Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3236. 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 23-Feb-2017 ****************************************** %chk=H:\1styearlab\caw116_cl2_optimisation_2nd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.04944 0.2322 0. Cl -1.24944 0.2322 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2 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 -0.049443 0.232198 0.000000 2 17 0 -1.249443 0.232198 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.600000 2 17 0 0.000000 0.000000 -0.600000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 20.0725855 20.0725855 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 127.4435110688 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= 4.94D-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) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -919.108921484 A.U. after 10 cycles NFock= 10 Conv=0.87D-09 -V/T= 1.9955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.57123-101.57122 -9.56609 -9.54751 -7.34882 Alpha occ. eigenvalues -- -7.30494 -7.29633 -7.29633 -7.29130 -7.29130 Alpha occ. eigenvalues -- -1.32254 -0.66239 -0.64849 -0.64849 -0.50627 Alpha occ. eigenvalues -- -0.19530 -0.19530 Alpha virt. eigenvalues -- 0.14828 0.17163 0.23152 0.23152 0.35124 Alpha virt. eigenvalues -- 0.50267 0.50267 0.50820 0.57750 0.57750 Alpha virt. eigenvalues -- 0.63191 0.63191 0.77431 0.97269 0.97269 Alpha virt. eigenvalues -- 1.03369 1.53275 1.53275 2.77601 4.16928 Alpha virt. eigenvalues -- 4.37108 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -101.57123-101.57122 -9.56609 -9.54751 -7.34882 1 1 Cl 1S 0.70426 0.70426 -0.20046 -0.20119 -0.00911 2 2S 0.01086 0.01081 0.71831 0.72390 0.03559 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 -0.00008 -0.00005 -0.02411 -0.01835 0.69375 6 3S -0.01486 -0.01509 0.05758 0.06243 -0.00311 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 -0.00063 0.00009 -0.00431 -0.01001 0.02594 10 4S 0.00139 0.00102 -0.00704 -0.02743 -0.00242 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 -0.00001 -0.00010 0.00185 0.00866 -0.00700 14 5XX 0.00534 0.00549 -0.01571 -0.01331 0.00553 15 5YY 0.00534 0.00549 -0.01571 -0.01331 0.00553 16 5ZZ 0.00587 0.00545 -0.00991 -0.00817 -0.00736 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 -0.70426 0.70426 -0.20046 0.20119 -0.00911 21 2S -0.01086 0.01081 0.71831 -0.72390 0.03559 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 -0.00008 0.00005 0.02411 -0.01835 -0.69375 25 3S 0.01486 -0.01509 0.05758 -0.06243 -0.00311 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 -0.00063 -0.00009 0.00431 -0.01001 -0.02594 29 4S -0.00139 0.00102 -0.00704 0.02743 -0.00242 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 -0.00001 0.00010 -0.00185 0.00866 0.00700 33 5XX -0.00534 0.00549 -0.01571 0.01331 0.00553 34 5YY -0.00534 0.00549 -0.01571 0.01331 0.00553 35 5ZZ -0.00587 0.00545 -0.00991 0.00817 -0.00736 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -7.30494 -7.29633 -7.29633 -7.29130 -7.29130 1 1 Cl 1S -0.00509 0.00000 0.00000 0.00000 0.00000 2 2S 0.01594 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.69987 0.70046 0.00000 4 2PY 0.00000 0.69987 0.00000 0.00000 0.70046 5 2PZ 0.70119 0.00000 0.00000 0.00000 0.00000 6 3S -0.01132 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02080 0.02356 0.00000 8 3PY 0.00000 0.02080 0.00000 0.00000 0.02356 9 3PZ 0.03557 0.00000 0.00000 0.00000 0.00000 10 4S -0.00200 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00519 -0.00788 0.00000 12 4PY 0.00000 -0.00519 0.00000 0.00000 -0.00788 13 4PZ -0.00428 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00239 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00239 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00782 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 -0.00220 -0.00357 0.00000 19 5YZ 0.00000 -0.00220 0.00000 0.00000 -0.00357 20 2 Cl 1S 0.00509 0.00000 0.00000 0.00000 0.00000 21 2S -0.01594 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.69987 -0.70046 0.00000 23 2PY 0.00000 0.69987 0.00000 0.00000 -0.70046 24 2PZ 0.70119 0.00000 0.00000 0.00000 0.00000 25 3S 0.01132 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.02080 -0.02356 0.00000 27 3PY 0.00000 0.02080 0.00000 0.00000 -0.02356 28 3PZ 0.03557 0.00000 0.00000 0.00000 0.00000 29 4S 0.00200 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 -0.00519 0.00788 0.00000 31 4PY 0.00000 -0.00519 0.00000 0.00000 0.00788 32 4PZ -0.00428 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00239 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00239 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00782 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 0.00220 -0.00357 0.00000 38 5YZ 0.00000 0.00220 0.00000 0.00000 -0.00357 11 12 13 14 15 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (SGG)--O Eigenvalues -- -1.32254 -0.66239 -0.64849 -0.64849 -0.50627 1 1 Cl 1S 0.06385 0.05611 0.00000 0.00000 0.01780 2 2S -0.30328 -0.25553 0.00000 0.00000 -0.07601 3 2PX 0.00000 0.00000 0.00000 -0.22069 0.00000 4 2PY 0.00000 0.00000 -0.22069 0.00000 0.00000 5 2PZ 0.16419 -0.09675 0.00000 0.00000 -0.23262 6 3S 0.47418 0.52703 0.00000 0.00000 0.18707 7 3PX 0.00000 0.00000 0.00000 0.52727 0.00000 8 3PY 0.00000 0.00000 0.52727 0.00000 0.00000 9 3PZ -0.26958 0.23010 0.00000 0.00000 0.52198 10 4S 0.05546 0.43296 0.00000 0.00000 0.27592 11 4PX 0.00000 0.00000 0.00000 0.10148 0.00000 12 4PY 0.00000 0.00000 0.10148 0.00000 0.00000 13 4PZ 0.02542 -0.01547 0.00000 0.00000 0.09151 14 5XX -0.04845 0.01034 0.00000 0.00000 0.04003 15 5YY -0.04845 0.01034 0.00000 0.00000 0.04003 16 5ZZ 0.07600 -0.04328 0.00000 0.00000 -0.07960 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.12567 0.00000 19 5YZ 0.00000 0.00000 -0.12567 0.00000 0.00000 20 2 Cl 1S 0.06385 -0.05611 0.00000 0.00000 0.01780 21 2S -0.30328 0.25553 0.00000 0.00000 -0.07601 22 2PX 0.00000 0.00000 0.00000 -0.22069 0.00000 23 2PY 0.00000 0.00000 -0.22069 0.00000 0.00000 24 2PZ -0.16419 -0.09675 0.00000 0.00000 0.23262 25 3S 0.47418 -0.52703 0.00000 0.00000 0.18707 26 3PX 0.00000 0.00000 0.00000 0.52727 0.00000 27 3PY 0.00000 0.00000 0.52727 0.00000 0.00000 28 3PZ 0.26958 0.23010 0.00000 0.00000 -0.52198 29 4S 0.05546 -0.43296 0.00000 0.00000 0.27592 30 4PX 0.00000 0.00000 0.00000 0.10148 0.00000 31 4PY 0.00000 0.00000 0.10148 0.00000 0.00000 32 4PZ -0.02542 -0.01547 0.00000 0.00000 -0.09151 33 5XX -0.04845 -0.01034 0.00000 0.00000 0.04003 34 5YY -0.04845 -0.01034 0.00000 0.00000 0.04003 35 5ZZ 0.07600 0.04328 0.00000 0.00000 -0.07960 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.12567 0.00000 38 5YZ 0.00000 0.00000 0.12567 0.00000 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.19530 -0.19530 0.14828 0.17163 0.23152 1 1 Cl 1S 0.00000 0.00000 0.02918 0.02827 0.00000 2 2S 0.00000 0.00000 -0.02360 -0.14108 0.00000 3 2PX -0.20707 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.20707 0.00000 0.00000 0.11350 5 2PZ 0.00000 0.00000 0.04239 0.04693 0.00000 6 3S 0.00000 0.00000 0.62596 0.28429 0.00000 7 3PX 0.57480 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.57480 0.00000 0.00000 -0.45400 9 3PZ 0.00000 0.00000 -0.12907 -0.10291 0.00000 10 4S 0.00000 0.00000 -0.43569 4.82047 0.00000 11 4PX 0.54663 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.54663 0.00000 0.00000 0.62944 13 4PZ 0.00000 0.00000 0.76768 -2.75949 0.00000 14 5XX 0.00000 0.00000 -0.08094 0.06593 0.00000 15 5YY 0.00000 0.00000 -0.08094 0.06593 0.00000 16 5ZZ 0.00000 0.00000 0.24135 -0.17584 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.06110 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.06110 0.00000 0.00000 0.28681 20 2 Cl 1S 0.00000 0.00000 0.02918 -0.02827 0.00000 21 2S 0.00000 0.00000 -0.02360 0.14108 0.00000 22 2PX 0.20707 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.20707 0.00000 0.00000 0.11350 24 2PZ 0.00000 0.00000 -0.04239 0.04693 0.00000 25 3S 0.00000 0.00000 0.62596 -0.28429 0.00000 26 3PX -0.57480 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.57480 0.00000 0.00000 -0.45400 28 3PZ 0.00000 0.00000 0.12907 -0.10291 0.00000 29 4S 0.00000 0.00000 -0.43569 -4.82047 0.00000 30 4PX -0.54663 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.54663 0.00000 0.00000 0.62944 32 4PZ 0.00000 0.00000 -0.76768 -2.75949 0.00000 33 5XX 0.00000 0.00000 -0.08094 -0.06593 0.00000 34 5YY 0.00000 0.00000 -0.08094 -0.06593 0.00000 35 5ZZ 0.00000 0.00000 0.24135 0.17584 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.06110 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.06110 0.00000 0.00000 -0.28681 21 22 23 24 25 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.23152 0.35124 0.50267 0.50267 0.50820 1 1 Cl 1S 0.00000 -0.03749 0.00000 0.00000 -0.02677 2 2S 0.00000 0.05494 0.00000 0.00000 -0.02426 3 2PX 0.11350 0.00000 0.22302 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.22302 0.00000 5 2PZ 0.00000 0.14353 0.00000 0.00000 0.18688 6 3S 0.00000 -0.73187 0.00000 0.00000 -0.70985 7 3PX -0.45400 0.00000 -0.89094 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.89094 0.00000 9 3PZ 0.00000 -0.51012 0.00000 0.00000 -0.67279 10 4S 0.00000 0.93514 0.00000 0.00000 3.87504 11 4PX 0.62944 0.00000 1.47318 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.47318 0.00000 13 4PZ 0.00000 0.69818 0.00000 0.00000 -0.98228 14 5XX 0.00000 -0.07483 0.00000 0.00000 0.05842 15 5YY 0.00000 -0.07483 0.00000 0.00000 0.05842 16 5ZZ 0.00000 -0.01304 0.00000 0.00000 -0.31422 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.28681 0.00000 -0.02228 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.02228 0.00000 20 2 Cl 1S 0.00000 -0.03749 0.00000 0.00000 0.02677 21 2S 0.00000 0.05494 0.00000 0.00000 0.02426 22 2PX 0.11350 0.00000 -0.22302 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.22302 0.00000 24 2PZ 0.00000 -0.14353 0.00000 0.00000 0.18688 25 3S 0.00000 -0.73187 0.00000 0.00000 0.70985 26 3PX -0.45400 0.00000 0.89094 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.89094 0.00000 28 3PZ 0.00000 0.51012 0.00000 0.00000 -0.67279 29 4S 0.00000 0.93514 0.00000 