Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jc5516\1styearlab\jcounte_nacl_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------ na cl optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na -3.03406 0.51084 0. Cl -5.42406 0.51084 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.39 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 11 0 -3.034056 0.510836 0.000000 2 17 0 -5.424056 0.510836 0.000000 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.451071 2 17 0 0.000000 0.000000 0.938929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.3785717 6.3785717 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.4042418437 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.77D-02 NBF= 20 2 8 8 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 20 2 8 8 ExpMin= 2.60D-02 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1163957. 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) = -622.560273369 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.42480 -38.52572 -9.34002 -7.09876 -7.09705 Alpha occ. eigenvalues -- -7.09705 -2.26498 -1.19703 -1.19703 -1.19517 Alpha occ. eigenvalues -- -0.68288 -0.24112 -0.22297 -0.22297 Alpha virt. eigenvalues -- -0.07665 -0.00017 -0.00017 0.02630 0.06230 Alpha virt. eigenvalues -- 0.11524 0.11524 0.17031 0.33053 0.33053 Alpha virt. eigenvalues -- 0.33971 0.33971 0.42316 0.48717 0.56971 Alpha virt. eigenvalues -- 0.56971 0.59790 0.68827 0.98491 0.98491 Alpha virt. eigenvalues -- 1.03045 1.03045 1.19047 4.36155 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.42480 -38.52572 -9.34002 -7.09876 -7.09705 1 1 Na 1S 0.00000 0.99774 -0.00002 0.00005 0.00000 2 2S -0.00002 0.00963 0.00047 -0.00110 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 5 2PZ -0.00001 -0.00006 0.00016 -0.00029 0.00000 6 3S 0.00003 -0.00058 0.00358 -0.00873 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00060 9 3PZ 0.00003 0.00028 0.00303 -0.00314 0.00000 10 4S -0.00011 0.00021 0.00051 0.00304 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00074 13 4PZ -0.00010 -0.00017 0.00077 0.00125 0.00000 14 5XX -0.00003 -0.00030 -0.00086 0.00145 0.00000 15 5YY -0.00003 -0.00030 -0.00086 0.00145 0.00000 16 5ZZ 0.00005 -0.00027 0.00078 0.00175 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 0.00063 20 2 Cl 1S 0.99600 0.00000 -0.28466 -0.00067 0.00000 21 2S 0.01516 0.00002 1.02246 0.00224 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.99105 24 2PZ -0.00002 0.00008 -0.00209 0.99083 0.00000 25 3S -0.02104 0.00000 0.07464 -0.00069 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.02849 28 3PZ 0.00003 -0.00042 -0.00083 0.02948 0.00000 29 4S 0.00168 -0.00022 -0.01712 0.00319 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 -0.00829 32 4PZ -0.00001 0.00059 0.00296 -0.01060 0.00000 33 5XX 0.00754 0.00012 -0.01603 -0.00027 0.00000 34 5YY 0.00754 0.00012 -0.01603 -0.00027 0.00000 35 5ZZ 0.00753 0.00011 -0.01624 -0.00045 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 -0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -7.09705 -2.26498 -1.19703 -1.19703 -1.19517 1 1 Na 1S 0.00000 -0.24610 0.00000 0.00000 -0.00465 2 2S 0.00000 1.02658 0.00000 0.00000 0.01922 3 2PX 0.00003 0.00000 0.99599 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99599 0.00000 5 2PZ 0.00000 -0.01887 0.00000 0.00000 0.99471 6 3S 0.00000 0.00429 0.00000 0.00000 -0.00538 7 3PX 0.00060 0.00000 0.02227 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02227 0.00000 9 3PZ 0.00000 -0.00256 0.00000 0.00000 0.01876 10 4S 0.00000 -0.00089 0.00000 0.00000 0.00176 11 4PX 0.00074 0.00000 -0.00631 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00631 0.00000 13 4PZ 0.00000 0.00093 0.00000 0.00000 -0.00551 14 5XX 0.00000 0.00035 0.00000 0.00000 0.00192 15 5YY 0.00000 0.00035 0.00000 0.00000 0.00192 16 5ZZ 0.00000 -0.00072 0.00000 0.00000 -0.00734 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00063 0.00000 -0.00428 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00428 0.00000 20 2 Cl 1S 0.00000 0.00010 0.00000 0.00000 0.00173 21 2S 0.00000 -0.00059 0.00000 0.00000 -0.00821 22 2PX 0.99105 0.00000 -0.00064 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00064 0.00000 24 2PZ 0.00000 0.00044 0.00000 0.00000 0.00495 25 3S 0.00000 0.00005 0.00000 0.00000 0.01168 26 3PX 0.02849 0.00000 0.00132 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00132 0.00000 28 3PZ 0.00000 -0.00059 0.00000 0.00000 -0.01186 29 4S 0.00000 0.00176 0.00000 0.00000 0.00870 30 4PX -0.00829 0.00000 0.00065 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00065 0.00000 32 4PZ 0.00000 -0.00200 0.00000 0.00000 -0.00431 33 5XX 0.00000 -0.00021 0.00000 0.00000 -0.00164 34 5YY 0.00000 -0.00021 0.00000 0.00000 -0.00164 35 5ZZ 0.00000 0.00082 0.00000 0.00000 0.00536 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.00007 0.00000 -0.00109 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00109 0.00000 11 12 13 14 15 O O O O V Eigenvalues -- -0.68288 -0.24112 -0.22297 -0.22297 -0.07665 1 1 Na 1S 0.00540 -0.01774 0.00000 0.00000 0.02910 2 2S -0.02913 0.08950 0.00000 0.00000 -0.16611 3 2PX 0.00000 0.00000 -0.03389 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.03389 0.00000 5 2PZ -0.05370 0.07933 0.00000 0.00000 0.09016 6 3S 0.00743 -0.24761 0.00000 0.00000 0.27953 7 3PX 0.00000 0.00000 0.06408 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06408 0.00000 9 3PZ 0.02208 -0.10576 0.00000 0.00000 -0.26682 10 4S 0.00220 0.03479 0.00000 0.00000 0.60476 11 4PX 0.00000 0.00000 0.04219 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.04219 0.00000 13 4PZ -0.00306 0.04280 0.00000 0.00000 -0.18305 14 5XX 0.00017 0.01924 0.00000 0.00000 0.03669 15 5YY 0.00017 0.01924 0.00000 0.00000 0.03669 16 5ZZ 0.02243 -0.03946 0.00000 0.00000 0.03399 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.03585 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.03585 0.00000 20 2 Cl 1S 0.08464 0.00677 0.00000 0.00000 -0.00558 21 2S -0.38522 -0.03168 0.00000 0.00000 0.02369 22 2PX 0.00000 0.00000 -0.27171 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.27171 0.00000 24 2PZ 0.01092 -0.26563 0.00000 0.00000 -0.06003 25 3S 0.75870 0.06689 0.00000 0.00000 -0.06186 26 3PX 0.00000 0.00000 0.68398 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.68398 0.00000 28 3PZ -0.02538 0.66846 0.00000 0.00000 0.15581 29 4S 0.34176 0.10299 0.00000 0.00000 -0.03106 30 4PX 0.00000 0.00000 0.41630 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.41630 0.00000 32 4PZ -0.00880 0.34711 0.00000 0.00000 0.09995 33 5XX -0.01189 0.00317 0.00000 0.00000 0.00003 34 5YY -0.01189 0.00317 0.00000 0.00000 0.00003 35 5ZZ -0.00385 -0.01666 0.00000 0.00000 0.00207 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.01131 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.01131 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- -0.00017 -0.00017 0.02630 0.06230 0.11524 1 1 Na 1S 0.00000 0.00000 0.01407 0.02266 0.00000 2 2S 0.00000 0.00000 -0.06219 0.09751 0.00000 3 2PX -0.10074 0.00000 0.00000 0.00000 -0.20527 4 2PY 0.00000 -0.10074 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.02592 0.09528 0.00000 6 3S 0.00000 0.00000 0.49351 3.11915 0.00000 7 3PX 0.25239 0.00000 0.00000 0.00000 1.36070 8 3PY 0.00000 0.25239 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.09639 -0.60372 0.00000 10 4S 0.00000 0.00000 0.12393 -2.33611 0.00000 11 4PX 0.84109 0.00000 0.00000 0.00000 -1.06838 12 4PY 0.00000 0.84109 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.12229 0.26718 0.00000 14 5XX 0.00000 0.00000 -0.02549 -0.47030 0.00000 15 5YY 0.00000 0.00000 -0.02549 -0.47030 0.00000 16 5ZZ 0.00000 0.00000 -0.15194 -0.45038 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.04666 0.00000 0.00000 0.00000 -0.06435 19 5YZ 0.00000 -0.04666 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.01545 0.00424 0.00000 21 2S 0.00000 0.00000 0.07453 -0.02436 0.00000 22 2PX 0.05448 0.00000 0.00000 0.00000 0.01661 23 2PY 0.00000 0.05448 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.02703 -0.02267 0.00000 25 3S 0.00000 0.00000 -0.15454 0.03114 0.00000 26 3PX -0.13679 0.00000 0.00000 0.00000 -0.04287 27 3PY 0.00000 -0.13679 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.07697 0.06142 0.00000 29 4S 0.00000 0.00000 -0.39246 0.18769 0.00000 30 4PX -0.17458 0.00000 0.00000 0.00000 -0.07115 31 4PY 0.00000 -0.17458 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.00376 -0.02154 0.00000 33 5XX 0.00000 0.00000 0.01237 -0.00923 0.00000 34 5YY 0.00000 0.00000 0.01237 -0.00923 0.00000 35 5ZZ 0.00000 0.00000 0.00619 0.00756 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.00886 0.00000 0.00000 0.00000 -0.02993 38 5YZ 0.00000 -0.00886 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.11524 0.17031 0.33053 0.33053 0.33971 1 1 Na 1S 0.00000 0.01592 0.00000 0.00000 0.00000 2 2S 0.00000 0.05807 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01673 4 2PY -0.20527 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.16171 0.00000 0.00000 0.00000 6 3S 0.00000 2.15560 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12001 8 3PY 1.36070 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 1.53591 0.00000 0.00000 