Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8120. 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 21-Feb-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\bl4818\Desktop\1styearlab\Cl2\Cl21496262opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- Cl2 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.58786 1.99681 0. Cl -4.56786 1.99681 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.98 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.587859 1.996805 0.000000 2 17 0 -4.567859 1.996805 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.990000 2 17 0 0.000000 0.000000 -0.990000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.3728505 7.3728505 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.2384915568 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.348532925 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60009-101.60009 -9.51656 -9.51656 -7.28404 Alpha occ. eigenvalues -- -7.28398 -7.26865 -7.26865 -7.26863 -7.26863 Alpha occ. eigenvalues -- -0.94906 -0.77075 -0.47972 -0.41386 -0.41386 Alpha occ. eigenvalues -- -0.30851 -0.30851 Alpha virt. eigenvalues -- -0.12225 0.31380 0.37177 0.38131 0.40764 Alpha virt. eigenvalues -- 0.40764 0.45520 0.45520 0.51889 0.69387 Alpha virt. eigenvalues -- 0.69387 0.77657 0.81340 0.81340 0.84564 Alpha virt. eigenvalues -- 0.84564 0.96078 0.96078 1.29033 4.09791 Alpha virt. eigenvalues -- 4.23654 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -101.60009-101.60009 -9.51656 -9.51656 -7.28404 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20128 -0.00153 2 2S 0.01072 0.01072 0.72275 0.72290 0.00550 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00512 -0.00491 0.70060 6 3S -0.01487 -0.01487 0.05266 0.05243 -0.00150 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00004 -0.00039 -0.00120 0.02064 10 4S 0.00127 0.00105 -0.00767 -0.01250 -0.00059 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00010 0.00000 0.00033 0.00303 -0.00613 14 5XX 0.00534 0.00535 -0.01201 -0.01163 0.00022 15 5YY 0.00534 0.00535 -0.01201 -0.01163 0.00022 16 5ZZ 0.00528 0.00540 -0.01207 -0.01067 0.00085 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 -0.20129 0.20128 -0.00153 21 2S -0.01072 0.01072 0.72275 -0.72290 0.00550 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 0.00512 -0.00491 -0.70060 25 3S 0.01487 -0.01487 0.05266 -0.05243 -0.00150 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00004 0.00039 -0.00120 -0.02064 29 4S -0.00127 0.00105 -0.00767 0.01250 -0.00059 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00010 0.00000 -0.00033 0.00303 0.00613 33 5XX -0.00534 0.00535 -0.01201 0.01163 0.00022 34 5YY -0.00534 0.00535 -0.01201 0.01163 0.00022 35 5ZZ -0.00528 0.00540 -0.01207 0.01067 0.00085 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28398 -7.26865 -7.26865 -7.26863 -7.26863 1 1 Cl 1S -0.00151 0.00000 0.00000 0.00000 0.00000 2 2S 0.00549 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70083 0.00000 0.00000 0.70091 4 2PY 0.00000 0.00000 0.70083 0.70091 0.00000 5 2PZ 0.70027 0.00000 0.00000 0.00000 0.00000 6 3S 0.00011 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01998 0.00000 0.00000 0.01963 8 3PY 0.00000 0.00000 0.01998 0.01963 0.00000 9 3PZ 0.02177 0.00000 0.00000 0.00000 0.00000 10 4S 0.00317 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00625 0.00000 0.00000 -0.00478 12 4PY 0.00000 0.00000 -0.00625 -0.00478 0.00000 13 4PZ -0.00731 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00021 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00021 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00196 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00035 0.00000 0.00000 -0.00028 19 5YZ 0.00000 0.00000 -0.00035 -0.00028 0.00000 20 2 Cl 1S 0.00151 0.00000 0.00000 0.00000 0.00000 21 2S -0.00549 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70083 0.00000 0.00000 0.70091 23 2PY 0.00000 0.00000 -0.70083 0.70091 0.00000 24 2PZ 0.70027 0.00000 0.00000 0.00000 0.00000 25 3S -0.00011 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01998 0.00000 0.00000 0.01963 27 3PY 0.00000 0.00000 -0.01998 0.01963 0.00000 28 3PZ 0.02177 0.00000 0.00000 0.00000 0.00000 29 4S -0.00317 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00625 0.00000 0.00000 -0.00478 31 4PY 0.00000 0.00000 0.00625 -0.00478 