0.00000 -3.87504 30 4PX 0.62944 0.00000 -1.47318 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -1.47318 0.00000 32 4PZ 0.00000 -0.69818 0.00000 0.00000 -0.98228 33 5XX 0.00000 -0.07483 0.00000 0.00000 -0.05842 34 5YY 0.00000 -0.07483 0.00000 0.00000 -0.05842 35 5ZZ 0.00000 -0.01304 0.00000 0.00000 0.31422 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.28681 0.00000 -0.02228 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.02228 0.00000 26 27 28 29 30 (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 0.57750 0.57750 0.63191 0.63191 0.77431 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.04956 2 2S 0.00000 0.00000 0.00000 0.00000 0.00560 3 2PX 0.00000 0.00000 0.00000 -0.15072 0.00000 4 2PY 0.00000 0.00000 -0.15072 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13703 6 3S 0.00000 0.00000 0.00000 0.00000 -1.20654 7 3PX 0.00000 0.00000 0.00000 0.61005 0.00000 8 3PY 0.00000 0.00000 0.61005 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.47972 10 4S 0.00000 0.00000 0.00000 0.00000 8.75295 11 4PX 0.00000 0.00000 0.00000 -0.38757 0.00000 12 4PY 0.00000 0.00000 -0.38757 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -3.86108 14 5XX 0.00000 0.57219 0.00000 0.00000 -0.24578 15 5YY 0.00000 -0.57219 0.00000 0.00000 -0.24578 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.28760 17 5XY 0.66071 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.52676 0.00000 19 5YZ 0.00000 0.00000 0.52676 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.04956 21 2S 0.00000 0.00000 0.00000 0.00000 -0.00560 22 2PX 0.00000 0.00000 0.00000 -0.15072 0.00000 23 2PY 0.00000 0.00000 -0.15072 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13703 25 3S 0.00000 0.00000 0.00000 0.00000 1.20654 26 3PX 0.00000 0.00000 0.00000 0.61005 0.00000 27 3PY 0.00000 0.00000 0.61005 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.47972 29 4S 0.00000 0.00000 0.00000 0.00000 -8.75295 30 4PX 0.00000 0.00000 0.00000 -0.38757 0.00000 31 4PY 0.00000 0.00000 -0.38757 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -3.86108 33 5XX 0.00000 0.57219 0.00000 0.00000 0.24578 34 5YY 0.00000 -0.57219 0.00000 0.00000 0.24578 35 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.28760 36 5XY 0.66071 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 -0.52676 0.00000 38 5YZ 0.00000 0.00000 -0.52676 0.00000 0.00000 31 32 33 34 35 (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.97269 0.97269 1.03369 1.53275 1.53275 1 1 Cl 1S 0.00000 0.00000 0.01190 0.00000 0.00000 2 2S 0.00000 0.00000 0.07965 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.09046 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.09046 5 2PZ 0.00000 0.00000 0.02463 0.00000 0.00000 6 3S 0.00000 0.00000 0.54325 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.45180 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.45180 9 3PZ 0.00000 0.00000 -0.37497 0.00000 0.00000 10 4S 0.00000 0.00000 -0.33766 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.19813 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.19813 13 4PZ 0.00000 0.00000 0.72776 0.00000 0.00000 14 5XX 0.00000 0.66242 0.41801 0.00000 0.00000 15 5YY 0.00000 -0.66242 0.41801 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.66185 0.00000 0.00000 17 5XY 0.76489 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 1.05923 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 1.05923 20 2 Cl 1S 0.00000 0.00000 0.01190 0.00000 0.00000 21 2S 0.00000 0.00000 0.07965 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.09046 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.09046 24 2PZ 0.00000 0.00000 -0.02463 0.00000 0.00000 25 3S 0.00000 0.00000 0.54325 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.45180 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.45180 28 3PZ 0.00000 0.00000 0.37497 0.00000 0.00000 29 4S 0.00000 0.00000 -0.33766 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.19813 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.19813 32 4PZ 0.00000 0.00000 -0.72776 0.00000 0.00000 33 5XX 0.00000 -0.66242 0.41801 0.00000 0.00000 34 5YY 0.00000 0.66242 0.41801 0.00000 0.00000 35 5ZZ 0.00000 0.00000 -0.66185 0.00000 0.00000 36 5XY -0.76489 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 1.05923 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 1.05923 36 37 38 (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.77601 4.16928 4.37108 1 1 Cl 1S -0.06759 0.12216 0.09975 2 2S -0.02790 -0.56186 -0.68997 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ -0.34055 -0.03482 -0.14516 6 3S -2.21887 4.05056 3.02285 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 2.79700 -0.05280 1.52882 10 4S -1.55277 0.00364 1.34798 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 13 4PZ 0.48853 0.00577 -0.65899 14 5XX 0.76708 -1.75325 -1.61209 15 5YY 0.76708 -1.75325 -1.61209 16 5ZZ -1.56926 -1.80941 -2.67259 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 0.06759 0.12216 -0.09975 21 2S 0.02790 -0.56186 0.68997 22 2PX 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 24 2PZ -0.34055 0.03482 -0.14516 25 3S 2.21887 4.05056 -3.02285 26 3PX 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 28 3PZ 2.79700 0.05280 1.52882 29 4S 1.55277 0.00364 -1.34798 30 4PX 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 32 4PZ 0.48853 -0.00577 -0.65899 33 5XX -0.76708 -1.75325 1.61209 34 5YY -0.76708 -1.75325 1.61209 35 5ZZ 1.56926 -1.80941 2.67259 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 2.16055 2 2S -0.61966 2.40962 3 2PX 0.00000 0.00000 2.14409 4 2PY 0.00000 0.00000 0.00000 2.14409 5 2PZ -0.00107 -0.00425 0.00000 0.00000 2.12862 6 3S 0.03613 -0.41352 0.00000 0.00000 -0.05856 7 3PX 0.00000 0.00000 -0.40866 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.40866 0.00000 9 3PZ 0.01415 -0.05116 0.00000 0.00000 -0.28946 10 4S 0.08282 -0.34688 0.00000 0.00000 -0.19875 11 4PX 0.00000 0.00000 -0.28948 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.28948 0.00000 13 4PZ 0.00056 -0.00686 0.00000 0.00000 -0.04735 14 5XX 0.02318 -0.02310 0.00000 0.00000 -0.02428 15 5YY 0.02318 -0.02310 0.00000 0.00000 -0.02428 16 5ZZ 0.02544 -0.03847 0.00000 0.00000 0.04997 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.02208 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02208 0.00000 20 2 Cl 1S 0.00202 -0.01000 0.00000 0.00000 0.02037 21 2S -0.01000 0.05082 0.00000 0.00000 -0.09471 22 2PX 0.00000 0.00000 0.01000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.01000 0.00000 24 2PZ -0.02037 0.09471 0.00000 0.00000 -0.12318 25 3S 0.00973 -0.05424 0.00000 0.00000 0.18173 26 3PX 0.00000 0.00000 0.00143 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00143 0.00000 28 3PZ 0.04306 -0.21079 0.00000 0.00000 0.30090 29 4S -0.04040 0.17517 0.00000 0.00000 -0.02761 30 4PX 0.00000 0.00000 0.18537 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.18537 0.00000 32 4PZ -0.01093 0.04748 0.00000 0.00000 0.04070 33 5XX -0.00485 0.02561 0.00000 0.00000 -0.02795 34 5YY -0.00485 0.02561 0.00000 0.00000 -0.02795 35 5ZZ 0.01187 -0.05882 0.00000 0.00000 0.05454 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.08270 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.08270 0.00000 6 7 8 9 10 6 3S 1.09081 7 3PX 0.00000 1.21880 8 3PY 0.00000 0.00000 1.21880 9 3PZ 0.17948 0.00000 0.00000 0.80027 10 4S 0.60795 0.00000 0.00000 0.45773 0.53495 11 4PX 0.00000 0.73484 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.73484 0.00000 0.00000 13 4PZ 0.04348 0.00000 0.00000 0.07385 0.03947 14 5XX -0.02396 0.00000 0.00000 0.07353 0.02661 15 5YY -0.02396 0.00000 0.00000 0.07353 0.02661 16 5ZZ -0.00561 0.00000 0.00000 -0.14468 -0.07229 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.06254 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.06254 0.00000 0.00000 20 2 Cl 1S 0.00973 0.00000 0.00000 -0.04306 -0.04040 21 2S -0.05424 0.00000 0.00000 0.21079 0.17517 22 2PX 0.00000 0.00143 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00143 0.00000 0.00000 24 2PZ -0.18173 0.00000 0.00000 0.30090 0.02761 25 3S -0.03723 0.00000 0.00000 -0.30152 -0.29794 26 3PX 0.00000 -0.10503 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.10503 0.00000 0.00000 28 3PZ 0.30152 0.00000 0.00000 -0.58303 -0.05843 29 4S -0.29794 0.00000 0.00000 0.05843 -0.21790 30 4PX 0.00000 -0.52124 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.52124 0.00000 0.00000 32 4PZ -0.07374 0.00000 0.00000 -0.08904 -0.06718 33 5XX -0.04200 0.00000 0.00000 0.06316 0.00724 34 5YY -0.04200 0.00000 0.00000 0.06316 0.00724 35 5ZZ 0.08767 0.00000 0.00000 -0.10405 0.00167 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.20269 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.20269 0.00000 0.00000 11 12 13 14 15 11 4PX 0.61839 12 4PY 0.00000 0.61839 13 4PZ 0.00000 0.00000 0.01881 14 5XX 0.00000 0.00000 0.00416 0.00915 15 5YY 0.00000 0.00000 0.00416 0.00915 0.00915 16 5ZZ 0.00000 0.00000 -0.00937 -0.01410 -0.01410 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.04137 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.04137 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01093 -0.00485 -0.00485 21 2S 0.00000 0.00000 -0.04748 0.02561 0.02561 22 2PX 0.18537 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.18537 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.04070 0.02795 0.02795 25 3S 0.00000 0.00000 0.07374 -0.04200 -0.04200 26 3PX -0.52124 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.52124 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.08904 -0.06316 -0.06316 29 4S 0.00000 0.00000 0.06718 0.00724 0.00724 30 4PX -0.57709 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.57709 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.01748 -0.00530 -0.00530 33 5XX 0.00000 0.00000 0.00530 0.00788 0.00788 34 5YY 0.00000 0.00000 0.00530 0.00788 0.00788 35 5ZZ 0.00000 0.00000 -0.01190 -0.01280 -0.01280 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.09234 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.09234 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.02866 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.03909 