0.00000 10 4S 0.00000 -1.05081 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00478 12 4PY -1.06838 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.88124 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.21564 0.00000 0.86485 0.00000 15 5YY 0.00000 -0.21564 0.00000 -0.86485 0.00000 16 5ZZ 0.00000 -0.50392 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.99864 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.99336 19 5YZ -0.06435 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 -0.00737 0.00000 0.00000 0.00000 21 2S 0.00000 0.04177 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.08618 23 2PY 0.01661 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.08742 0.00000 0.00000 0.00000 25 3S 0.00000 -0.06244 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.26975 27 3PY -0.04287 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.22398 0.00000 0.00000 0.00000 29 4S 0.00000 -0.42546 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.08102 31 4PY -0.07115 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.51181 0.00000 0.00000 0.00000 33 5XX 0.00000 -0.00334 0.00000 0.02921 0.00000 34 5YY 0.00000 -0.00334 0.00000 -0.02921 0.00000 35 5ZZ 0.00000 0.03728 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.03373 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 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0.00009 0.00000 21 22 23 24 25 21 2S 2.39024 22 2PX 0.00000 2.11200 23 2PY 0.00000 0.00000 2.11200 24 2PZ 0.00000 0.00000 0.00000 2.10489 25 3S -0.14674 0.00000 0.00000 0.00000 1.17251 26 3PX 0.00000 -0.10258 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.10258 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.09678 0.00000 29 4S -0.07795 0.00000 0.00000 0.00000 0.43766 30 4PX 0.00000 -0.01732 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01732 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.01468 0.00000 33 5XX -0.00361 0.00000 0.00000 0.00000 -0.01479 34 5YY -0.00361 0.00000 0.00000 0.00000 -0.01479 35 5ZZ -0.00445 0.00000 0.00000 0.00000 -0.00776 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 0.93728 27 3PY 0.00000 0.93728 28 3PZ 0.00000 0.00000 0.89700 29 4S 0.00000 0.00000 0.00000 0.25558 30 4PX 0.35525 0.00000 0.00000 0.00000 0.34676 31 4PY 0.00000 0.35525 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.28967 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00422 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00422 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00328 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 0.34676 32 4PZ 0.00000 0.24141 33 5XX 0.00000 0.00000 0.00094 34 5YY 0.00000 0.00000 0.00031 0.00094 35 5ZZ 0.00000 0.00000 0.00020 0.00020 0.00128 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 0.00026 38 5YZ 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 Na 1S 1.99990 2 2S 1.99888 3 2PX 1.99199 4 2PY 1.99199 5 2PZ 1.99332 6 3S 0.18652 7 3PX 0.04535 8 3PY 0.04535 9 3PZ 0.07628 10 4S -0.01455 11 4PX 0.02045 12 4PY 0.02045 13 4PZ 0.00148 14 5XX -0.00851 15 5YY -0.00851 16 5ZZ 0.05460 17 5XY 0.00000 18 5XZ 0.01964 19 5YZ 0.01964 20 2 Cl 1S 1.99864 21 2S 1.98823 22 2PX 1.99153 23 2PY 1.99153 24 2PZ 1.99076 25 3S 1.43999 26 3PX 1.20996 27 3PY 1.20996 28 3PZ 1.16599 29 4S 0.59598 30 4PX 0.72065 31 4PY 0.72065 32 4PZ 0.59602 33 5XX -0.02177 34 5YY -0.02177 35 5ZZ -0.01152 36 5XY 0.00000 37 5XZ 0.00043 38 5YZ 0.00043 Condensed to atoms (all electrons): 1 2 1 Na 10.166428 0.267843 2 Cl 0.267843 17.297886 Mulliken charges: 1 1 Na 0.565729 2 Cl -0.565729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.565729 2 Cl -0.565729 Electronic spatial extent (au): = 173.2448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -8.7144 Tot= 8.7144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3739 YY= -19.3739 ZZ= -11.0365 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7791 YY= -2.7791 ZZ= 5.5582 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -39.0793 XYY= 0.0000 XXY= 0.0000 XXZ= -7.8535 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.8535 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.3253 YYYY= -26.3253 ZZZZ= -120.4034 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7751 XXZZ= -28.0199 YYZZ= -28.0199 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.140424184365D+01 E-N=-1.568139112758D+03 KE= 6.203600690334D+02 Symmetry A1 KE= 5.063557942792D+02 Symmetry A2 KE=-5.159402372636D-51 Symmetry B1 KE= 5.700213737712D+01 Symmetry B2 KE= 5.700213737712D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.424801 136.907263 2 O -38.525718 56.239179 3 O -9.340023 21.548826 4 O -7.098758 20.545222 5 O -7.097052 20.552490 6 O -7.097052 20.552490 7 O -2.264984 6.846365 8 O -1.197025 5.843533 9 O -1.197025 5.843533 10 O -1.195166 5.832035 11 O -0.682884 3.143087 12 O -0.241125 2.115919 13 O -0.222968 2.105046 14 O -0.222968 2.105046 15 V -0.076650 0.384165 16 V -0.000170 0.232768 17 V -0.000170 0.232768 18 V 0.026302 0.260677 19 V 0.062303 0.267202 20 V 0.115240 0.497557 21 V 0.115240 0.497557 22 V 0.170312 0.724696 23 V 0.330533 0.614091 24 V 0.330533 0.614091 25 V 0.339706 0.855815 26 V 0.339706 0.855815 27 V 0.423158 1.187069 28 V 0.487170 0.959230 29 V 0.569707 2.758160 30 V 0.569707 2.758160 31 V 0.597904 2.395978 32 V 0.688272 2.622918 33 V 0.984908 2.625013 34 V 0.984908 2.625013 35 V 1.030450 2.644468 36 V 1.030450 2.644468 37 V 1.190468 2.711968 38 V 4.361551 14.940513 Total kinetic energy from orbitals= 6.203600690334D+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: na cl optimisation 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 Na 1 S Cor( 1S) 2.00000 -38.38404 2 Na 1 S Cor( 2S) 1.99995 -2.40242 3 Na 1 S Val( 3S) 0.08707 -0.02864 4 Na 1 S Ryd( 4S) 0.00021 0.26511 5 Na 1 S Ryd( 5S) 0.00000 0.27618 6 Na 1 px Cor( 2p) 1.99996 -1.19689 7 Na 1 px Val( 3p) 0.02281 0.02176 8 Na 1 px Ryd( 4p) 0.00009 0.09554 9 Na 1 py Cor( 2p) 1.99996 -1.19689 10 Na 1 py Val( 3p) 0.02281 0.02176 11 Na 1 py Ryd( 4p) 0.00009 0.09554 12 Na 1 pz Cor( 2p) 1.99934 -1.19276 13 Na 1 pz Val( 3p) 0.00852 0.06570 14 Na 1 pz Ryd( 4p) 0.00162 0.12599 15 Na 1 dxy Ryd( 3d) 0.00000 0.33187 16 Na 1 dxz Ryd( 3d) 0.00169 0.37119 17 Na 1 dyz Ryd( 3d) 0.00169 0.37119 18 Na 1 dx2y2 Ryd( 3d) 0.00000 0.33187 19 Na 1 dz2 Ryd( 3d) 0.00053 0.53714 20 Cl 2 S Cor( 1S) 2.00000 -100.79644 21 Cl 2 S Cor( 2S) 1.99998 -9.61726 22 Cl 2 S Val( 3S) 1.98749 -1.02576 23 Cl 2 S Ryd( 4S) 0.00013 1.01552 24 Cl 2 S Ryd( 5S) 0.00000 3.97088 25 Cl 2 px Cor( 2p) 2.00000 -7.09445 26 Cl 2 px Val( 3p) 1.97508 -0.22217 27 Cl 2 px Ryd( 4p) 0.00001 0.56467 28 Cl 2 py Cor( 2p) 2.00000 -7.09445 29 Cl 2 py Val( 3p) 1.97508 -0.22217 30 Cl 2 py Ryd( 4p) 0.00001 0.56467 31 Cl 2 pz Cor( 2p) 1.99998 -7.09603 32 Cl 2 pz Val( 3p) 1.91428 -0.23845 33 Cl 2 pz Ryd( 4p) 0.00006 0.64766 34 Cl 2 dxy Ryd( 3d) 0.00000 0.98357 35 Cl 2 dxz Ryd( 3d) 0.00036 0.99823 36 Cl 2 dyz Ryd( 3d) 0.00036 0.99823 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.98357 38 Cl 2 dz2 Ryd( 3d) 0.00082 1.03492 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Na 1 0.85366 9.99921 0.14121 0.00592 10.14634 Cl 2 -0.85366 9.99996 7.85194 0.00175 17.85366 ======================================================================= * Total * 0.00000 19.99917 7.99315 0.00768 28.00000 Natural Population -------------------------------------------------------- Core 19.99917 ( 99.9959% of 20) Valence 7.99315 ( 99.9144% of 8) Natural Minimal Basis 27.99232 ( 99.9726% of 28) Natural Rydberg Basis 0.00768 ( 0.0274% of 28) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Na 1 [core]3S( 0.09)3p( 0.05) Cl 2 [core]3S( 1.99)3p( 5.86) 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 27.85282 0.14718 10 0 0 4 0 0 0.28 2(2) 1.90 27.85282 0.14718 10 0 0 4 0 0 0.28 3(1) 1.80 27.85282 0.14718 10 0 0 4 0 0 0.28 4(2) 1.80 27.85282 0.14718 10 0 0 4 0 0 0.28 5(1) 1.70 27.85282 0.14718 10 0 0 4 0 0 0.28 6(2) 1.70 27.85282 0.14718 10 0 0 4 0 0 0.28 7(1) 1.60 27.85282 0.14718 10 0 0 4 0 0 0.28 8(2) 1.60 27.85282 0.14718 10 0 0 4 0 0 0.28 9(1) 1.50 27.85282 0.14718 10 0 0 4 0 0 0.28 10(2) 1.50 27.85282 0.14718 10 0 0 4 0 0 0.28 11(1) 1.90 27.85282 0.14718 10 0 0 4 0 0 0.28 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99917 ( 99.996% of 20) Valence Lewis 7.85365 ( 98.171% of 8) ================== ============================ Total Lewis 27.85282 ( 99.474% of 28) ----------------------------------------------------- Valence non-Lewis 0.14699 ( 0.525% of 28) Rydberg non-Lewis 0.00018 ( 0.001% of 28) ================== ============================ Total non-Lewis 0.14718 ( 0.526% of 28) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Na 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 2. (1.99995) CR ( 2)Na 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 3. (1.99996) CR ( 3)Na 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 4. (1.99996) CR ( 4)Na 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 5. (1.99934) CR ( 5)Na 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 6. (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 7. (1.99998) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (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 9. (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 10. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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 11. (0.09282) LP*( 1)Na 1 s( 93.55%)p 0.06( 5.94%)d 0.01( 0.50%) 0.0000 0.0000 0.9672 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2056 -0.1309 0.0000 0.0000 0.0000 0.0000 0.0710 12. (0.02454) LP*( 2)Na 1 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9639 0.0595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2595 0.0000 0.0000 0.0000 13. (0.02454) LP*( 3)Na 1 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9639 0.0595 0.0000 0.0000 0.0000 0.0000 0.0000 0.2595 0.0000 0.0000 14. (0.00508) LP*( 4)Na 1 s( 8.70%)p10.44( 90.87%)d 0.05( 0.43%) 0.0000 0.0000 0.2163 0.2006 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9510 0.0651 0.0000 0.0000 0.0000 0.0000 -0.0655 15. (1.99496) LP ( 1)Cl 2 s( 91.53%)p 0.09( 8.47%)d 0.00( 0.00%) 0.0000 0.0000 0.9567 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2910 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0003 16. (1.97546) 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 0.9999 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0000 17. (1.97546) 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 0.9999 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0000 0.0000 18. (1.90778) LP ( 4)Cl 2 s( 8.47%)p10.80( 91.49%)d 0.00( 0.04%) 0.0000 0.0001 0.2910 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9565 0.0039 0.0000 0.0000 0.0000 0.0000 0.0204 19. (0.00004) RY*( 1)Na 1 s( 0.00%)p 1.00( 9.81%)d 9.19( 90.19%) 20. (0.00004) RY*( 2)Na 1 s( 0.00%)p 1.00( 9.81%)d 9.19( 90.19%) 21. (0.00005) RY*( 3)Na 1 s( 10.65%)p 0.23( 2.47%)d 8.15( 86.87%) 22. (0.00000) RY*( 4)Na 1 s( 85.99%)p 0.03( 2.54%)d 0.13( 11.47%) 23. (0.00001) RY*( 5)Na 1 s( 1.38%)p71.16( 98.17%)d 0.33( 0.45%) 24. (0.00000) RY*( 6)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7)Na 1 s( 0.00%)p 1.00( 96.93%)d 0.03( 3.07%) 26. (0.00000) RY*( 8)Na 1 s( 99.72%)p 0.00( 0.01%)d 0.00( 0.27%) 27. (0.00000) RY*( 9)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(10)Na 1 s( 0.00%)p 1.00( 96.93%)d 0.03( 3.07%) 29. (0.00002) RY*( 1)Cl 2 s( 6.93%)p 1.25( 8.66%)d12.19( 84.41%) 30. (0.00001) RY*( 2)Cl 2 s( 0.97%)p93.66( 91.16%)d 8.09( 7.87%) 31. (0.00000) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5)Cl 2 s( 99.31%)p 0.00( 0.21%)d 0.00( 0.48%) 34. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 36. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 37. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(10)Cl 2 s( 92.78%)p 0.00( 0.02%)d 0.08( 7.20%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Cl 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold from unit 1 to unit 2 None above threshold from unit 2 to unit 1 6. CR ( 1)Cl 2 / 11. LP*( 1)Na 1 0.15 100.82 0.114 6. CR ( 1)Cl 2 / 14. LP*( 4)Na 1 0.17 100.85 0.119 7. CR ( 2)Cl 2 / 11. LP*( 1)Na 1 1.28 9.64 0.101 7. CR ( 2)Cl 2 / 14. LP*( 4)Na 1 1.24 9.67 0.098 10. CR ( 5)Cl 2 / 11. LP*( 1)Na 1 0.15 7.12 0.030 15. LP ( 1)Cl 2 / 11. LP*( 1)Na 1 3.73 0.98 0.055 15. LP ( 1)Cl 2 / 14. LP*( 4)Na 1 3.52 1.01 0.053 16. LP ( 2)Cl 2 / 12. LP*( 2)Na 1 4.36 0.27 0.031 16. LP ( 2)Cl 2 / 19. RY*( 1)Na 1 0.27 0.55 0.011 16. LP ( 2)Cl 2 / 25. RY*( 7)Na 1 0.18 0.33 0.007 17. LP ( 3)Cl 2 / 13. LP*( 3)Na 1 4.36 0.27 0.031 17. LP ( 3)Cl 2 / 20. RY*( 2)Na 1 0.27 0.55 0.011 17. LP ( 3)Cl 2 / 28. RY*( 10)Na 1 0.18 0.33 0.007 18. LP ( 4)Cl 2 / 11. LP*( 1)Na 1 21.86 0.34 0.077 18. LP ( 4)Cl 2 / 14. LP*( 4)Na 1 4.46 0.37 0.037 18. LP ( 4)Cl 2 / 21. RY*( 3)Na 1 0.51 0.76 0.018 18. LP ( 4)Cl 2 / 23. RY*( 5)Na 1 0.52 0.43 0.014 within unit 2 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Na) 1. CR ( 1)Na 1 2.00000 -38.38404 2. CR ( 2)Na 1 1.99995 -2.40242 3. CR ( 3)Na 1 1.99996 -1.19689 4. CR ( 4)Na 1 1.99996 -1.19689 5. CR ( 5)Na 1 1.99934 -1.19276 11. LP*( 1)Na 1 0.09282 0.02546 12. LP*( 2)Na 1 0.02454 0.05105 13. LP*( 3)Na 1 0.02454 0.05105 14. LP*( 4)Na 1 0.00508 0.05520 19. RY*( 1)Na 1 0.00004 0.33018 20. RY*( 2)Na 1 0.00004 0.33018 21. RY*( 3)Na 1 0.00005 0.44541 22. RY*( 4)Na 1 0.00000 0.31899 23. RY*( 5)Na 1 0.00001 0.11268 24. RY*( 6)Na 1 0.00000 0.33187 25. RY*( 7)Na 1 0.00000 0.10727 26. RY*( 8)Na 1 0.00000 0.28376 27. RY*( 9)Na 1 0.00000 0.33187 28. RY*( 10)Na 1 0.00000 0.10727 ------------------------------- Total Lewis 9.99921 ( 98.5499%) Valence non-Lewis 0.14699 ( 1.4487%) Rydberg non-Lewis 0.00014 ( 0.0014%) ------------------------------- Total unit 1 10.14634 (100.0000%) Charge unit 1 0.85366 Molecular unit 2 (Cl) 6. CR ( 1)Cl 2 2.00000 -100.79644 14(r),11(r) 7. CR ( 2)Cl 2 1.99998 -9.61727 11(r),14(r) 8. CR ( 3)Cl 2 2.00000 -7.09445 9. CR ( 4)Cl 2 2.00000 -7.09445 10. CR ( 5)Cl 2 1.99998 -7.09604 11(r) 15. LP ( 1)Cl 2 1.99496 -0.95067 11(r),14(r) 16. LP ( 2)Cl 2 1.97546 -0.22225 12(r),19(r),25(r) 17. LP ( 3)Cl 2 1.97546 -0.22225 13(r),20(r),28(r) 18. LP ( 4)Cl 2 1.90778 -0.31376 11(r),14(r),23(r),21(r) 29. RY*( 1)Cl 2 0.00002 0.93621 30. RY*( 2)Cl 2 0.00001 0.73199 31. RY*( 3)Cl 2 0.00000 0.56467 32. RY*( 4)Cl 2 0.00000 0.56467 33. RY*( 5)Cl 2 0.00000 3.91793 34. RY*( 6)Cl 2 0.00000 0.98357 35. RY*( 7)Cl 2 0.00000 0.99830 36. RY*( 8)Cl 2 0.00000 0.99830 37. RY*( 9)Cl 2 0.00000 0.98357 38. RY*( 10)Cl 2 0.00000 1.08310 ------------------------------- Total Lewis 17.85362 ( 99.9998%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00004 ( 0.0002%) ------------------------------- Total unit 2 17.85366 (100.0000%) Charge unit 2 -0.85366 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 11 -0.001790409 0.000000000 0.000000000 2 17 0.001790409 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790409 RMS 0.001033693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790409 RMS 0.001790409 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.11813 ITU= 0 Eigenvalues --- 0.11813 RFO step: Lambda=-2.71285828D-05 EMin= 1.18134784D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01071420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.00179 0.00000 -0.01515 -0.01515 4.50129 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.007576 0.001800 NO RMS Displacement 0.010714 0.001200 NO Predicted change in Energy=-1.356741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -3.038065 0.510836 0.000000 2 17 0 -5.420047 0.510836 0.000000 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.446203 2 17 0 0.000000 0.000000 0.935779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4215869 6.4215869 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.5436160229 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.77D-02 NBF= 20 2 8 8 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 20 2 8 8 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\1styearlab\jcounte_nacl_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1163957. 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) = -622.560293043 A.U. after 7 cycles NFock= 7 Conv=0.98D-09 -V/T= 2.0035 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 11 -0.000801528 0.000000000 0.000000000 2 17 0.000801528 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801528 RMS 0.000462762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000801528 RMS 0.000801528 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-05 DEPred=-1.36D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 5.0454D-01 4.5457D-02 Trust test= 1.45D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.06526 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06526 RFO step: Lambda= 0.00000000D+00 EMin= 6.52633438D-02 Quartic linear search produced a step of 0.78931. Iteration 1 RMS(Cart)= 0.00845686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50129 -0.00080 -0.01196 0.00000 -0.01196 4.48933 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.005980 0.001800 NO RMS Displacement 0.008457 0.001200 NO Predicted change in Energy=-4.918585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -3.041229 0.510836 0.000000 2 17 0 -5.416882 0.510836 0.000000 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.442361 2 17 0 0.000000 0.000000 0.933292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4558473 6.4558473 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.6542902579 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.77D-02 NBF= 20 2 8 8 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 20 2 8 8 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\1styearlab\jcounte_nacl_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1163957. 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) = -622.560297854 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0035 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 11 0.000000054 0.000000000 0.000000000 2 17 -0.000000054 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000054 RMS 0.000000031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000054 RMS 0.000000054 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -4.81D-06 DEPred=-4.92D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 5.0454D-01 3.5879D-02 Trust test= 9.78D-01 RLast= 1.