.00000 0.03864 -0.00679 -0.00679 26 3PX -0.09571 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.09571 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.19332 -0.01794 -0.01794 29 4S 0.00000 0.00000 0.03864 -0.00007 -0.00007 30 4PX -0.06912 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.06912 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.06721 -0.00523 -0.00523 33 5XX 0.00000 0.00000 0.00523 0.00088 0.00088 34 5YY 0.00000 0.00000 0.00523 0.00088 0.00088 35 5ZZ 0.00000 0.00000 -0.02148 -0.00279 -0.00279 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02377 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.02377 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 0.00434 0.00000 0.00000 0.00000 2.16118 21 2S -0.01781 0.00000 0.00000 0.00000 -0.61954 22 2PX 0.00000 0.00000 0.01823 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.01823 0.00000 24 2PZ -0.02914 0.00000 0.00000 0.00000 0.00483 25 3S 0.03070 0.00000 0.00000 0.00000 0.05445 26 3PX 0.00000 0.00000 -0.04693 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.04693 0.00000 28 3PZ 0.06604 0.00000 0.00000 0.00000 -0.01190 29 4S 0.00388 0.00000 0.00000 0.00000 0.06847 30 4PX 0.00000 0.00000 -0.02377 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.02377 0.00000 32 4PZ 0.02148 0.00000 0.00000 0.00000 -0.00402 33 5XX -0.00279 0.00000 0.00000 0.00000 0.02218 34 5YY -0.00279 0.00000 0.00000 0.00000 0.02218 35 5ZZ 0.00885 0.00000 0.00000 0.00000 0.02520 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00186 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00186 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 -0.02198 0.00000 0.00000 2.05191 25 3S -0.47152 0.00000 0.00000 0.05308 1.28654 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 0.04494 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 -0.12354 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 0.01957 0.00000 0.00000 0.00000 0.00864 38 5YZ 0.00000 0.01957 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 1.28654 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 0.43576 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 -0.02390 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02390 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 1.28654 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 0.43576 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 0.78645 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 0.78645 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 16.962879 0.037121 2 Cl 0.037121 16.962879 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): = 180.8697 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= -0.9929 YY= -0.9929 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= -155.9946 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4779 YYZZ= -35.4779 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490607160537D+01 E-N=-2.336808300407D+03 KE= 9.176461314708D+02 Symmetry AG KE= 3.690119571000D+02 Symmetry B1G KE= 2.575979883005D-35 Symmetry B2G KE= 4.631633101843D+01 Symmetry B3G KE= 4.631633101843D+01 Symmetry AU KE= 7.059160518676D-35 Symmetry B1U KE= 3.649882795083D+02 Symmetry B2U KE= 4.550661641281D+01 Symmetry B3U KE= 4.550661641281D+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 -7.285913 20.544537 7 (PIG)--O -7.270452 20.556187 8 (PIG)--O -7.270452 20.556187 9 (PIU)--O -7.270429 20.559722 10 (PIU)--O -7.270429 20.559722 11 (SGG)--O -0.933148 2.935087 12 (SGU)--O -0.777455 3.505457 13 (SGG)--O -0.473931 2.569116 14 (PIU)--O -0.406955 2.193586 15 (PIU)--O -0.406955 2.193586 16 (PIG)--O -0.313600 2.601978 17 (PIG)--O -0.313600 2.601978 18 (SGU)--V -0.142036 3.042241 19 (SGG)--V 0.317491 2.231894 20 (SGU)--V 0.367676 2.675480 21 (PIU)--V 0.405534 2.777344 22 (PIU)--V 0.405534 2.777344 23 (SGG)--V 0.408315 2.078979 24 (PIG)--V 0.454964 2.583549 25 (PIG)--V 0.454964 2.583549 26 (SGU)--V 0.509059 2.275860 27 (PIU)--V 0.714119 2.496786 28 (PIU)--V 0.714119 2.496786 29 (SGG)--V 0.754482 3.133126 30 (DLTG)--V 0.817873 2.609297 31 (DLTG)--V 0.817874 2.609297 32 (DLTU)--V 0.842557 2.640821 33 (DLTU)--V 0.842559 2.640821 34 (PIG)--V 0.938282 2.784348 35 (PIG)--V 0.938282 2.784348 36 (SGU)--V 1.256303 3.069326 37 (SGG)--V 4.118261 15.014899 38 (SGU)--V 4.213789 14.943467 Total kinetic energy from orbitals= 9.176461314708D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.861 Approx polarizability: 13.737 0.000 13.737 0.000 0.000 58.361 ******************************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: cl2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78616 2 Cl 1 S Cor( 2S) 1.99994 -10.20141 3 Cl 1 S Val( 3S) 1.94193 -0.94103 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 -7.28446 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 -100.78616 21 Cl 2 S Cor( 2S) 1.99994 -10.20141 22 Cl 2 S Val( 3S) 1.94193 -0.94103 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 -7.28446 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 0.2391 -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 -0.2391 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( 4.57%)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( 63.08%)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( 4.57%)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( 63.08%)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 -100.78616 3. CR ( 2)Cl 1 1.99994 -10.20138 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 -100.78616 8. CR ( 2)Cl 2 1.99994 -10.20138 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 0.53741 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53741 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 0.53741 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53741 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09218 ------------------------------- 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 --- 0.0017 0.0017 0.0037 9.8547 9.8547 520.4311 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 -- 520.4311 Red. masses -- 34.9689 Frc consts -- 5.5803 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 260.26336 260.26336 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) 0.33279 Rotational constant (GHZ): 6.934288 Zero-point vibrational energy 3112.9 (Joules/Mol) 0.74399 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.78 (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 0.319271D+10 9.504159 21.884134 Total V=0 0.112075D+11 10.049509 23.139850 Vib (Bot) 0.310032D+00 -0.508594 -1.171081 Vib (Bot) 1 0.310032D+00 -0.508594 -1.171081 Vib (V=0) 0.108832D+01 0.036756 0.084635 Vib (V=0) 1 0.108832D+01 0.036756 0.084635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447951D+03 2.651231 6.104684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000015327 2 17 0.000000000 0.000000000 -0.000015327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015327 RMS 0.000008849 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015327 RMS 0.000015327 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 0.17921 ITU= 0 Eigenvalues --- 0.17921 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.62D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85817 -0.00002 0.00000 -0.00009 -0.00009 3.85808 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-6.554262D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L5-039|Freq|RB3LYP|6-31G(d,p)|Cl2|MX3118|22 -Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||cl2 optimisation||0,1|Cl,0.,0.,-1.0208265499|Cl,0.,0.,1 .0208265499||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498789|RMSD =0.000e+000|RMSF=8.849e-006|ZeroPoint=0.0011856|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=10.7025834,0.,10.7025834,0.,0.,33.8607218|PG=D*H [C*(Cl1 .Cl1)]|NImag=0||0.00006426,0.,0.00006426,0.,0.,0.17921293,-0.00006426, 0.,0.,0.00006426,0.,-0.00006426,0.,0.,0.00006426,0.,0.,-0.17921293,0., 0.,0.17921293||0.,0.,-0.00001533,0.,0.,0.00001533|||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 04:21:49 2019.