19 5YZ 0.00000 0.00000 0.00000 0.03909 20 2 Cl 1S 0.01187 0.00000 0.00000 0.00000 2.16055 21 2S -0.05882 0.00000 0.00000 0.00000 -0.61966 22 2PX 0.00000 0.00000 0.08270 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.08270 0.00000 24 2PZ -0.05454 0.00000 0.00000 0.00000 0.00107 25 3S 0.08767 0.00000 0.00000 0.00000 0.03613 26 3PX 0.00000 0.00000 -0.20269 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.20269 0.00000 28 3PZ 0.10405 0.00000 0.00000 0.00000 -0.01415 29 4S 0.00167 0.00000 0.00000 0.00000 0.08282 30 4PX 0.00000 0.00000 -0.09234 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.09234 0.00000 32 4PZ 0.01190 0.00000 0.00000 0.00000 -0.00056 33 5XX -0.01280 0.00000 0.00000 0.00000 0.02318 34 5YY -0.01280 0.00000 0.00000 0.00000 0.02318 35 5ZZ 0.02052 0.00000 0.00000 0.00000 0.02544 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.02410 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.02410 0.00000 21 22 23 24 25 21 2S 2.40962 22 2PX 0.00000 2.14409 23 2PY 0.00000 0.00000 2.14409 24 2PZ 0.00425 0.00000 0.00000 2.12862 25 3S -0.41352 0.00000 0.00000 0.05856 1.09081 26 3PX 0.00000 -0.40866 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.40866 0.00000 0.00000 28 3PZ 0.05116 0.00000 0.00000 -0.28946 -0.17948 29 4S -0.34688 0.00000 0.00000 0.19875 0.60795 30 4PX 0.00000 -0.28948 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.28948 0.00000 0.00000 32 4PZ 0.00686 0.00000 0.00000 -0.04735 -0.04348 33 5XX -0.02310 0.00000 0.00000 0.02428 -0.02396 34 5YY -0.02310 0.00000 0.00000 0.02428 -0.02396 35 5ZZ -0.03847 0.00000 0.00000 -0.04997 -0.00561 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.02208 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.02208 0.00000 0.00000 26 27 28 29 30 26 3PX 1.21880 27 3PY 0.00000 1.21880 28 3PZ 0.00000 0.00000 0.80027 29 4S 0.00000 0.00000 -0.45773 0.53495 30 4PX 0.73484 0.00000 0.00000 0.00000 0.61839 31 4PY 0.00000 0.73484 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.07385 -0.03947 0.00000 33 5XX 0.00000 0.00000 -0.07353 0.02661 0.00000 34 5YY 0.00000 0.00000 -0.07353 0.02661 0.00000 35 5ZZ 0.00000 0.00000 0.14468 -0.07229 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.06254 0.00000 0.00000 0.00000 -0.04137 38 5YZ 0.00000 0.06254 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.61839 32 4PZ 0.00000 0.01881 33 5XX 0.00000 -0.00416 0.00915 34 5YY 0.00000 -0.00416 0.00915 0.00915 35 5ZZ 0.00000 0.00937 -0.01410 -0.01410 0.02866 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 -0.04137 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.03909 38 5YZ 0.00000 0.00000 0.03909 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16055 2 2S -0.16557 2.40962 3 2PX 0.00000 0.00000 2.14409 4 2PY 0.00000 0.00000 0.00000 2.14409 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.12862 6 3S 0.00040 -0.13887 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.13299 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.13299 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09420 10 4S 0.00282 -0.08868 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.02067 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.02067 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00338 14 5XX 0.00006 -0.00354 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00354 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00590 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 0.00004 0.00000 0.00000 0.00016 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 0.00016 0.00000 0.00000 0.00038 25 3S 0.00009 -0.00441 0.00000 0.00000 -0.00957 26 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 28 3PZ 0.00087 -0.03341 0.00000 0.00000 -0.02580 29 4S -0.00066 0.02225 0.00000 0.00000 0.00084 30 4PX 0.00000 0.00000 0.00656 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00656 0.00000 32 4PZ -0.00031 0.00985 0.00000 0.00000 -0.00058 33 5XX 0.00000 0.00019 0.00000 0.00000 0.00020 34 5YY 0.00000 0.00019 0.00000 0.00000 0.00020 35 5ZZ 0.00027 -0.01079 0.00000 0.00000 -0.00735 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00428 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00428 0.00000 6 7 8 9 10 6 3S 1.09081 7 3PX 0.00000 1.21880 8 3PY 0.00000 0.00000 1.21880 9 3PZ 0.00000 0.00000 0.00000 0.80027 10 4S 0.50209 0.00000 0.00000 0.00000 0.53495 11 4PX 0.00000 0.45878 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.45878 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04610 0.00000 14 5XX -0.01740 0.00000 0.00000 0.00000 0.01620 15 5YY -0.01740 0.00000 0.00000 0.00000 0.01620 16 5ZZ -0.00407 0.00000 0.00000 0.00000 -0.04400 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 0.00009 0.00000 0.00000 0.00087 -0.00066 21 2S -0.00441 0.00000 0.00000 -0.03341 0.02225 22 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 24 2PZ -0.00957 0.00000 0.00000 -0.02580 0.00084 25 3S -0.01352 0.00000 0.00000 0.13514 -0.14336 26 3PX 0.00000 -0.02786 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.02786 0.00000 0.00000 28 3PZ 0.13514 0.00000 0.00000 0.23302 -0.01778 29 4S -0.14336 0.00000 0.00000 -0.01778 -0.15099 30 4PX 0.00000 -0.18522 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.18522 0.00000 0.00000 32 4PZ -0.04481 0.00000 0.00000 0.00398 -0.03987 33 5XX -0.00779 0.00000 0.00000 -0.01708 0.00238 34 5YY -0.00779 0.00000 0.00000 -0.01708 0.00238 35 5ZZ 0.03908 0.00000 0.00000 0.05011 0.00068 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.06209 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.06209 0.00000 0.00000 11 12 13 14 15 11 4PX 0.61839 12 4PY 0.00000 0.61839 13 4PZ 0.00000 0.00000 0.01881 14 5XX 0.00000 0.00000 0.00000 0.00915 15 5YY 0.00000 0.00000 0.00000 0.00305 0.00915 16 5ZZ 0.00000 0.00000 0.00000 -0.00470 -0.00470 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 -0.00031 0.00000 0.00000 21 2S 0.00000 0.00000 0.00985 0.00019 0.00019 22 2PX 0.00656 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00656 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00058 0.00020 0.00020 25 3S 0.00000 0.00000 -0.04481 -0.00779 -0.00779 26 3PX -0.18522 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.18522 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00398 -0.01708 -0.01708 29 4S 0.00000 0.00000 -0.03987 0.00238 0.00238 30 4PX -0.39989 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.39989 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.00323 -0.00251 -0.00251 33 5XX 0.00000 0.00000 -0.00251 0.00115 0.00038 34 5YY 0.00000 0.00000 -0.00251 0.00038 0.00115 35 5ZZ 0.00000 0.00000 0.00481 -0.00301 -0.00301 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01439 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01439 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.02866 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.03909 19 5YZ 0.00000 0.00000 0.00000 0.03909 20 2 Cl 1S 0.00027 0.00000 0.00000 0.00000 2.16055 21 2S -0.01079 0.00000 0.00000 0.00000 -0.16557 22 2PX 0.00000 0.00000 -0.00428 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00428 0.00000 24 2PZ -0.00735 0.00000 0.00000 0.00000 0.00000 25 3S 0.03908 0.00000 0.00000 0.00000 0.00040 26 3PX 0.00000 0.00000 0.06209 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.06209 0.00000 28 3PZ 0.05011 0.00000 0.00000 0.00000 0.00000 29 4S 0.00068 0.00000 0.00000 0.00000 0.00282 30 4PX 0.00000 0.00000 0.01439 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.01439 0.00000 32 4PZ 0.00481 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00301 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00301 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.01010 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 0.01001 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.01001 0.00000 21 22 23 24 25 21 2S 2.40962 22 2PX 0.00000 2.14409 23 2PY 0.00000 0.00000 2.14409 24 2PZ 0.00000 0.00000 0.00000 2.12862 25 3S -0.13887 0.00000 0.00000 0.00000 1.09081 26 3PX 0.00000 -0.13299 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.13299 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.09420 0.00000 29 4S -0.08868 0.00000 0.00000 0.00000 0.50209 30 4PX 0.00000 -0.02067 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.02067 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00338 0.00000 33 5XX -0.00354 0.00000 0.00000 0.00000 -0.01740 34 5YY -0.00354 0.00000 0.00000 0.00000 -0.01740 35 5ZZ -0.00590 0.00000 0.00000 0.00000 -0.00407 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 1.21880 27 3PY 0.00000 1.21880 28 3PZ 0.00000 0.00000 0.80027 29 4S 0.00000 0.00000 0.00000 0.53495 30 4PX 0.45878 0.00000 0.00000 0.00000 0.61839 31 4PY 0.00000 0.45878 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.04610 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.01620 0.00000 34 5YY 0.00000 0.00000 0.00000 0.01620 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.04400 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 0.61839 32 4PZ 0.00000 0.01881 33 5XX 0.00000 0.00000 0.00915 34 5YY 0.00000 0.00000 0.00305 0.00915 35 5ZZ 0.00000 0.00000 -0.00470 -0.00470 0.02866 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 0.03909 38 5YZ 0.00000 0.00000 0.03909 Gross orbital populations: 1 1 1 Cl 1S 1.99864 2 2S 1.98759 3 2PX 1.99274 4 2PY 1.99274 5 2PZ 1.98951 6 3S 1.35862 7 3PX 1.39363 8 3PY 1.39363 9 3PZ 1.06414 10 4S 0.61543 11 4PX 0.49233 12 4PY 0.49233 13 4PZ -0.01364 14 5XX -0.02327 15 5YY -0.02327 16 5ZZ 0.04624 17 5XY 0.00000 18 5XZ 0.12129 19 5YZ 0.12129 20 2 Cl 1S 1.99864 21 2S 1.98759 22 2PX 1.99274 23 2PY 1.99274 24 2PZ 1.98951 25 3S 1.35862 26 3PX 1.39363 27 3PY 1.39363 28 3PZ 1.06414 29 4S 0.61543 30 4PX 0.49233 31 4PY 0.49233 32 4PZ -0.01364 33 5XX -0.02327 34 5YY -0.02327 35 5ZZ 0.04624 36 5XY 0.00000 37 5XZ 0.12129 38 5YZ 0.12129 Condensed to atoms (all electrons): 1 2 1 Cl 18.434001 -1.434001 2 Cl -1.434001 18.434001 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): = 97.4439 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= -23.3323 YY= -23.3323 ZZ= -25.6095 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7591 YY= 0.7591 ZZ= -1.5182 