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.06702 ITU= 1 1 Eigenvalues --- 0.06702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12687637D-14. DidBck=F Rises=F RFO-DIIS coefs: 0.99993 0.00007 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48933 0.00000 0.00000 0.00000 0.00000 4.48933 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.177267D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -3.041229 0.510836 0.000000 2 17 0 -5.416882 0.510836 0.000000 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.442361 2 17 0 0.000000 0.000000 0.933292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4558473 6.4558473 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.42507 -38.52445 -9.34041 -7.09912 -7.09744 Alpha occ. eigenvalues -- -7.09744 -2.26405 -1.19606 -1.19606 -1.19433 Alpha occ. eigenvalues -- -0.68358 -0.24171 -0.22366 -0.22366 Alpha virt. eigenvalues -- -0.07620 0.00013 0.00013 0.02649 0.06250 Alpha virt. eigenvalues -- 0.11553 0.11553 0.17106 0.33082 0.33082 Alpha virt. eigenvalues -- 0.34033 0.34033 0.42575 0.48713 0.56915 Alpha virt. eigenvalues -- 0.56915 0.59996 0.68790 0.98442 0.98442 Alpha virt. eigenvalues -- 1.03168 1.03168 1.18974 4.36109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.42507 -38.52445 -9.34041 -7.09912 -7.09744 1 1 Na 1S 0.00000 0.99774 -0.00002 0.00005 0.00000 2 2S -0.00002 0.00964 0.00049 -0.00112 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00001 -0.00006 0.00017 -0.00029 0.00000 6 3S 0.00004 -0.00050 0.00363 -0.00866 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00062 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00003 0.00036 0.00307 -0.00309 0.00000 10 4S -0.00011 0.00019 0.00050 0.00303 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00074 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00010 -0.00019 0.00076 0.00125 0.00000 14 5XX -0.00003 -0.00032 -0.00084 0.00140 0.00000 15 5YY -0.00003 -0.00032 -0.00084 0.00140 0.00000 16 5ZZ 0.00005 -0.00023 0.00079 0.00180 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00063 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.99600 0.00000 -0.28466 -0.00067 0.00000 21 2S 0.01516 0.00003 1.02246 0.00223 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.99104 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00002 0.00009 -0.00208 0.99082 0.00000 25 3S -0.02104 0.00001 0.07467 -0.00068 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.02850 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00003 -0.00043 -0.00083 0.02949 0.00000 29 4S 0.00168 -0.00033 -0.01720 0.00315 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.00830 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00001 0.00067 0.00299 -0.01057 0.00000 33 5XX 0.00754 0.00014 -0.01603 -0.00026 0.00000 34 5YY 0.00754 0.00014 -0.01603 -0.00026 0.00000 35 5ZZ 0.00753 0.00012 -0.01624 -0.00046 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.09744 -2.26405 -1.19606 -1.19606 -1.19433 1 1 Na 1S 0.00000 -0.24610 0.00000 0.00000 -0.00464 2 2S 0.00000 1.02655 0.00000 0.00000 0.01917 3 2PX 0.00000 0.00000 0.00000 0.99598 0.00000 4 2PY 0.00003 0.00000 0.99598 0.00000 0.00000 5 2PZ 0.00000 -0.01889 0.00000 0.00000 0.99459 6 3S 0.00000 0.00420 0.00000 0.00000 -0.00521 7 3PX 0.00000 0.00000 0.00000 0.02234 0.00000 8 3PY 0.00062 0.00000 0.02234 0.00000 0.00000 9 3PZ 0.00000 -0.00268 0.00000 0.00000 0.01886 10 4S 0.00000 -0.00087 0.00000 0.00000 0.00172 11 4PX 0.00000 0.00000 0.00000 -0.00634 0.00000 12 4PY 0.00074 0.00000 -0.00634 0.00000 0.00000 13 4PZ 0.00000 0.00096 0.00000 0.00000 -0.00553 14 5XX 0.00000 0.00037 0.00000 0.00000 0.00185 15 5YY 0.00000 0.00037 0.00000 0.00000 0.00185 16 5ZZ 0.00000 -0.00076 0.00000 0.00000 -0.00735 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00427 0.00000 19 5YZ 0.00063 0.00000 -0.00427 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00011 0.00000 0.00000 0.00181 21 2S 0.00000 -0.00063 0.00000 0.00000 -0.00857 22 2PX 0.00000 0.00000 0.00000 -0.00067 0.00000 23 2PY 0.99104 0.00000 -0.00067 0.00000 0.00000 24 2PZ 0.00000 0.00046 0.00000 0.00000 0.00516 25 3S 0.00000 0.00007 0.00000 0.00000 0.01238 26 3PX 0.00000 0.00000 0.00000 0.00140 0.00000 27 3PY 0.02850 0.00000 0.00140 0.00000 0.00000 28 3PZ 0.00000 -0.00062 0.00000 0.00000 -0.01237 29 4S 0.00000 0.00194 0.00000 0.00000 0.00880 30 4PX 0.00000 0.00000 0.00000 0.00066 0.00000 31 4PY -0.00830 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-0.00955 38 5YZ 0.00000 -0.01572 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.34567 32 4PZ 0.00000 0.24180 33 5XX 0.00000 0.00239 0.00094 34 5YY 0.00000 0.00239 0.00094 0.00094 35 5ZZ 0.00000 -0.01171 0.00060 0.00060 0.00129 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 -0.00955 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00027 38 5YZ 0.00000 0.00000 0.00027 Full Mulliken population analysis: 1 2 3 4 5 1 1 Na 1S 2.11284 2 2S -0.11306 2.12683 3 2PX 0.00000 0.00000 1.98634 4 2PY 0.00000 0.00000 0.00000 1.98634 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.99832 6 3S 0.00000 -0.00595 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00748 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00748 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00340 10 4S -0.00001 0.00087 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00089 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00089 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 14 5XX 0.00000 0.00054 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00054 0.00000 0.00000 0.00000 16 5ZZ 0.00000 -0.00130 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 0.00001 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 0.00001 25 3S 0.00000 -0.00015 0.00000 0.00000 -0.00055 26 3PX 0.00000 0.00000 -0.00012 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.00012 0.00000 28 3PZ 0.00000 -0.00134 0.00000 0.00000 -0.00209 29 4S -0.00001 0.00013 0.00000 0.00000 -0.00019 30 4PX 0.00000 0.00000 -0.00084 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00084 0.00000 32 4PZ 0.00013 -0.00826 0.00000 0.00000 -0.00550 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 -0.00001 0.00000 0.00000 0.00014 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 0.12250 7 3PX 0.00000 0.00938 8 3PY 0.00000 0.00000 0.00938 9 3PZ 0.00000 0.00000 0.00000 0.02383 10 4S -0.01538 0.00000 0.00000 0.00000 0.00255 11 4PX 0.00000 0.00346 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00346 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00632 0.00000 14 5XX -0.00683 0.00000 0.00000 0.00000 0.00076 15 5YY -0.00683 0.00000 0.00000 0.00000 0.00076 16 5ZZ 0.01430 0.00000 0.00000 0.00000 -0.00150 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 -0.00002 0.00000 0.00000 0.00001 0.00000 21 2S 0.00079 0.00000 0.00000 -0.00039 -0.00013 22 2PX 0.00000 -0.00025 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00025 0.00000 0.00000 24 2PZ -0.00113 0.00000 0.00000 -0.00086 0.00005 25 3S -0.00436 0.00000 0.00000 0.00722 0.00165 26 3PX 0.00000 0.00885 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00885 0.00000 0.00000 28 3PZ 0.04163 0.00000 0.00000 0.02599 -0.00264 29 4S -0.01767 0.00000 0.00000 -0.00349 0.00349 30 4PX 0.00000 0.01714 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.01714 0.00000 0.00000 32 4PZ 0.06386 0.00000 0.00000 0.02587 -0.00504 33 5XX -0.00026 0.00000 0.00000 -0.00034 0.00002 34 5YY -0.00026 0.00000 0.00000 -0.00034 0.00002 35 5ZZ 0.00134 0.00000 0.00000 0.00096 -0.00018 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00007 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00007 0.00000 0.00000 11 12 13 14 15 11 4PX 0.00359 12 4PY 0.00000 0.00359 13 4PZ 0.00000 0.00000 0.00378 14 5XX 0.00000 0.00000 0.00000 0.00075 15 5YY 0.00000 0.00000 0.00000 0.00025 0.00075 16 5ZZ 0.00000 0.00000 0.00000 -0.00051 -0.00051 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 0.00008 0.00000 0.00000 22 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00012 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00029 0.00007 0.00007 26 3PX 0.00442 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00442 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00005 -0.00084 -0.00084 29 4S 0.00000 0.00000 0.00323 0.00054 0.00054 30 4PX 0.00989 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00989 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00098 -0.00321 -0.00321 33 5XX 0.00000 0.00000 0.00007 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00007 0.00000 0.00000 35 5ZZ 0.00000 0.00000 -0.00029 -0.00001 -0.00001 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00427 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00266 19 5YZ 0.00000 0.00000 0.00000 0.00266 20 2 Cl 1S 0.00003 0.00000 0.00000 0.00000 2.16051 21 2S -0.00102 0.00000 0.00000 0.00000 -0.16501 22 2PX 0.00000 0.00000 -0.00021 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00021 0.00000 24 2PZ -0.00077 0.00000 0.00000 0.00000 0.00000 25 3S 0.00947 0.00000 0.00000 0.00000 0.00050 26 3PX 0.00000 0.00000 0.00734 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00734 0.00000 28 3PZ 0.01611 0.00000 0.00000 0.00000 0.00000 29 4S 0.00330 0.00000 0.00000 0.00000 0.00247 30 4PX 0.00000 0.00000 0.01029 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.01029 