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= -23.6018 YYYY= -23.6018 ZZZZ= -77.1116 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8673 XXZZ= -19.6461 YYZZ= -19.6461 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.274435110688D+02 E-N=-2.443184607113D+03 KE= 9.233022391140D+02 Symmetry AG KE= 3.729844084404D+02 Symmetry B1G KE= 5.883291903597D-34 Symmetry B2G KE= 4.619180989823D+01 Symmetry B3G KE= 4.619180989823D+01 Symmetry AU KE= 1.672125781140D-33 Symmetry B1U KE= 3.648769908267D+02 Symmetry B2U KE= 4.652861002519D+01 Symmetry B3U KE= 4.652861002519D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.571228 136.896618 2 (SGG)--O -101.571216 136.898685 3 (SGG)--O -9.566089 21.351052 4 (SGU)--O -9.547506 21.575703 5 (SGG)--O -7.348820 20.198103 6 (SGU)--O -7.304944 20.638810 7 (PIU)--O -7.296331 20.499100 8 (PIU)--O -7.296331 20.499100 9 (PIG)--O -7.291300 20.545202 10 (PIG)--O -7.291300 20.545202 11 (SGG)--O -1.322536 4.854648 12 (SGU)--O -0.662388 3.327364 13 (PIU)--O -0.648487 2.765205 14 (PIU)--O -0.648487 2.765205 15 (SGG)--O -0.506269 3.189717 16 (PIG)--O -0.195305 2.550703 17 (PIG)--O -0.195305 2.550703 18 (SGG)--V 0.148285 1.447015 19 (SGU)--V 0.171627 1.457106 20 (PIU)--V 0.231525 1.562096 21 (PIU)--V 0.231525 1.562096 22 (SGG)--V 0.351239 2.372356 23 (PIG)--V 0.502672 2.976999 24 (PIG)--V 0.502672 2.976999 25 (SGU)--V 0.508200 2.908594 26 (DLTG)--V 0.577502 2.441423 27 (DLTG)--V 0.577502 2.441423 28 (PIU)--V 0.631909 3.079157 29 (PIU)--V 0.631909 3.079157 30 (SGU)--V 0.774307 3.414858 31 (DLTU)--V 0.972691 2.871036 32 (DLTU)--V 0.972691 2.871036 33 (SGG)--V 1.033693 2.885961 34 (PIG)--V 1.532753 3.878915 35 (PIG)--V 1.532753 3.878915 36 (SGU)--V 2.776005 10.054625 37 (SGG)--V 4.169283 15.131188 38 (SGU)--V 4.371076 14.464366 Total kinetic energy from orbitals= 9.233022391140D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.82704 2 Cl 1 S Cor( 2S) 1.99865 -10.60271 3 Cl 1 S Val( 3S) 1.63324 -1.20635 4 Cl 1 S Ryd( 4S) 0.03544 0.47611 5 Cl 1 S Ryd( 5S) 0.00002 4.19760 6 Cl 1 px Cor( 2p) 1.99965 -7.26669 7 Cl 1 px Val( 3p) 1.91090 -0.40793 8 Cl 1 px Ryd( 4p) 0.04143 0.41386 9 Cl 1 py Cor( 2p) 1.99965 -7.26669 10 Cl 1 py Val( 3p) 1.91090 -0.40793 11 Cl 1 py Ryd( 4p) 0.04143 0.41386 12 Cl 1 pz Cor( 2p) 1.99898 -7.28206 13 Cl 1 pz Val( 3p) 1.27251 -0.46002 14 Cl 1 pz Ryd( 4p) 0.02240 0.49823 15 Cl 1 dxy Ryd( 3d) 0.00000 0.77510 16 Cl 1 dxz Ryd( 3d) 0.04801 0.99448 17 Cl 1 dyz Ryd( 3d) 0.04801 0.99448 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.77510 19 Cl 1 dz2 Ryd( 3d) 0.03876 1.65760 20 Cl 2 S Cor( 1S) 2.00000 -99.82704 21 Cl 2 S Cor( 2S) 1.99865 -10.60271 22 Cl 2 S Val( 3S) 1.63324 -1.20635 23 Cl 2 S Ryd( 4S) 0.03544 0.47611 24 Cl 2 S Ryd( 5S) 0.00002 4.19760 25 Cl 2 px Cor( 2p) 1.99965 -7.26669 26 Cl 2 px Val( 3p) 1.91090 -0.40793 27 Cl 2 px Ryd( 4p) 0.04143 0.41386 28 Cl 2 py Cor( 2p) 1.99965 -7.26669 29 Cl 2 py Val( 3p) 1.91090 -0.40793 30 Cl 2 py Ryd( 4p) 0.04143 0.41386 31 Cl 2 pz Cor( 2p) 1.99898 -7.28206 32 Cl 2 pz Val( 3p) 1.27251 -0.46002 33 Cl 2 pz Ryd( 4p) 0.02240 0.49823 34 Cl 2 dxy Ryd( 3d) 0.00000 0.77510 35 Cl 2 dxz Ryd( 3d) 0.04801 0.99448 36 Cl 2 dyz Ryd( 3d) 0.04801 0.99448 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.77510 38 Cl 2 dz2 Ryd( 3d) 0.03876 1.65760 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 9.99694 6.72755 0.27551 17.00000 Cl 2 0.00000 9.99694 6.72755 0.27551 17.00000 ======================================================================= * Total * 0.00000 19.99389 13.45509 0.55102 34.00000 Natural Population -------------------------------------------------------- Core 19.99389 ( 99.9694% of 20) Valence 13.45509 ( 96.1078% of 14) Natural Minimal Basis 33.44898 ( 98.3794% of 34) Natural Rydberg Basis 0.55102 ( 1.6206% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.63)3p( 5.09)4S( 0.04)3d( 0.13)4p( 0.11) Cl 2 [core]3S( 1.63)3p( 5.09)4S( 0.04)3d( 0.13)4p( 0.11) 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 33.67791 0.32209 10 1 0 6 0 0 0.62 2(2) 1.90 33.67791 0.32209 10 1 0 6 0 0 0.62 3(1) 1.80 33.67791 0.32209 10 1 0 6 0 0 0.62 4(2) 1.80 33.67791 0.32209 10 1 0 6 0 0 0.62 5(1) 1.70 33.67791 0.32209 10 1 0 6 0 0 0.62 6(2) 1.70 33.67791 0.32209 10 1 0 6 0 0 0.62 7(1) 1.60 33.67791 0.32209 10 1 0 6 0 0 0.62 8(2) 1.60 33.67791 0.32209 10 1 0 6 0 0 0.62 9(1) 1.50 33.67791 0.32209 10 1 0 6 0 0 0.62 10(2) 1.50 33.67791 0.32209 10 1 0 6 0 0 0.62 11(1) 1.90 33.67791 0.32209 10 1 0 6 0 0 0.62 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cl 1 2 low occupancy (<1.9990e) core orbitals found on Cl 2 -------------------------------------------------------- Core 19.99383 ( 99.969% of 20) Valence Lewis 13.68408 ( 97.743% of 14) ================== ============================ Total Lewis 33.67791 ( 99.053% of 34) ----------------------------------------------------- Valence non-Lewis 0.00085 ( 0.003% of 34) Rydberg non-Lewis 0.32124 ( 0.945% of 34) ================== ============================ Total non-Lewis 0.32209 ( 0.947% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 36.99%)p 1.62( 59.93%)d 0.08( 3.08%) 0.0000 0.0000 -0.5874 0.1576 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7621 -0.1360 0.0000 0.0000 0.0000 0.0000 -0.1754 ( 50.00%) 0.7071*Cl 2 s( 36.99%)p 1.62( 59.93%)d 0.08( 3.08%) 0.0000 0.0000 -0.5874 0.1576 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7621 0.1360 0.0000 0.0000 0.0000 0.0000 -0.1754 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. (1.99865) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99964) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 5. (1.99964) 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 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 6. (1.99898) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 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. (1.99865) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99964) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 10. (1.99964) 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 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 11. (1.99898) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99387) LP ( 1)Cl 1 s( 64.93%)p 0.54( 34.81%)d 0.00( 0.26%) 0.0000 -0.0006 0.8037 0.0575 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.5886 -0.0406 0.0000 0.0000 0.0000 0.0000 -0.0510 13. (1.92409) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.9966 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0733 0.0000 0.0000 0.0000 14. (1.92409) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.9966 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0733 0.0000 0.0000 15. (1.99387) LP ( 1)Cl 2 s( 64.93%)p 0.54( 34.81%)d 0.00( 0.26%) 0.0000 -0.0006 0.8037 0.0575 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.5886 0.0406 0.0000 0.0000 0.0000 0.0000 -0.0510 16. (1.92409) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.9966 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0733 0.0000 0.0000 0.0000 17. (1.92409) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.9966 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0733 0.0000 0.0000 18. (0.07623) RY*( 1)Cl 1 s( 0.00%)p 1.00( 50.61%)d 0.98( 49.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 0.7110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7028 0.0000 0.0000 0.0000 19. (0.07623) RY*( 2)Cl 1 s( 0.00%)p 1.00( 50.61%)d 0.98( 49.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 0.7110 0.0000 0.0000 0.0000 0.0000 0.0000 0.7028 0.0000 0.0000 20. (0.00775) RY*( 3)Cl 1 s( 51.55%)p 0.25( 12.91%)d 0.69( 35.54%) 0.0000 0.0000 0.0891 0.7115 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2599 -0.2481 0.0000 0.0000 0.0000 0.0000 -0.5961 21. (0.00028) RY*( 4)Cl 1 s( 38.09%)p 1.14( 43.48%)d 0.48( 18.43%) 0.0000 0.0000 -0.0312 0.6129 0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0652 0.6561 0.0000 0.0000 0.0000 0.0000 0.4293 22. (0.00004) RY*( 5)Cl 1 s( 0.00%)p 1.00( 49.93%)d 1.00( 50.07%) 23. (0.00004) RY*( 6)Cl 1 s( 0.00%)p 1.00( 49.93%)d 1.00( 50.07%) 24. (0.00004) RY*( 7)Cl 1 s( 17.21%)p 2.52( 43.41%)d 2.29( 39.39%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 91.23%)p 0.06( 5.46%)d 0.04( 3.30%) 28. (0.07623) RY*( 1)Cl 2 s( 0.00%)p 1.00( 50.61%)d 0.98( 49.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 0.7110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7028 0.0000 0.0000 0.0000 29. (0.07623) RY*( 2)Cl 2 s( 0.00%)p 1.00( 50.61%)d 0.98( 49.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 0.7110 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7028 0.0000 0.0000 30. (0.00775) RY*( 3)Cl 2 s( 51.55%)p 0.25( 12.91%)d 0.69( 35.54%) 0.0000 0.0000 0.0891 0.7115 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2599 0.2481 0.0000 0.0000 0.0000 0.0000 -0.5961 31. (0.00028) RY*( 4)Cl 2 s( 38.09%)p 1.14( 43.48%)d 0.48( 18.43%) 0.0000 0.0000 -0.0312 0.6129 0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0652 -0.6561 0.0000 0.0000 0.0000 0.0000 0.4293 32. (0.00004) RY*( 5)Cl 2 s( 0.00%)p 1.00( 49.93%)d 1.00( 50.07%) 33. (0.00004) RY*( 6)Cl 2 s( 0.00%)p 1.00( 49.93%)d 1.00( 50.07%) 34. (0.00004) RY*( 7)Cl 2 s( 17.21%)p 2.52( 43.41%)d 2.29( 39.39%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 91.23%)p 0.06( 5.46%)d 0.04( 3.30%) 38. (0.00085) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 36.99%)p 1.62( 59.93%)d 0.08( 3.08%) 0.0000 0.0000 -0.5874 0.1576 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7621 -0.1360 0.0000 0.0000 0.0000 0.0000 -0.1754 ( 50.00%) -0.7071*Cl 2 s( 36.99%)p 1.62( 59.93%)d 0.08( 3.08%) 0.0000 0.0000 -0.5874 0.1576 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7621 0.1360 0.0000 0.0000 0.0000 0.0000 -0.1754 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 ======================================================================================== 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 1)Cl 2 -- -- 180.0 0.0 -- -- -- -- 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 1. BD ( 1)Cl 1 -Cl 2 / 20. RY*( 3)Cl 1 3.55 2.54 0.085 1. BD ( 1)Cl 1 -Cl 2 / 30. RY*( 3)Cl 2 3.55 2.54 0.085 2. CR ( 1)Cl 1 / 30. RY*( 3)Cl 2 1.70 100.47 0.369 3. CR ( 2)Cl 1 / 20. RY*( 3)Cl 1 0.63 11.25 0.075 3. CR ( 2)Cl 1 / 21. RY*( 4)Cl 1 1.24 11.34 0.106 3. CR ( 2)Cl 1 / 30. RY*( 3)Cl 2 13.12 11.25 0.343 6. CR ( 5)Cl 1 / 30. RY*( 3)Cl 2 1.42 7.92 0.095 6. CR ( 5)Cl 1 / 38. BD*( 1)Cl 1 -Cl 2 2.02 8.14 0.115 7. CR ( 1)Cl 2 / 20. RY*( 3)Cl 1 1.70 100.47 0.369 8. CR ( 2)Cl 2 / 20. RY*( 3)Cl 1 13.12 11.25 0.343 8. CR ( 2)Cl 2 / 30. RY*( 3)Cl 2 0.63 11.25 0.075 8. CR ( 2)Cl 2 / 31. RY*( 4)Cl 2 1.24 11.34 0.106 11. CR ( 5)Cl 2 / 20. RY*( 3)Cl 1 1.42 7.92 0.095 11. CR ( 5)Cl 2 / 38. BD*( 1)Cl 1 -Cl 2 2.02 8.14 0.115 12. LP ( 1)Cl 1 / 30. RY*( 3)Cl 2 12.59 1.66 0.129 13. LP ( 2)Cl 1 / 18. RY*( 1)Cl 1 0.98 0.99 0.028 13. LP ( 2)Cl 1 / 22. RY*( 5)Cl 1 1.96 1.23 0.045 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 50.46 0.99 0.200 13. LP ( 2)Cl 1 / 32. RY*( 5)Cl 2 3.09 1.23 0.056 14. LP ( 3)Cl 1 / 19. RY*( 2)Cl 1 0.98 0.99 0.028 14. LP ( 3)Cl 1 / 23. RY*( 6)Cl 1 1.96 1.23 0.045 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 50.46 0.99 0.200 14. LP ( 3)Cl 1 / 33. RY*( 6)Cl 2 3.09 1.23 0.056 15. LP ( 1)Cl 2 / 20. RY*( 3)Cl 1 12.59 1.66 0.129 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 50.46 0.99 0.200 16. LP ( 2)Cl 2 / 22. RY*( 5)Cl 1 3.09 1.23 0.056 16. LP ( 2)Cl 2 / 28. RY*( 1)Cl 2 0.98 0.99 0.028 16. LP ( 2)Cl 2 / 32. RY*( 5)Cl 2 1.96 1.23 0.045 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 50.46 0.99 0.200 17. LP ( 3)Cl 2 / 23. RY*( 6)Cl 1 3.09 1.23 0.056 17. LP ( 3)Cl 2 / 29. RY*( 2)Cl 2 0.98 0.99 0.028 17. LP ( 3)Cl 2 / 33. RY*( 6)Cl 2 1.96 1.23 0.045 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 -1.89697 20(g),30(g) 2. CR ( 1)Cl 1 2.00000 -99.82702 30(v) 3. CR ( 2)Cl 1 1.99865 -10.60502 30(v),21(g),20(g) 4. CR ( 3)Cl 1 1.99964 -7.26565 5. CR ( 4)Cl 1 1.99964 -7.26565 6. CR ( 5)Cl 1 1.99898 -7.28183 38(g),30(v) 7. CR ( 1)Cl 2 2.00000 -99.82702 20(v) 8. CR ( 2)Cl 2 1.99865 -10.60502 20(v),31(g),30(g) 9. CR ( 3)Cl 2 1.99964 -7.26565 10. CR ( 4)Cl 2 1.99964 -7.26565 11. CR ( 5)Cl 2 1.99898 -7.28183 38(g),20(v) 12. LP ( 1)Cl 1 1.99387 -1.01791 30(v) 13. LP ( 2)Cl 1 1.92409 -0.40998 28(v),32(v),22(g),18(g) 14. LP ( 3)Cl 1 1.92409 -0.40998 29(v),33(v),23(g),19(g) 15. LP ( 1)Cl 2 1.99387 -1.01791 20(v) 16. LP ( 2)Cl 2 1.92409 -0.40998 18(v),22(v),32(g),28(g) 17. LP ( 3)Cl 2 1.92409 -0.40998 19(v),23(v),33(g),29(g) 18. RY*( 1)Cl 1 0.07623 0.58461 19. RY*( 2)Cl 1 0.07623 0.58461 20. RY*( 3)Cl 1 0.00775 0.64309 21. RY*( 4)Cl 1 0.00028 0.73995 22. RY*( 5)Cl 1 0.00004 0.82474 23. RY*( 6)Cl 1 0.00004 0.82474 24. RY*( 7)Cl 1 0.00004 1.25941 25. RY*( 8)Cl 1 0.00000 0.77510 26. RY*( 9)Cl 1 0.00000 0.77510 27. RY*( 10)Cl 1 0.00000 4.06101 28. RY*( 1)Cl 2 0.07623 0.58461 29. RY*( 2)Cl 2 0.07623 0.58461 30. RY*( 3)Cl 2 0.00775 0.64309 31. RY*( 4)Cl 2 0.00028 0.73995 32. RY*( 5)Cl 2 0.00004 0.82474 33. RY*( 6)Cl 2 0.00004 0.82474 34. RY*( 7)Cl 2 0.00004 1.25941 35. RY*( 8)Cl 2 0.00000 0.77510 36. RY*( 9)Cl 2 0.00000 0.77510 37. RY*( 10)Cl 2 0.00000 4.06101 38. BD*( 1)Cl 1 -Cl 2 0.00085 0.85633 ------------------------------- Total Lewis 33.67791 ( 99.0527%) Valence non-Lewis 0.00085 ( 0.0025%) Rydberg non-Lewis 0.32124 ( 0.9448%) ------------------------------- 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 3.206650470 0.000000000 0.000000000 2 17 -3.206650470 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 3.206650470 RMS 1.851360512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 3.206650470 RMS 3.206650470 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=-5.73998444D-01 EMin= 1.73400000D+01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12657388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.48D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26767 3.20665 0.00000 0.17900 0.17900 2.44667 Item Value Threshold Converged? Maximum Force 3.206650 0.000450 NO RMS Force 3.206650 0.000300 NO Maximum Displacement 0.089501 0.001800 NO RMS Displacement 0.126574 0.001200 NO Predicted change in Energy=-2.961952D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.002081 0.232198 0.000000 2 17 0 -1.296805 0.232198 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.647362 2 17 0 0.000000 0.000000 -0.647362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 17.2429426 17.2429426 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 118.1195438559 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= 7.28D-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: "H:\1styearlab\caw116_cl2_optimisation_2nd.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) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (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=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -919.574681361 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.9977 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 2.076561164 0.000000000 0.000000000 2 17 -2.076561164 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 2.076561164 RMS 1.198903147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 2.076561164 RMS 2.076561164 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.66D-01 DEPred=-2.96D-01 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D-01 5.3701D-01 Trust test= 1.57D+00 RLast= 1.79D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 6.31326 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.409 exceeds DXMaxT= 0.505 scaled by 0.716 Quartic linear search produced a step of 5.63722. 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 8.89D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44667 2.07656 1.00908 0.00000 1.00908 3.45575 Item Value Threshold Converged? Maximum Force 2.076561 0.000450 NO RMS Force 2.076561 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-1.118780D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.264909 0.232198 0.000000 2 17 0 -1.563795 0.232198 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.914352 2 17 0 0.000000 0.000000 -0.914352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.6432888 8.6432888 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 83.6287454694 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= 2.71D-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: "H:\1styearlab\caw116_cl2_optimisation_2nd.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) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (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=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.328920685 A.U. after 11 cycles NFock= 11 Conv=0.88D-09 -V/T= 2.0024 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 0.124183672 0.000000000 0.000000000 2 17 -0.124183672 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.124183672 RMS 0.071697476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.124183672 RMS 0.124183672 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 1.93482 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 0.809 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.80168. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.60895301 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.40895301 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.20895301 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.00895301 Iteration 5 RMS(Cart)= 0.00633073 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.45D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45575 0.12418 0.80895 0.00000 0.80895 4.26470 Item Value Threshold Converged? Maximum Force 0.124184 0.000450 NO RMS Force 0.124184 0.000300 NO Maximum Displacement 0.404477 0.001800 NO RMS Displacement 0.572016 0.001200 NO Predicted change in Energy=-5.326184D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.478949 0.232198 0.000000 2 17 0 -1.777834 0.232198 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.128392 2 17 0 0.000000 0.000000 -1.128392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.6752638 5.6752638 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 67.7655700210 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= 2.75D-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: "H:\1styearlab\caw116_cl2_optimisation_2nd.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) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.339323834 A.U. after 12 cycles NFock= 12 Conv=0.33D-09 -V/T= 2.0032 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 -0.043579438 0.000000000 0.000000000 2 17 0.043579438 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043579438 RMS 0.025160600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043579438 RMS 0.043579438 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 0.20738 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20738 RFO step: Lambda= 0.00000000D+00 EMin= 2.07383011D-01 Quartic linear search produced a step of -0.50559. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.20900182 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.00900182 Iteration 3 RMS(Cart)= 0.00636525 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26470 -0.04358 -0.40900 0.00000 -0.40900 3.85570 Item Value Threshold Converged? Maximum Force 0.043579 0.000450 NO RMS Force 0.043579 0.000300 NO Maximum Displacement 0.204501 0.001800 NO RMS Displacement 0.289208 0.001200 NO Predicted change in Energy=-4.782962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.370732 0.232198 0.000000 2 17 0 -1.669617 0.232198 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020174 2 17 0 0.000000 0.000000 -1.020174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9431558 6.9431558 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 74.9539499365 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: "H:\1styearlab\caw116_cl2_optimisation_2nd.