0.00000 32 4PZ 0.01315 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00016 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00016 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00033 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 0.00009 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00009 0.00000 21 22 23 24 25 21 2S 2.39024 22 2PX 0.00000 2.11197 23 2PY 0.00000 0.00000 2.11197 24 2PZ 0.00000 0.00000 0.00000 2.10513 25 3S -0.14668 0.00000 0.00000 0.00000 1.17204 26 3PX 0.00000 -0.10257 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.10257 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.09696 0.00000 29 4S -0.07796 0.00000 0.00000 0.00000 0.43737 30 4PX 0.00000 -0.01730 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01730 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.01470 0.00000 33 5XX -0.00361 0.00000 0.00000 0.00000 -0.01479 34 5YY -0.00361 0.00000 0.00000 0.00000 -0.01479 35 5ZZ -0.00447 0.00000 0.00000 0.00000 -0.00765 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 0.93726 27 3PY 0.00000 0.93726 28 3PZ 0.00000 0.00000 0.89837 29 4S 0.00000 0.00000 0.00000 0.25554 30 4PX 0.35469 0.00000 0.00000 0.00000 0.34567 31 4PY 0.00000 0.35469 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.29013 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00421 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00421 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00326 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 0.34567 32 4PZ 0.00000 0.24180 33 5XX 0.00000 0.00000 0.00094 34 5YY 0.00000 0.00000 0.00031 0.00094 35 5ZZ 0.00000 0.00000 0.00020 0.00020 0.00129 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 0.00027 38 5YZ 0.00000 0.00000 0.00027 Gross orbital populations: 1 1 1 Na 1S 1.99990 2 2S 1.99886 3 2PX 1.99197 4 2PY 1.99197 5 2PZ 1.99332 6 3S 0.18571 7 3PX 0.04613 8 3PY 0.04613 9 3PZ 0.07553 10 4S -0.01472 11 4PX 0.02035 12 4PY 0.02035 13 4PZ 0.00172 14 5XX -0.00849 15 5YY -0.00849 16 5ZZ 0.05502 17 5XY 0.00000 18 5XZ 0.02018 19 5YZ 0.02018 20 2 Cl 1S 1.99864 21 2S 1.98823 22 2PX 1.99153 23 2PY 1.99153 24 2PZ 1.99078 25 3S 1.43972 26 3PX 1.20987 27 3PY 1.20987 28 3PZ 1.16757 29 4S 0.59561 30 4PX 0.71953 31 4PY 0.71953 32 4PZ 0.59600 33 5XX -0.02178 34 5YY -0.02178 35 5ZZ -0.01136 36 5XY 0.00000 37 5XZ 0.00045 38 5YZ 0.00045 Condensed to atoms (all electrons): 1 2 1 Na 10.166536 0.269065 2 Cl 0.269065 17.295334 Mulliken charges: 1 1 Na 0.564399 2 Cl -0.564399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.564399 2 Cl -0.564399 Electronic spatial extent (au): = 171.6670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -8.6625 Tot= 8.6625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3692 YY= -19.3692 ZZ= -11.1170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7507 YY= -2.7507 ZZ= 5.5015 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -38.6668 XYY= 0.0000 XXY= 0.0000 XXZ= -7.8055 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.8055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.2911 YYYY= -26.2911 ZZZZ= -119.4465 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7637 XXZZ= -27.7565 YYZZ= -27.7565 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.165429025792D+01 E-N=-1.568649405437D+03 KE= 6.203701025286D+02 Symmetry A1 KE= 5.063667489126D+02 Symmetry A2 KE=-5.759156915354D-51 Symmetry B1 KE= 5.700167680800D+01 Symmetry B2 KE= 5.700167680800D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.425073 136.907246 2 O -38.524451 56.239076 3 O -9.340411 21.548692 4 O -7.099118 20.545101 5 O -7.097440 20.552401 6 O -7.097440 20.552401 7 O -2.264046 6.846187 8 O -1.196062 5.843364 9 O -1.196062 5.843364 10 O -1.194329 5.830842 11 O -0.683577 3.144256 12 O -0.241714 2.121976 13 O -0.223662 2.105074 14 O -0.223662 2.105074 15 V -0.076204 0.383482 16 V 0.000133 0.232788 17 V 0.000133 0.232788 18 V 0.026485 0.259662 19 V 0.062496 0.268451 20 V 0.115525 0.498748 21 V 0.115525 0.498748 22 V 0.171061 0.722500 23 V 0.330822 0.614195 24 V 0.330823 0.614195 25 V 0.340327 0.857318 26 V 0.340327 0.857318 27 V 0.425754 1.198321 28 V 0.487135 0.955728 29 V 0.569152 2.758719 30 V 0.569152 2.758719 31 V 0.599962 2.380566 32 V 0.687899 2.641531 33 V 0.984420 2.625012 34 V 0.984421 2.625012 35 V 1.031680 2.645124 36 V 1.031680 2.645124 37 V 1.189744 2.709612 38 V 4.361088 14.940516 Total kinetic energy from orbitals= 6.203701025286D+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: na cl optimisation 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 Na 1 S Cor( 1S) 2.00000 -38.39231 2 Na 1 S Cor( 2S) 1.99995 -2.39172 3 Na 1 S Val( 3S) 0.08674 -0.02700 4 Na 1 S Ryd( 5S) 0.00023 0.27320 5 Na 1 S Ryd( 4S) 0.00000 0.26794 6 Na 1 px Cor( 2p) 1.99996 -1.19591 7 Na 1 px Val( 3p) 0.02308 0.02252 8 Na 1 px Ryd( 4p) 0.00009 0.09541 9 Na 1 py Cor( 2p) 1.99996 -1.19591 10 Na 1 py Val( 3p) 0.02308 0.02252 11 Na 1 py Ryd( 4p) 0.00009 0.09541 12 Na 1 pz Cor( 2p) 1.99931 -1.19178 13 Na 1 pz Val( 3p) 0.00866 0.06663 14 Na 1 pz Ryd( 4p) 0.00159 0.12586 15 Na 1 dxy Ryd( 3d) 0.00000 0.33224 16 Na 1 dxz Ryd( 3d) 0.00172 0.37238 17 Na 1 dyz Ryd( 3d) 0.00172 0.37238 18 Na 1 dx2y2 Ryd( 3d) 0.00000 0.33224 19 Na 1 dz2 Ryd( 3d) 0.00052 0.54013 20 Cl 2 S Cor( 1S) 2.00000 -100.77901 21 Cl 2 S Cor( 2S) 1.99998 -9.63031 22 Cl 2 S Val( 3S) 1.98711 -1.03123 23 Cl 2 S Ryd( 4S) 0.00014 0.99002 24 Cl 2 S Ryd( 5S) 0.00000 3.99674 25 Cl 2 px Cor( 2p) 2.00000 -7.09473 26 Cl 2 px Val( 3p) 1.97477 -0.22291 27 Cl 2 px Ryd( 4p) 0.00001 0.56452 28 Cl 2 py Cor( 2p) 2.00000 -7.09473 29 Cl 2 py Val( 3p) 1.97477 -0.22291 30 Cl 2 py Ryd( 4p) 0.00001 0.56452 31 Cl 2 pz Cor( 2p) 1.99998 -7.09629 32 Cl 2 pz Val( 3p) 1.91489 -0.23943 33 Cl 2 pz Ryd( 4p) 0.00006 0.64732 34 Cl 2 dxy Ryd( 3d) 0.00000 0.98300 35 Cl 2 dxz Ryd( 3d) 0.00038 0.99838 36 Cl 2 dyz Ryd( 3d) 0.00038 0.99838 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.98300 38 Cl 2 dz2 Ryd( 3d) 0.00082 1.03394 WARNING: Population inversion found on atom Na 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Na 1 0.85330 9.99918 0.14156 0.00596 10.14670 Cl 2 -0.85330 9.99996 7.85154 0.00180 17.85330 ======================================================================= * Total * 0.00000 19.99914 7.99310 0.00776 28.00000 Natural Population -------------------------------------------------------- Core 19.99914 ( 99.9957% of 20) Valence 7.99310 ( 99.9137% of 8) Natural Minimal Basis 27.99224 ( 99.9723% of 28) Natural Rydberg Basis 0.00776 ( 0.0277% of 28) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Na 1 [core]3S( 0.09)3p( 0.05) Cl 2 [core]3S( 1.99)3p( 5.86) 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 27.85243 0.14757 10 0 0 4 0 0 0.28 2(2) 1.90 27.85243 0.14757 10 0 0 4 0 0 0.28 3(1) 1.80 27.85243 0.14757 10 0 0 4 0 0 0.28 4(2) 1.80 27.85243 0.14757 10 0 0 4 0 0 0.28 5(1) 1.70 27.85243 0.14757 10 0 0 4 0 0 0.28 6(2) 1.70 27.85243 0.14757 10 0 0 4 0 0 0.28 7(1) 1.60 27.85243 0.14757 10 0 0 4 0 0 0.28 8(2) 1.60 27.85243 0.14757 10 0 0 4 0 0 0.28 9(1) 1.50 27.85243 0.14757 10 0 0 4 0 0 0.28 10(2) 1.50 27.85243 0.14757 10 0 0 4 0 0 0.28 11(1) 1.90 27.85243 0.14757 10 0 0 4 0 0 0.28 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99914 ( 99.996% of 20) Valence Lewis 7.85329 ( 98.166% of 8) ================== ============================ Total Lewis 27.85243 ( 99.473% of 28) ----------------------------------------------------- Valence non-Lewis 0.14738 ( 0.526% of 28) Rydberg non-Lewis 0.00019 ( 0.001% of 28) ================== ============================ Total non-Lewis 0.14757 ( 0.527% of 28) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Na 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 2. (1.99995) CR ( 2)Na 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 3. (1.99996) CR ( 3)Na 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 4. (1.99996) CR ( 4)Na 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 5. (1.99931) CR ( 5)Na 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 6. (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 7. (1.99998) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (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 9. (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 10. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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 11. (0.09240) LP*( 1)Na 1 s( 93.61%)p 0.06( 5.89%)d 0.01( 0.50%) 0.0000 0.0000 0.9675 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2049 -0.1301 0.0000 0.0000 0.0000 0.0000 0.0705 12. (0.02485) LP*( 2)Na 1 s( 0.00%)p 1.00( 93.22%)d 0.07( 6.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9637 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2604 0.0000 0.0000 0.0000 13. (0.02485) LP*( 3)Na 1 s( 0.00%)p 1.00( 93.22%)d 0.07( 6.