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) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349878356 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.000427752 0.000000000 0.000000000 2 17 -0.000427752 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427752 RMS 0.000246963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000427752 RMS 0.000427752 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.06D-02 DEPred=-4.78D-04 R= 2.21D+01 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 8.4853D-01 1.2270D+00 Trust test= 2.21D+01 RLast= 4.09D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.10760 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10760 RFO step: Lambda= 0.00000000D+00 EMin= 1.07596561D-01 Quartic linear search produced a step of -0.00597. Iteration 1 RMS(Cart)= 0.00172537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.47D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85570 0.00043 0.00244 0.00000 0.00244 3.85814 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000428 0.000300 NO Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.001725 0.001200 NO Predicted change in Energy=-7.234273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.371377 0.232198 0.000000 2 17 0 -1.670263 0.232198 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020820 2 17 0 0.000000 0.000000 -1.020820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9343763 6.9343763 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 74.9065461346 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: "H:\1styearlab\caw116_cl2_optimisation_2nd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.349878864 A.U. after 5 cycles NFock= 5 Conv=0.98D-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 -0.000010937 0.000000000 0.000000000 2 17 0.000010937 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010937 RMS 0.000006314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010937 RMS 0.000010937 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.08D-07 DEPred=-7.23D-07 R= 7.02D-01 Trust test= 7.02D-01 RLast= 2.44D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.17979 ITU= 0 1 Eigenvalues --- 0.17979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.82101981D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.97507 0.02493 Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85814 -0.00001 -0.00006 0.00000 -0.00006 3.85808 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-3.326567D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.371377 0.232198 0.000000 2 17 0 -1.670263 0.232198 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020820 2 17 0 0.000000 0.000000 -1.020820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9343763 6.9343763 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40831 0.45496 0.45496 0.50906 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25631 4.11826 Alpha virt. eigenvalues -- 4.21379 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70085 0.00000 0.70092 4 2PY 0.00000 0.70085 0.00000 0.70092 0.00000 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00128 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01991 0.00000 0.01960 8 3PY 0.00000 0.01991 0.00000 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 0.00000 -0.00618 0.00000 -0.00477 12 4PY 0.00000 -0.00618 0.00000 -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 0.00000 -0.00027 0.00000 -0.00029 19 5YZ 0.00000 -0.00027 0.00000 -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 0.00000 -0.70085 0.00000 0.70092 23 2PY 0.00000 -0.70085 0.00000 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 0.00000 -0.01991 0.00000 0.01960 27 3PY 0.00000 -0.01991 0.00000 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 0.00000 0.00618 0.00000 -0.00477 31 4PY 0.00000 0.00618 0.00000 -0.00477 0.00000 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00027 0.00000 0.00029 38 5YZ 0.00000 -0.00027 0.00000 0.00029 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28257 -0.08073 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 5 2PZ 0.05182 -0.02660 -0.20298 0.00000 0.00000 6 3S 0.51039 0.58781 0.17694 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 9 3PZ -0.12647 0.06049 0.51939 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 0.06049 -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 -0.14203 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 0.03467 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 -0.11258 -0.69591 10 4S 0.00000 0.00000 -0.31168 1.12769 0.29508 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 0.56164 0.16992 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 -0.15962 -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 -0.03467 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 0.11258 -0.69591 29 4S 0.00000 0.00000 0.31168 1.12769 -0.29508 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 0.56164 -0.16992 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 -0.15962 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 0.40831 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 0.05189 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 0.03531 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 0.05189 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 0.03531 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 0.71411 0.71411 0.75449 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 -1.02804 0.00000 0.00000 -0.35177 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 2.42218 0.00000 0.00000 0.12825 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 -1.50659 0.00000 0.00000 -0.46591 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 1.02804 0.00000 0.00000 -0.35177 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 -2.42218 0.00000 0.00000 0.12825 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 -1.50659 0.00000 0.00000 0.46591 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 0.93829 0.93829 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 0.16290 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.16290 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 -0.16290 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.16290 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 -- 1.25631 4.11826 4.21379 1 1 Cl 1S -0.01241 0.12191 0.12008 2 2S -0.05584 -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 0.03554 0.02894 0.01094 10 4S 1.48816 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 0.72378 -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 0.05584 -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 0.03554 -0.02894 0.01094 29 4S -1.48816 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 -0.72378 -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 -0.04495 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 0.00225 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 -0.00225 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 1.28653 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 0.12355 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 -0.01958 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01958 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 1.28653 26 3PX 0.00000 -0.38421 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.38421 0.00000 0.00000 28 3PZ 0.05487 0.00000 0.00000 -0.16804 -0.12560 29 4S -0.28601 0.00000 0.00000 0.04495 0.52764 30 4PX 0.00000 -0.24521 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.24521 0.00000 0.00000 32 4PZ 0.02047 0.00000 0.00000 -0.09533 -0.05620 33 5XX -0.02329 0.00000 0.00000 0.00585 -0.02368 34 5YY -0.02329 0.00000 0.00000 0.00585 -0.02368 35 5ZZ -0.03686 0.00000 0.00000 -0.02609 0.00326 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00698 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.00698 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 -0.12355 0.23025 30 4PX 0.59364 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.59364 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.19442 -0.04582 0.00000 33 5XX 0.00000 0.00000 -0.01655 -0.00567 0.00000 34 5YY 0.00000 0.00000 -0.01655 -0.00567 0.00000 35 5ZZ 0.00000 0.00000 0.06869 -0.00647 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01958 0.00000 0.00000 0.00000 0.00864 38 5YZ 0.00000 0.01958 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 -0.00492 0.00168 34 5YY 0.00000 -0.00492 0.00168 0.00168 35 5ZZ 0.00000 0.02186 -0.00192 -0.00192 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00864 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.16554 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05191 6 3S 0.00061 -0.15834 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12504 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12504 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05469 10 4S 0.00233 -0.07312 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01751 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01751 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00681 14 5XX 0.00006 -0.00357 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00357 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00565 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00010 0.00000 0.00000 -0.00003 26 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 28 3PZ 0.00000 -0.00011 0.00000 0.00000 -0.00150 29 4S -0.00004 0.00134 0.00000 0.00000 0.00037 30 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00034 0.00000 32 4PZ -0.00006 0.00191 0.00000 0.00000 -0.00211 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.28653 7 3PX 0.00000 1.13699 8 3PY 0.00000 0.00000 1.13699 9 3PZ 0.00000 0.00000 0.00000 0.58063 10 4S 0.43577 0.00000 0.00000 0.00000 0.23025 11 4PX 0.00000 0.37063 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37063 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12138 0.00000 14 5XX -0.01719 0.00000 0.00000 0.00000 -0.00345 15 5YY -0.01719 0.00000 0.00000 0.00000 -0.00345 16 5ZZ 0.00237 0.00000 0.00000 0.00000 -0.00394 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 0.00000 -0.00011 0.00134 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 -0.00150 0.00037 25 3S -0.00529 0.00000 0.00000 0.00152 -0.01283 26 3PX 0.00000 -0.00316 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00316 0.00000 0.00000 28 3PZ 0.00152 0.00000 0.00000 0.08866 -0.01090 29 4S -0.01283 0.00000 0.00000 -0.01090 -0.01209 30 4PX 0.00000 -0.01173 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01173 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00227 0.00000 0.00000 0.00936 0.00067 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00144 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00144 0.00000 0.00000 11 12 13 14 15 11 4PX 0.31214 12 4PY 0.00000 0.31214 13 4PZ 0.00000 0.00000 0.06767 14 5XX 0.00000 0.00000 0.00000 0.00168 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00168 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01173 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01173 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02391 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02391 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00936 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962884 0.037116 2 Cl 0.037116 16.962884 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): = 180.8681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3575 YY= -25.3575 ZZ= -22.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7031 YYYY= -27.7031 ZZZZ= -155.9930 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4775 YYZZ= -35.4775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490654613463D+01 E-N=-2.336809266944D+03 KE= 9.176461512277D+02 Symmetry AG KE= 3.690119716566D+02 Symmetry B1G KE= 2.576122665340D-35 Symmetry B2G KE= 4.631633502653D+01 Symmetry B3G KE= 4.631633502653D+01 Symmetry AU KE= 7.059563271351D-35 Symmetry B1U KE= 3.649882787820D+02 Symmetry B2U KE= 4.550661536801D+01 Symmetry B3U KE= 4.550661536801D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602974 136.907294 3 (SGU)--O -9.518290 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285913 20.531998 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270452 20.556187 8 (PIG)--O -7.270452 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933151 2.935085 12 (SGU)--O -0.777454 3.505457 13 (SGG)--O -0.473932 2.569126 14 (PIU)--O -0.406956 2.193586 15 (PIU)--O -0.406956 2.193586 16 (PIG)--O -0.313599 2.601980 17 (PIG)--O -0.313599 2.601980 18 (SGU)--V -0.142032 3.042242 19 (SGG)--V 0.317491 2.231884 20 (SGU)--V 0.367677 2.675489 21 (PIU)--V 0.405534 2.777343 22 (PIU)--V 0.405534 2.777343 23 (SGG)--V 0.408309 2.078956 24 (PIG)--V 0.454964 2.583551 25 (PIG)--V 0.454964 2.583551 26 (SGU)--V 0.509061 2.275871 27 (PIU)--V 0.714115 2.496781 28 (PIU)--V 0.714115 2.496781 29 (SGG)--V 0.754486 3.133138 30 (DLTG)--V 0.817872 2.609296 31 (DLTG)--V 0.817873 2.609296 32 (DLTU)--V 0.842558 2.640822 33 (DLTU)--V 0.842560 2.640822 34 (PIG)--V 0.938286 2.784353 35 (PIG)--V 0.938286 2.784353 36 (SGU)--V 1.256310 3.069341 37 (SGG)--V 4.118257 15.014896 38 (SGU)--V 4.213794 14.943470 Total kinetic energy from orbitals= 9.176461512277D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78614 2 Cl 1 S Cor( 2S) 1.99994 -10.20142 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46454 5 Cl 1 S Ryd( 5S) 0.00000 4.14137 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46887 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88255 20 Cl 2 S Cor( 1S) 2.00000 -100.78614 21 Cl 2 S Cor( 2S) 1.99994 -10.20142 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46454 24 Cl 2 S Ryd( 5S) 0.00000 4.14137 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46887 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88255 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04064 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7109% of 14) Natural Minimal Basis 33.95936 ( 99.8805% of 34) Natural Rydberg Basis 0.04064 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1896 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.1896 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62994 2. CR ( 1)Cl 1 2.00000 -100.78614 3. CR ( 2)Cl 1 1.99994 -10.20139 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78614 8. CR ( 2)Cl 2 1.99994 -10.20139 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71778 19. RY*( 2)Cl 1 0.00232 0.71778 20. RY*( 3)Cl 1 0.00016 0.78260 21. RY*( 4)Cl 1 0.00003 0.63791 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14353 25. RY*( 8)Cl 1 0.00000 0.53742 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53742 28. RY*( 1)Cl 2 0.00232 0.71778 29. RY*( 2)Cl 2 0.00232 0.71778 30. RY*( 3)Cl 2 0.00016 0.78260 31. RY*( 4)Cl 2 0.00003 0.63791 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14353 35. RY*( 8)Cl 2 0.00000 0.53742 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53742 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09217 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RB3LYP|6-31G(d,p)|Cl2|CAW116|23-Fe b-2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|Cl,0.371377353,0.23 219814,0.|Cl,-1.670262813,0.23219814,0.||Version=EM64W-G09RevD.01|Stat e=1-SGG|HF=-920.3498789|RMSD=9.767e-009|RMSF=6.314e-006|Dipole=0.,0.,0 .|Quadrupole=1.4763094,-0.7381547,-0.7381547,0.,0.,0.|PG=D*H [C*(Cl1.C l1)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 14:28:47 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\caw116_cl2_optimisation_2nd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.371377353,0.23219814,0. Cl,0,-1.670262813,0.23219814,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.371377 0.232198 0.000000 2 17 0 -1.670263 0.232198 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020820 2 17 0 0.000000 0.000000 -1.020820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9343763 6.9343763 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 74.9065461346 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: "H:\1styearlab\caw116_cl2_optimisation_2nd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.349878864 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -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= 1.64D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40831 0.45496 0.45496 0.50906 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25631 4.11826 Alpha virt. eigenvalues -- 4.21379 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70085 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 -0.77745 -0.47393 -0.40696 -0.40696 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28257 -0.08073 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 5 2PZ 0.05182 -0.02660 -0.20298 0.00000 0.00000 6 3S 0.51039 0.58781 0.17694 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 9 3PZ -0.12647 0.06049 0.51939 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 0.06049 -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 -0.14203 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 0.03467 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 -0.11258 -0.69591 10 4S 0.00000 0.00000 -0.31168 1.12769 0.29508 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 0.56164 0.16992 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 -0.15962 -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 -0.03467 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 0.11258 -0.69591 29 4S 0.00000 0.00000 0.31168 1.12769 -0.29508 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 0.56164 -0.16992 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 -0.15962 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 0.40831 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 0.05189 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 0.03531 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 0.05189 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 0.03531 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 0.71411 0.71411 0.75449 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 0.00584 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00584 0.00000 0.00000 5 2PZ -0.10014 0.00000 0.00000 -0.13700 0.00000 6 3S -1.02804 0.00000 0.00000 -0.35177 0.00000 7 3PX 0.00000 -0.04402 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.04402 0.00000 0.00000 9 3PZ 0.40897 0.00000 0.00000 0.54467 0.00000 10 4S 2.42218 0.00000 0.00000 0.12825 0.00000 11 4PX 0.00000 0.11027 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.11027 0.00000 0.00000 13 4PZ -1.50659 0.00000 0.00000 -0.46591 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 0.69373 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.69373 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 0.00584 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00584 0.00000 0.00000 24 2PZ -0.10014 0.00000 0.00000 0.13700 0.00000 25 3S 1.02804 0.00000 0.00000 -0.35177 0.00000 26 3PX 0.00000 -0.04402 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.04402 0.00000 0.00000 28 3PZ 0.40897 0.00000 0.00000 -0.54467 0.00000 29 4S -2.42218 0.00000 0.00000 0.12825 0.00000 30 4PX 0.00000 0.11027 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.11027 0.00000 0.00000 32 4PZ -1.50659 0.00000 0.00000 0.46591 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 -0.69373 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.69373 0.00000 0.00000 31 32 33 34 35 (DLTG)-- (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V Eigenvalues -- 0.81787 0.84256 0.84256 0.93829 0.93829 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 0.16290 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.16290 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 -0.16290 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.16290 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 -- 1.25631 4.11826 4.21379 1 1 Cl 1S -0.01241 0.12191 0.12008 2 2S -0.05584 -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 0.03554 0.02894 0.01094 10 4S 1.48816 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 0.72378 -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 0.05584 -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 0.03554 -0.02894 0.01094 29 4S -1.48816 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 -0.72378 -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 -0.04495 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 0.00225 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 -0.00225 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 1.28653 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 0.12355 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 -0.01958 