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9637 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.2604 0.0000 0.0000 14. (0.00529) LP*( 4)Na 1 s( 8.76%)p10.37( 90.83%)d 0.05( 0.42%) 0.0000 0.0000 0.2154 0.2029 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9508 0.0655 0.0000 0.0000 0.0000 0.0000 -0.0645 15. (1.99476) LP ( 1)Cl 2 s( 91.26%)p 0.10( 8.74%)d 0.00( 0.00%) 0.0000 0.0000 0.9553 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2956 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0003 16. (1.97515) 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 0.9999 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0000 17. (1.97515) 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 0.9999 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 18. (1.90823) LP ( 4)Cl 2 s( 8.74%)p10.44( 91.22%)d 0.00( 0.04%) 0.0000 0.0001 0.2955 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9551 0.0037 0.0000 0.0000 0.0000 0.0000 0.0205 19. (0.00004) RY*( 1)Na 1 s( 0.00%)p 1.00( 10.00%)d 9.00( 90.00%) 20. (0.00004) RY*( 2)Na 1 s( 0.00%)p 1.00( 10.00%)d 9.00( 90.00%) 21. (0.00005) RY*( 3)Na 1 s( 10.77%)p 0.23( 2.45%)d 8.06( 86.78%) 22. (0.00000) RY*( 4)Na 1 s( 85.81%)p 0.03( 2.62%)d 0.13( 11.58%) 23. (0.00001) RY*( 5)Na 1 s( 1.36%)p72.23( 98.20%)d 0.32( 0.44%) 24. (0.00000) RY*( 6)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7)Na 1 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.22%) 26. (0.00000) RY*( 8)Na 1 s( 99.70%)p 0.00( 0.01%)d 0.00( 0.29%) 27. (0.00000) RY*( 9)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(10)Na 1 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.22%) 29. (0.00003) RY*( 1)Cl 2 s( 7.44%)p 1.35( 10.02%)d11.09( 82.54%) 30. (0.00001) RY*( 2)Cl 2 s( 1.13%)p79.59( 89.80%)d 8.04( 9.07%) 31. (0.00000) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5)Cl 2 s( 99.35%)p 0.00( 0.21%)d 0.00( 0.44%) 34. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 36. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 37. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(10)Cl 2 s( 92.07%)p 0.00( 0.02%)d 0.09( 7.91%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Cl 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold from unit 1 to unit 2 None above threshold from unit 2 to unit 1 6. CR ( 1)Cl 2 / 11. LP*( 1)Na 1 0.16 100.81 0.116 6. CR ( 1)Cl 2 / 14. LP*( 4)Na 1 0.18 100.84 0.122 7. CR ( 2)Cl 2 / 11. LP*( 1)Na 1 1.33 9.66 0.103 7. CR ( 2)Cl 2 / 14. LP*( 4)Na 1 1.30 9.69 0.100 10. CR ( 5)Cl 2 / 11. LP*( 1)Na 1 0.16 7.12 0.031 15. LP ( 1)Cl 2 / 11. LP*( 1)Na 1 3.85 0.98 0.056 15. LP ( 1)Cl 2 / 14. LP*( 4)Na 1 3.67 1.01 0.054 16. LP ( 2)Cl 2 / 12. LP*( 2)Na 1 4.45 0.28 0.031 16. LP ( 2)Cl 2 / 19. RY*( 1)Na 1 0.27 0.55 0.011 16. LP ( 2)Cl 2 / 25. RY*( 7)Na 1 0.18 0.33 0.007 17. LP ( 3)Cl 2 / 13. LP*( 3)Na 1 4.45 0.28 0.031 17. LP ( 3)Cl 2 / 20. RY*( 2)Na 1 0.27 0.55 0.011 17. LP ( 3)Cl 2 / 28. RY*( 10)Na 1 0.18 0.33 0.007 18. LP ( 4)Cl 2 / 11. LP*( 1)Na 1 22.07 0.34 0.078 18. LP ( 4)Cl 2 / 14. LP*( 4)Na 1 4.55 0.37 0.038 18. LP ( 4)Cl 2 / 21. RY*( 3)Na 1 0.52 0.77 0.018 18. LP ( 4)Cl 2 / 23. RY*( 5)Na 1 0.51 0.43 0.014 within unit 2 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Na) 1. CR ( 1)Na 1 2.00000 -38.39231 2. CR ( 2)Na 1 1.99995 -2.39172 3. CR ( 3)Na 1 1.99996 -1.19591 4. CR ( 4)Na 1 1.99996 -1.19591 5. CR ( 5)Na 1 1.99931 -1.19178 11. LP*( 1)Na 1 0.09240 0.02728 12. LP*( 2)Na 1 0.02485 0.05208 13. LP*( 3)Na 1 0.02485 0.05208 14. LP*( 4)Na 1 0.00529 0.05673 19. RY*( 1)Na 1 0.00004 0.33089 20. RY*( 2)Na 1 0.00004 0.33089 21. RY*( 3)Na 1 0.00005 0.44805 22. RY*( 4)Na 1 0.00000 0.32642 23. RY*( 5)Na 1 0.00001 0.11224 24. RY*( 6)Na 1 0.00000 0.33224 25. RY*( 7)Na 1 0.00000 0.10734 26. RY*( 8)Na 1 0.00000 0.27604 27. RY*( 9)Na 1 0.00000 0.33224 28. RY*( 10)Na 1 0.00000 0.10734 ------------------------------- Total Lewis 9.99918 ( 98.5461%) Valence non-Lewis 0.14738 ( 1.4525%) Rydberg non-Lewis 0.00014 ( 0.0014%) ------------------------------- Total unit 1 10.14670 (100.0000%) Charge unit 1 0.85330 Molecular unit 2 (Cl) 6. CR ( 1)Cl 2 2.00000 -100.77901 14(r),11(r) 7. CR ( 2)Cl 2 1.99998 -9.63032 11(r),14(r) 8. CR ( 3)Cl 2 2.00000 -7.09473 9. CR ( 4)Cl 2 2.00000 -7.09473 10. CR ( 5)Cl 2 1.99998 -7.09629 11(r) 15. LP ( 1)Cl 2 1.99476 -0.95340 11(r),14(r) 16. LP ( 2)Cl 2 1.97515 -0.22298 12(r),19(r),25(r) 17. LP ( 3)Cl 2 1.97515 -0.22298 13(r),20(r),28(r) 18. LP ( 4)Cl 2 1.90823 -0.31750 11(r),14(r),21(r),23(r) 29. RY*( 1)Cl 2 0.00003 0.92104 30. RY*( 2)Cl 2 0.00001 0.73847 31. RY*( 3)Cl 2 0.00000 0.56453 32. RY*( 4)Cl 2 0.00000 0.56453 33. RY*( 5)Cl 2 0.00000 3.94572 34. RY*( 6)Cl 2 0.00000 0.98300 35. RY*( 7)Cl 2 0.00000 0.99845 36. RY*( 8)Cl 2 0.00000 0.99845 37. RY*( 9)Cl 2 0.00000 0.98300 38. RY*( 10)Cl 2 0.00000 1.06305 ------------------------------- Total Lewis 17.85325 ( 99.9998%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00004 ( 0.0002%) ------------------------------- Total unit 2 17.85330 (100.0000%) Charge unit 2 -0.85330 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|6-31G(d,p)|Cl1Na1|JC5516|24 -Feb-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||na cl optimisation||0,1|Na,-3.0412292193, 0.51083591,0.|Cl,-5.4168821807,0.51083591,0.||Version=EM64W-G09RevD.01 |State=1-SG|HF=-622.5602979|RMSD=8.479e-009|RMSF=3.119e-008|Dipole=3.4 080865,0.,0.|Quadrupole=4.0902036,-2.0451018,-2.0451018,0.,0.,0.|PG=C* V [C*(Na1Cl1)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 24 17:27:15 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: "\\icnas4.cc.ic.ac.uk\jc5516\1styearlab\jcounte_nacl_optf_pop.chk" ------------------ na cl optimisation ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Na,0,-3.0412292193,0.51083591,0. Cl,0,-5.4168821807,0.51083591,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3757 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 11 0 -3.041229 0.510836 0.000000 2 17 0 -5.416882 0.510836 0.000000 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.442361 2 17 0 0.000000 0.000000 0.933292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4558473 6.4558473 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.6542902579 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.77D-02 NBF= 20 2 8 8 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 20 2 8 8 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\1styearlab\jcounte_nacl_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1163957. 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) = -622.560297854 A.U. after 1 cycles NFock= 1 Conv=0.83D-09 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 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=1138358. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 5.02D+01 5.60D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 5.02D+00 8.35D-01. 6 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.15D-01 1.39D-01. 6 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 6.40D-04 1.07D-02. 6 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 4.64D-06 7.92D-04. 4 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 8.93D-09 3.99D-05. 3 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 2.15D-11 2.12D-06. 1 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 6.20D-14 7.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 25.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.42507 -38.52445 -9.34041 -7.09912 -7.09744 Alpha occ. eigenvalues -- -7.09744 -2.26405 -1.19606 -1.19606 -1.19433 Alpha occ. eigenvalues -- -0.68358 -0.24171 -0.22366 -0.22366 Alpha virt. eigenvalues -- -0.07620 0.00013 0.00013 0.02649 0.06250 Alpha virt. eigenvalues -- 0.11553 0.11553 0.17106 0.33082 0.33082 Alpha virt. eigenvalues -- 0.34033 0.34033 0.42575 0.48713 0.56915 Alpha virt. eigenvalues -- 0.56915 0.59996 0.68790 0.98442 0.98442 Alpha virt. eigenvalues -- 1.03168 1.03168 1.18974 4.36109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.42507 -38.52445 -9.34041 -7.09912 -7.09744 1 1 Na 1S 0.00000 0.99774 -0.00002 0.00005 0.00000 2 2S -0.00002 0.00964 0.00049 -0.00112 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00001 -0.00006 0.00017 -0.00029 0.00000 6 3S 0.00004 -0.00050 0.00363 -0.00866 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00062 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00003 0.00036 0.00307 -0.00309 0.00000 10 4S -0.00011 0.00019 0.00050 0.00303 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00074 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00010 -0.00019 0.00076 0.00125 0.00000 14 5XX -0.00003 -0.00032 -0.00084 0.00140 0.00000 15 5YY -0.00003 -0.00032 -0.00084 0.00140 0.00000 16 5ZZ 0.00005 -0.00023 0.00079 0.00180 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00063 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.99600 0.00000 -0.28466 -0.00067 0.00000 21 2S 0.01516 0.00003 1.02246 0.00223 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.99104 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00002 0.00009 -0.00208 0.99082 0.00000 25 3S -0.02104 0.00001 0.07467 -0.00068 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.02850 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00003 -0.00043 -0.00083 0.02949 0.00000 29 4S 0.00168 -0.00033 -0.01720 0.00315 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.00830 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00001 0.00067 0.00299 -0.01057 0.00000 33 5XX 0.00754 0.00014 -0.01603 -0.00026 0.00000 34 5YY 0.00754 0.00014 -0.01603 -0.00026 0.00000 35 5ZZ 0.00753 0.00012 -0.01624 -0.00046 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.09744 -2.26405 -1.19606 -1.19606 -1.19433 1 1 Na 1S 0.00000 -0.24610 0.00000 0.00000 -0.00464 2 2S 0.00000 1.02655 0.00000 0.00000 0.01917 3 2PX 0.00000 0.00000 0.99598 0.00000 0.00000 4 2PY 0.00003 0.00000 0.00000 0.99598 0.00000 5 2PZ 0.00000 -0.01889 0.00000 0.00000 0.99459 6 3S 0.00000 0.00420 0.00000 0.00000 -0.00521 7 3PX 0.00000 0.00000 0.02234 0.00000 0.00000 8 3PY 0.00062 0.00000 0.00000 0.02234 0.00000 9 3PZ 0.00000 -0.00268 0.00000 0.00000 0.01886 10 4S 0.00000 -0.00087 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19 20 16 5ZZ 0.00427 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00266 19 5YZ 0.00000 0.00000 0.00000 0.00266 20 2 Cl 1S 0.00003 0.00000 0.00000 0.00000 2.16051 21 2S -0.00102 0.00000 0.00000 0.00000 -0.16501 22 2PX 0.00000 0.00000 -0.00021 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00021 0.00000 24 2PZ -0.00077 0.00000 0.00000 0.00000 0.00000 25 3S 0.00947 0.00000 0.00000 0.00000 0.00050 26 3PX 0.00000 0.00000 0.00734 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00734 0.00000 28 3PZ 0.01611 0.00000 0.00000 0.00000 0.00000 29 4S 0.00330 0.00000 0.00000 0.00000 0.00247 30 4PX 0.00000 0.00000 0.01029 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.01029 0.00000 32 4PZ 0.01315 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00016 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00016 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00033 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 0.00009 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00009 0.00000 21 22 23 24 25 21 2S 2.39024 22 2PX 0.00000 2.11197 23 2PY 0.00000 0.00000 2.11197 24 2PZ 0.00000 0.00000 0.00000 2.10513 25 3S -0.14668 0.00000 0.00000 0.00000 1.17204 26 3PX 0.00000 -0.10257 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.10257 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.09696 0.00000 29 4S -0.07796 0.00000 0.00000 0.00000 0.43737 30 4PX 0.00000 -0.01730 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01730 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.01470 0.00000 33 5XX -0.00361 0.00000 0.00000 0.00000 -0.01479 34 5YY -0.00361 0.00000 0.00000 0.00000 -0.01479 35 5ZZ -0.00447 0.00000 0.00000 0.00000 -0.00765 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 0.93726 27 3PY 0.00000 0.93726 28 3PZ 0.00000 0.00000 0.89837 29 4S 0.00000 0.00000 0.00000 0.25554 30 4PX 0.35469 0.00000 0.00000 0.00000 0.34567 31 4PY 0.00000 0.35469 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.29013 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00421 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00421 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00326 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 0.34567 32 4PZ 0.00000 0.24180 33 5XX 0.00000 0.00000 0.00094 34 5YY 0.00000 0.00000 0.00031 0.00094 35 5ZZ 0.00000 0.00000 0.00020 0.00020 0.00129 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 0.00027 38 5YZ 0.00000 0.00000 0.00027 Gross orbital populations: 1 1 1 Na 1S 1.99990 2 2S 1.99886 3 2PX 1.99197 4 2PY 1.99197 5 2PZ 1.99332 6 3S 0.18571 7 3PX 0.04613 8 3PY 0.04613 9 3PZ 0.07553 10 4S -0.01472 11 4PX 0.02035 12 4PY 0.02035 13 4PZ 0.00172 14 5XX -0.00849 15 5YY -0.00849 16 5ZZ 0.05502 17 5XY 0.00000 18 5XZ 0.02018 19 5YZ 0.02018 20 2 Cl 1S 1.99864 21 2S 1.98823 22 2PX 1.99153 23 2PY 1.99153 24 2PZ 1.99078 25 3S 1.43972 26 3PX 1.20987 27 3PY 1.20987 28 3PZ 1.16757 29 4S 0.59561 30 4PX 0.71953 31 4PY 0.71953 32 4PZ 0.59600 33 5XX -0.02178 34 5YY -0.02178 35 5ZZ -0.01136 36 5XY 0.00000 37 5XZ 0.00045 38 5YZ 0.00045 Condensed to atoms (all electrons): 1 2 1 Na 10.166536 0.269065 2 Cl 0.269065 17.295334 Mulliken charges: 1 1 Na 0.564399 2 Cl -0.564399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.564399 2 Cl -0.564399 APT charges: 1 1 Na 0.756894 2 Cl -0.756894 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Na 0.756894 2 Cl -0.756894 Electronic spatial extent (au): = 171.6670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -8.6625 Tot= 8.6625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3692 YY= -19.3692 ZZ= -11.1170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7507 YY= -2.7507 ZZ= 5.5015 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -38.6668 XYY= 0.0000 XXY= 0.0000 XXZ= -7.8055 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.8055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.2911 YYYY= -26.2911 ZZZZ= -119.4465 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7637 XXZZ= -27.7565 YYZZ= -27.7565 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.165429025792D+01 E-N=-1.568649405758D+03 KE= 6.203701026472D+02 Symmetry A1 KE= 5.063667490180D+02 Symmetry A2 KE= 6.363262926249D-51 Symmetry B1 KE= 5.700167681460D+01 Symmetry B2 KE= 5.700167681460D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.425073 136.907246 2 O -38.524451 56.239076 3 O -9.340411 21.548692 4 O -7.099118 20.545101 5 O -7.097440 20.552401 6 O -7.097440 20.552401 7 O -2.264046 6.846187 8 O -1.196062 5.843364 9 O -1.196062 5.843364 10 O -1.194329 5.830842 11 O -0.683577 3.144256 12 O -0.241714 2.121976 13 O -0.223662 2.105074 14 O -0.223662 2.105074 15 V -0.076204 0.383482 16 V 0.000133 0.232788 17 V 0.000133 0.232788 18 V 0.026485 0.259662 19 V 0.062496 0.268451 20 V 0.115525 0.498748 21 V 0.115525 0.498748 22 V 0.171061 0.722500 23 V 0.330822 0.614195 24 V 0.330823 0.614195 25 V 0.340327 0.857318 26 V 0.340327 0.857318 27 V 0.425754 1.198321 28 V 0.487135 0.955728 29 V 0.569152 2.758719 30 V 0.569152 2.758719 31 V 0.599962 2.380566 32 V 0.687898 2.641531 33 V 0.984420 2.625012 34 V 0.984421 2.625012 35 V 1.031680 2.645124 36 V 1.031680 2.645124 37 V 1.189744 2.709612 38 V 4.361088 14.940516 Total kinetic energy from orbitals= 6.203701026472D+02 Exact polarizability: 19.801 0.000 19.801 0.000 0.000 37.186 Approx polarizability: 20.704 0.000 20.704 0.000 0.000 47.670 ******************************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: na cl optimisation 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 Na 1 S Cor( 1S) 2.00000 -38.39231 2 Na 1 S Cor( 2S) 1.99995 -2.39172 3 Na 1 S Val( 3S) 0.08674 -0.02700 4 Na 1 S Ryd( 5S) 0.00023 0.27320 5 Na 1 S Ryd( 4S) 0.00000 0.26794 6 Na 1 px Cor( 2p) 1.99996 -1.19591 7 Na 1 px Val( 3p) 0.02308 0.02252 8 Na 1 px Ryd( 4p) 0.00009 0.09541 9 Na 1 py Cor( 2p) 1.99996 -1.19591 10 Na 1 py Val( 3p) 0.02308 0.02252 11 Na 1 py Ryd( 4p) 0.00009 0.09541 12 Na 1 pz Cor( 2p) 1.99931 -1.19178 13 Na 1 pz Val( 3p) 0.00866 0.06663 14 Na 1 pz Ryd( 4p) 0.00159 0.12586 15 Na 1 dxy Ryd( 3d) 0.00000 0.33224 16 Na 1 dxz Ryd( 3d) 0.00172 0.37238 17 Na 1 dyz Ryd( 3d) 0.00172 0.37238 18 Na 1 dx2y2 Ryd( 3d) 0.00000 0.33224 19 Na 1 dz2 Ryd( 3d) 0.00052 0.54013 20 Cl 2 S Cor( 1S) 2.00000 -100.77901 21 Cl 2 S Cor( 2S) 1.99998 -9.63031 22 Cl 2 S Val( 3S) 1.98711 -1.03123 23 Cl 2 S Ryd( 4S) 0.00014 0.99002 24 Cl 2 S Ryd( 5S) 0.00000 3.99674 25 Cl 2 px Cor( 2p) 2.00000 -7.09473 26 Cl 2 px Val( 3p) 1.97477 -0.22291 27 Cl 2 px Ryd( 4p) 0.00001 0.56452 28 Cl 2 py Cor( 2p) 2.00000 -7.09473 29 Cl 2 py Val( 3p) 1.97477 -0.22291 30 Cl 2 py Ryd( 4p) 0.00001 0.56452 31 Cl 2 pz Cor( 2p) 1.99998 -7.09629 32 Cl 2 pz Val( 3p) 1.91489 -0.23943 33 Cl 2 pz Ryd( 4p) 0.00006 0.64732 34 Cl 2 dxy Ryd( 3d) 0.00000 0.98300 35 Cl 2 dxz Ryd( 3d) 0.00038 0.99838 36 Cl 2 dyz Ryd( 3d) 0.00038 0.99838 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.98300 38 Cl 2 dz2 Ryd( 3d) 0.00082 1.03394 WARNING: Population inversion found on atom Na 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Na 1 0.85330 9.99918 0.14156 0.00596 10.14670 Cl 2 -0.85330 9.99996 7.85154 0.00180 17.85330 ======================================================================= * Total * 0.00000 19.99914 7.99310 0.00776 28.00000 Natural Population -------------------------------------------------------- Core 19.99914 ( 99.9957% of 20) Valence 7.99310 ( 99.9137% of 8) Natural Minimal Basis 27.99224 ( 99.9723% of 28) Natural Rydberg Basis 0.00776 ( 0.0277% of 28) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Na 1 [core]3S( 0.09)3p( 0.05) Cl 2 [core]3S( 1.99)3p( 5.86) 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 27.85243 0.14757 10 0 0 4 0 0 0.28 2(2) 1.90 27.85243 0.14757 10 0 0 4 0 0 0.28 3(1) 1.80 27.85243 0.14757 10 0 0 4 0 0 0.28 4(2) 1.80 27.85243 0.14757 10 0 0 4 0 0 0.28 5(1) 1.70 27.85243 0.14757 10 0 0 4 0 0 0.28 6(2) 1.70 27.85243 0.14757 10 0 0 4 0 0 0.28 7(1) 1.60 27.85243 0.14757 10 0 0 4 0 0 0.28 8(2) 1.60 27.85243 0.14757 10 0 0 4 0 0 0.28 9(1) 1.50 27.85243 0.14757 10 0 0 4 0 0 0.28 10(2) 1.50 27.85243 0.14757 10 0 0 4 0 0 0.28 11(1) 1.90 27.85243 0.14757 10 0 0 4 0 0 0.28 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99914 ( 99.996% of 20) Valence Lewis 7.85329 ( 98.166% of 8) ================== ============================ Total Lewis 27.85243 ( 99.473% of 28) ----------------------------------------------------- Valence non-Lewis 0.14738 ( 0.526% of 28) Rydberg non-Lewis 0.00019 ( 0.001% of 28) ================== ============================ Total non-Lewis 0.14757 ( 0.527% of 28) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Na 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 2. (1.99995) CR ( 2)Na 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 3. (1.99996) CR ( 3)Na 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 4. (1.99996) CR ( 4)Na 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 5. (1.99931) CR ( 5)Na 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 6. (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 7. (1.99998) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (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 9. (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 10. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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 11. (0.09240) LP*( 1)Na 1 s( 93.61%)p 0.06( 5.89%)d 0.01( 0.50%) 0.0000 0.0000 0.9675 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2049 -0.1301 0.0000 0.0000 0.0000 0.0000 0.0705 12. (0.02485) LP*( 2)Na 1 s( 0.00%)p 1.00( 93.22%)d 0.07( 6.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9637 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2604 0.0000 0.0000 0.0000 13. (0.02485) LP*( 3)Na 1 s( 0.00%)p 1.00( 93.22%)d 0.07( 6.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9637 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.2604 0.0000 0.0000 14. (0.00529) LP*( 4)Na 1 s( 8.76%)p10.37( 90.83%)d 0.05( 0.42%) 0.0000 0.0000 0.2154 0.2029 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9508 0.0655 0.0000 0.0000 0.0000 0.0000 -0.0645 15. (1.99476) LP ( 1)Cl 2 s( 91.26%)p 0.10( 8.74%)d 0.00( 0.00%) 0.0000 0.0000 0.9553 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2956 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0003 16. (1.97515) 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 0.9999 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0000 17. (1.97515) 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 0.9999 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 18. (1.90823) LP ( 4)Cl 2 s( 8.74%)p10.44( 91.22%)d 0.00( 0.04%) 0.0000 0.0001 0.2955 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9551 0.0037 0.0000 0.0000 0.0000 0.0000 0.0205 19. (0.00004) RY*( 1)Na 1 s( 0.00%)p 1.00( 10.00%)d 9.00( 90.00%) 20. (0.00004) RY*( 2)Na 1 s( 0.00%)p 1.00( 10.00%)d 9.00( 90.00%) 21. (0.00005) RY*( 3)Na 1 s( 10.77%)p 0.23( 2.45%)d 8.06( 86.78%) 22. (0.00000) RY*( 4)Na 1 s( 85.81%)p 0.03( 2.62%)d 0.13( 11.58%) 23. (0.00001) RY*( 5)Na 1 s( 1.36%)p72.23( 98.20%)d 0.32( 0.44%) 24. (0.00000) RY*( 6)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7)Na 1 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.22%) 26. (0.00000) RY*( 8)Na 1 s( 99.70%)p 0.00( 0.01%)d 0.00( 0.29%) 27. (0.00000) RY*( 9)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(10)Na 1 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.22%) 29. (0.00003) RY*( 1)Cl 2 s( 7.44%)p 1.35( 10.02%)d11.09( 82.54%) 30. (0.00001) RY*( 2)Cl 2 s( 1.13%)p79.59( 89.80%)d 8.04( 9.07%) 31. (0.00000) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 5)Cl 2 s( 99.35%)p 0.00( 0.21%)d 0.00( 0.44%) 34. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 36. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 37. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(10)Cl 2 s( 92.07%)p 0.00( 0.02%)d 0.09( 7.91%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Cl 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold from unit 1 to unit 2 None above threshold from unit 2 to unit 1 6. CR ( 1)Cl 2 / 11. LP*( 1)Na 1 0.16 100.81 0.116 6. CR ( 1)Cl 2 / 14. LP*( 4)Na 1 0.18 100.84 0.122 7. CR ( 2)Cl 2 / 11. LP*( 1)Na 1 1.33 9.66 0.103 7. CR ( 2)Cl 2 / 14. LP*( 4)Na 1 1.30 9.69 0.100 10. CR ( 5)Cl 2 / 11. LP*( 1)Na 1 0.16 7.12 0.031 15. LP ( 1)Cl 2 / 11. LP*( 1)Na 1 3.85 0.98 0.056 15. LP ( 1)Cl 2 / 14. LP*( 4)Na 1 3.67 1.01 0.054 16. LP ( 2)Cl 2 / 12. LP*( 2)Na 1 4.45 0.28 0.031 16. LP ( 2)Cl 2 / 19. RY*( 1)Na 1 0.27 0.55 0.011 16. LP ( 2)Cl 2 / 25. RY*( 7)Na 1 0.18 0.33 0.007 17. LP ( 3)Cl 2 / 13. LP*( 3)Na 1 4.45 0.28 0.031 17. LP ( 3)Cl 2 / 20. RY*( 2)Na 1 0.27 0.55 0.011 17. LP ( 3)Cl 2 / 28. RY*( 10)Na 1 0.18 0.33 0.007 18. LP ( 4)Cl 2 / 11. LP*( 1)Na 1 22.07 0.34 0.078 18. LP ( 4)Cl 2 / 14. LP*( 4)Na 1 4.55 0.37 0.038 18. LP ( 4)Cl 2 / 21. RY*( 3)Na 1 0.52 0.77 0.018 18. LP ( 4)Cl 2 / 23. RY*( 5)Na 1 0.51 0.43 0.014 within unit 2 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Na) 1. CR ( 1)Na 1 2.00000 -38.39231 2. CR ( 2)Na 1 1.99995 -2.39172 3. CR ( 3)Na 1 1.99996 -1.19591 4. CR ( 4)Na 1 1.99996 -1.19591 5. CR ( 5)Na 1 1.99931 -1.19178 11. LP*( 1)Na 1 0.09240 0.02728 12. LP*( 2)Na 1 0.02485 0.05208 13. LP*( 3)Na 1 0.02485 0.05208 14. LP*( 4)Na 1 0.00529 0.05673 19. RY*( 1)Na 1 0.00004 0.33089 20. RY*( 2)Na 1 0.00004 0.33089 21. RY*( 3)Na 1 0.00005 0.44805 22. RY*( 4)Na 1 0.00000 0.32642 23. RY*( 5)Na 1 0.00001 0.11224 24. RY*( 6)Na 1 0.00000 0.33224 25. RY*( 7)Na 1 0.00000 0.10734 26. RY*( 8)Na 1 0.00000 0.27604 27. RY*( 9)Na 1 0.00000 0.33224 28. RY*( 10)Na 1 0.00000 0.10734 ------------------------------- Total Lewis 9.99918 ( 98.5461%) Valence non-Lewis 0.14738 ( 1.4525%) Rydberg non-Lewis 0.00014 ( 0.0014%) ------------------------------- Total unit 1 10.14670 (100.0000%) Charge unit 1 0.85330 Molecular unit 2 (Cl) 6. CR ( 1)Cl 2 2.00000 -100.77901 14(r),11(r) 7. CR ( 2)Cl 2 1.99998 -9.63032 11(r),14(r) 8. CR ( 3)Cl 2 2.00000 -7.09473 9. CR ( 4)Cl 2 2.00000 -7.09473 10. CR ( 5)Cl 2 1.99998 -7.09629 11(r) 15. LP ( 1)Cl 2 1.99476 -0.95340 11(r),14(r) 16. LP ( 2)Cl 2 1.97515 -0.22298 12(r),19(r),25(r) 17. LP ( 3)Cl 2 1.97515 -0.22298 13(r),20(r),28(r) 18. LP ( 4)Cl 2 1.90823 -0.31750 11(r),14(r),21(r),23(r) 29. RY*( 1)Cl 2 0.00003 0.92104 30. RY*( 2)Cl 2 0.00001 0.73847 31. RY*( 3)Cl 2 0.00000 0.56453 32. RY*( 4)Cl 2 0.00000 0.56453 33. RY*( 5)Cl 2 0.00000 3.94572 34. RY*( 6)Cl 2 0.00000 0.98300 35. RY*( 7)Cl 2 0.00000 0.99845 36. RY*( 8)Cl 2 0.00000 0.99845 37. RY*( 9)Cl 2 0.00000 0.98300 38. RY*( 10)Cl 2 0.00000 1.06305 ------------------------------- Total Lewis 17.85325 ( 99.9998%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00004 ( 0.0002%) ------------------------------- Total unit 2 17.85330 (100.0000%) Charge unit 2 -0.85330 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 --- 0.0029 0.0031 0.0032 5.7023 5.7023 359.4134 Diagonal vibrational polarizability: 0.0000000 0.0000000 8.2876405 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 359.4134 Red. masses -- 26.6049 Frc consts -- 2.0249 IR Inten -- 39.7820 Atom AN X Y Z 1 11 0.00 0.00 0.84 2 17 0.00 0.00 -0.55 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 11 and mass 22.98977 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 57.95862 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 279.55141 279.55141 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.30983 Rotational constant (GHZ): 6.455847 Zero-point vibrational energy 2149.8 (Joules/Mol) 0.51381 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 517.12 (Kelvin) Zero-point correction= 0.000819 (Hartree/Particle) Thermal correction to Energy= 0.003530 Thermal correction to Enthalpy= 0.004474 Thermal correction to Gibbs Free Energy= -0.021589 Sum of electronic and zero-point Energies= -622.559479 Sum of electronic and thermal Energies= -622.556768 Sum of electronic and thermal Enthalpies= -622.555823 Sum of electronic and thermal Free Energies= -622.581887 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.215 6.524 54.855 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.092 Rotational 0.592 1.987 15.638 Vibrational 0.734 1.556 1.125 Vibration 1 0.734 1.556 1.125 Q Log10(Q) Ln(Q) Total Bot 0.851446D+10 9.930157 22.865032 Total V=0 0.202666D+11 10.306780 23.732238 Vib (Bot) 0.510171D+00 -0.292284 -0.673010 Vib (Bot) 1 0.510171D+00 -0.292284 -0.673010 Vib (V=0) 0.121433D+01 0.084338 0.194196 Vib (V=0) 1 0.121433D+01 0.084338 0.194196 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173433D+08 7.239132 16.668718 Rotational 0.962297D+03 2.983309 6.869324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000000054 0.000000000 0.000000000 2 17 -0.000000054 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000054 RMS 0.000000031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000054 RMS 0.000000054 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 0.06781 ITU= 0 Eigenvalues --- 0.06781 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48933 0.00000 0.00000 0.00000 0.00000 4.48933 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.179474D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|Cl1Na1|JC5516|24 -Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||na cl optimisation||0,1|Na,-3.0412292193,0.51083591,0.| Cl,-5.4168821807,0.51083591,0.||Version=EM64W-G09RevD.01|State=1-SG|HF =-622.5602979|RMSD=8.268e-010|RMSF=3.139e-008|Thermal=0.0035303|Dipole =3.4080866,0.,0.|DipoleDeriv=0.7523441,0.,0.,0.,0.7591696,0.,0.,0.,0.7 591696,-0.7523441,0.,0.,0.,-0.7591696,0.,0.,0.,-0.7591696|Polar=37.186 1345,0.,19.8011833,0.,0.,19.8011833|PG=C*V [C*(Na1Cl1)]|NImag=0||0.067 80754,0.,0.00001707,0.,0.,0.00001707,-0.06780754,0.,0.,0.06780754,0.,- 0.00001707,0.,0.,0.00001707,0.,0.,-0.00001707,0.,0.,0.00001707||-0.000 00005,0.,0.,0.00000005,0.,0.|||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 24 17:27:22 2017.