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01958 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 1.28653 26 3PX 0.00000 -0.38421 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.38421 0.00000 0.00000 28 3PZ 0.05487 0.00000 0.00000 -0.16804 -0.12560 29 4S -0.28601 0.00000 0.00000 0.04495 0.52764 30 4PX 0.00000 -0.24521 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.24521 0.00000 0.00000 32 4PZ 0.02047 0.00000 0.00000 -0.09533 -0.05620 33 5XX -0.02329 0.00000 0.00000 0.00585 -0.02368 34 5YY -0.02329 0.00000 0.00000 0.00585 -0.02368 35 5ZZ -0.03686 0.00000 0.00000 -0.02609 0.00326 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00698 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.00698 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 -0.12355 0.23025 30 4PX 0.59364 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.59364 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.19442 -0.04582 0.00000 33 5XX 0.00000 0.00000 -0.01655 -0.00567 0.00000 34 5YY 0.00000 0.00000 -0.01655 -0.00567 0.00000 35 5ZZ 0.00000 0.00000 0.06869 -0.00647 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01958 0.00000 0.00000 0.00000 0.00864 38 5YZ 0.00000 0.01958 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 -0.00492 0.00168 34 5YY 0.00000 -0.00492 0.00168 0.00168 35 5ZZ 0.00000 0.02186 -0.00192 -0.00192 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00864 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.16554 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05191 6 3S 0.00061 -0.15834 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12504 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12504 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05469 10 4S 0.00233 -0.07312 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01751 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01751 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00681 14 5XX 0.00006 -0.00357 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00357 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00565 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00010 0.00000 0.00000 -0.00003 26 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 28 3PZ 0.00000 -0.00011 0.00000 0.00000 -0.00150 29 4S -0.00004 0.00134 0.00000 0.00000 0.00037 30 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00034 0.00000 32 4PZ -0.00006 0.00191 0.00000 0.00000 -0.00211 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.28653 7 3PX 0.00000 1.13699 8 3PY 0.00000 0.00000 1.13699 9 3PZ 0.00000 0.00000 0.00000 0.58063 10 4S 0.43577 0.00000 0.00000 0.00000 0.23025 11 4PX 0.00000 0.37063 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37063 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12138 0.00000 14 5XX -0.01719 0.00000 0.00000 0.00000 -0.00345 15 5YY -0.01719 0.00000 0.00000 0.00000 -0.00345 16 5ZZ 0.00237 0.00000 0.00000 0.00000 -0.00394 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 0.00000 -0.00011 0.00134 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 -0.00150 0.00037 25 3S -0.00529 0.00000 0.00000 0.00152 -0.01283 26 3PX 0.00000 -0.00316 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00316 0.00000 0.00000 28 3PZ 0.00152 0.00000 0.00000 0.08866 -0.01090 29 4S -0.01283 0.00000 0.00000 -0.01090 -0.01209 30 4PX 0.00000 -0.01173 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01173 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00227 0.00000 0.00000 0.00936 0.00067 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00144 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00144 0.00000 0.00000 11 12 13 14 15 11 4PX 0.31214 12 4PY 0.00000 0.31214 13 4PZ 0.00000 0.00000 0.06767 14 5XX 0.00000 0.00000 0.00000 0.00168 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00168 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01173 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01173 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02391 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02391 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00936 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962884 0.037116 2 Cl 0.037116 16.962884 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): = 180.8681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3575 YY= -25.3575 ZZ= -22.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7031 YYYY= -27.7031 ZZZZ= -155.9930 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4775 YYZZ= -35.4775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490654613463D+01 E-N=-2.336809269605D+03 KE= 9.176461524508D+02 Symmetry AG KE= 3.690119719774D+02 Symmetry B1G KE= 2.576123546834D-35 Symmetry B2G KE= 4.631633518443D+01 Symmetry B3G KE= 4.631633518443D+01 Symmetry AU KE= 7.059561258125D-35 Symmetry B1U KE= 3.649882789904D+02 Symmetry B2U KE= 4.550661555708D+01 Symmetry B3U KE= 4.550661555708D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602975 136.907351 2 (SGG)--O -101.602974 136.907294 3 (SGU)--O -9.518290 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285913 20.531998 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270452 20.556187 8 (PIG)--O -7.270452 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933151 2.935085 12 (SGU)--O -0.777454 3.505457 13 (SGG)--O -0.473932 2.569126 14 (PIU)--O -0.406957 2.193586 15 (PIU)--O -0.406957 2.193586 16 (PIG)--O -0.313599 2.601980 17 (PIG)--O -0.313599 2.601980 18 (SGU)--V -0.142032 3.042242 19 (SGG)--V 0.317491 2.231884 20 (SGU)--V 0.367677 2.675489 21 (PIU)--V 0.405534 2.777343 22 (PIU)--V 0.405534 2.777343 23 (SGG)--V 0.408309 2.078956 24 (PIG)--V 0.454964 2.583551 25 (PIG)--V 0.454964 2.583551 26 (SGU)--V 0.509061 2.275871 27 (PIU)--V 0.714115 2.496781 28 (PIU)--V 0.714115 2.496781 29 (SGG)--V 0.754486 3.133138 30 (DLTG)--V 0.817872 2.609296 31 (DLTG)--V 0.817873 2.609296 32 (DLTU)--V 0.842558 2.640822 33 (DLTU)--V 0.842560 2.640822 34 (PIG)--V 0.938286 2.784353 35 (PIG)--V 0.938286 2.784353 36 (SGU)--V 1.256310 3.069341 37 (SGG)--V 4.118257 15.014896 38 (SGU)--V 4.213794 14.943470 Total kinetic energy from orbitals= 9.176461524508D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.860 Approx polarizability: 13.737 0.000 13.737 0.000 0.000 58.359 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78614 2 Cl 1 S Cor( 2S) 1.99994 -10.20142 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46454 5 Cl 1 S Ryd( 5S) 0.00000 4.14137 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46887 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88255 20 Cl 2 S Cor( 1S) 2.00000 -100.78614 21 Cl 2 S Cor( 2S) 1.99994 -10.20142 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46454 24 Cl 2 S Ryd( 5S) 0.00000 4.14137 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46887 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88255 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04064 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7109% of 14) Natural Minimal Basis 33.95936 ( 99.8805% of 34) Natural Rydberg Basis 0.04064 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1896 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.1896 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62994 2. CR ( 1)Cl 1 2.00000 -100.78614 3. CR ( 2)Cl 1 1.99994 -10.20139 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78614 8. CR ( 2)Cl 2 1.99994 -10.20139 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71778 19. RY*( 2)Cl 1 0.00232 0.71778 20. RY*( 3)Cl 1 0.00016 0.78260 21. RY*( 4)Cl 1 0.00003 0.63791 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14353 25. RY*( 8)Cl 1 0.00000 0.53742 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53742 28. RY*( 1)Cl 2 0.00232 0.71778 29. RY*( 2)Cl 2 0.00232 0.71778 30. RY*( 3)Cl 2 0.00016 0.78260 31. RY*( 4)Cl 2 0.00003 0.63791 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14353 35. RY*( 8)Cl 2 0.00000 0.53742 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53742 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09217 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0056 0.0070 0.0071 9.7673 9.7673 520.4477 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 -- 520.4477 Red. masses -- 34.9689 Frc consts -- 5.5807 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 260.26006 260.26006 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33280 Rotational constant (GHZ): 6.934376 Zero-point vibrational energy 3113.0 (Joules/Mol) 0.74402 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.81 (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 0.319251D+10 9.504133 21.884075 Total V=0 0.112073D+11 10.049501 23.139831 Vib (Bot) 0.310017D+00 -0.508615 -1.171128 Vib (Bot) 1 0.310017D+00 -0.508615 -1.171128 Vib (V=0) 0.108831D+01 0.036753 0.084627 Vib (V=0) 1 0.108831D+01 0.036753 0.084627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447946D+03 2.651225 6.104672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010954 0.000000000 0.000000000 2 17 0.000010954 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010954 RMS 0.000006324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010954 RMS 0.000010954 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.17922 ITU= 0 Eigenvalues --- 0.17922 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85814 -0.00001 0.00000 -0.00006 -0.00006 3.85808 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-3.347443D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-106|Freq|RB3LYP|6-31G(d,p)|Cl2|CAW116|23-Fe b-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|Cl,0.371377353,0.23219814,0.|Cl,- 1.670262813,0.23219814,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-92 0.3498789|RMSD=3.600e-009|RMSF=6.324e-006|ZeroPoint=0.0011857|Thermal= 0.0037555|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.|Polar=33.8602112,0.,10.7025882,0.,0.,10.7025882| PG=D*H [C*(Cl1.Cl1)]|NImag=0||0.17922435,0.,0.00006312,0.,0.,0.0000631 2,-0.17922435,0.,0.,0.17922435,0.,-0.00006312,0.,0.,0.00006312,0.,0.,- 0.00006312,0.,0.,0.00006312||0.00001095,0.,0.,-0.00001095,0.,0.|||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 14:28:55 2017.