0.00000 32 4PZ -0.00731 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00021 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00021 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00196 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00035 0.00000 0.00000 0.00028 38 5YZ 0.00000 0.00000 -0.00035 0.00028 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.94906 -0.77075 -0.47972 -0.41386 -0.41386 1 1 Cl 1S 0.05677 0.06279 0.01858 0.00000 0.00000 2 2S -0.25410 -0.28216 -0.08637 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 5 2PZ 0.05786 -0.02997 -0.20355 0.00000 0.00000 6 3S 0.50508 0.58659 0.18481 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50513 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50513 9 3PZ -0.14069 0.06792 0.52094 0.00000 0.00000 10 4S 0.16863 0.26325 0.14613 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24186 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24186 13 4PZ -0.01567 0.00687 0.17454 0.00000 0.00000 14 5XX -0.01838 -0.00513 0.01274 0.00000 0.00000 15 5YY -0.01838 -0.00513 0.01274 0.00000 0.00000 16 5ZZ 0.04140 -0.01160 -0.05911 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03747 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03747 20 2 Cl 1S 0.05677 -0.06279 0.01858 0.00000 0.00000 21 2S -0.25410 0.28216 -0.08637 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 24 2PZ -0.05786 -0.02997 0.20355 0.00000 0.00000 25 3S 0.50508 -0.58659 0.18481 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50513 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50513 28 3PZ 0.14069 0.06792 -0.52094 0.00000 0.00000 29 4S 0.16863 -0.26325 0.14613 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24186 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24186 32 4PZ 0.01567 0.00687 -0.17454 0.00000 0.00000 33 5XX -0.01838 0.00513 0.01274 0.00000 0.00000 34 5YY -0.01838 0.00513 0.01274 0.00000 0.00000 35 5ZZ 0.04140 0.01160 -0.05911 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03747 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03747 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.30851 -0.30851 -0.12225 0.31380 0.37177 1 1 Cl 1S 0.00000 0.00000 -0.01993 -0.04996 -0.02713 2 2S 0.00000 0.00000 0.09120 0.06985 0.04723 3 2PX -0.21462 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21462 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21352 0.01828 0.18988 6 3S 0.00000 0.00000 -0.20936 -0.97223 -0.51592 7 3PX 0.56004 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.56004 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57124 -0.03007 -0.70743 10 4S 0.00000 0.00000 -0.38139 1.10283 0.26086 11 4PX 0.31534 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.31534 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.61428 0.05286 0.97102 14 5XX 0.00000 0.00000 -0.02197 -0.01267 -0.01544 15 5YY 0.00000 0.00000 -0.02197 -0.01267 -0.01544 16 5ZZ 0.00000 0.00000 0.05979 -0.22394 -0.06448 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01386 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01386 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01993 -0.04996 0.02713 21 2S 0.00000 0.00000 -0.09120 0.06985 -0.04723 22 2PX 0.21462 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21462 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21352 -0.01828 0.18988 25 3S 0.00000 0.00000 0.20936 -0.97223 0.51592 26 3PX -0.56004 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.56004 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57124 0.03007 -0.70743 29 4S 0.00000 0.00000 0.38139 1.10283 -0.26086 30 4PX -0.31534 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.31534 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.61428 -0.05286 0.97102 33 5XX 0.00000 0.00000 0.02197 -0.01267 0.01544 34 5YY 0.00000 0.00000 0.02197 -0.01267 0.01544 35 5ZZ 0.00000 0.00000 -0.05979 -0.22394 0.06448 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01386 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01386 0.00000 0.00000 0.00000 21 22 23 24 25 (SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.38131 0.40764 0.40764 0.45520 0.45520 1 1 Cl 1S -0.00776 0.00000 0.00000 0.00000 0.00000 2 2S 0.03864 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.21612 0.00000 0.20276 0.00000 4 2PY 0.00000 0.00000 -0.21612 0.00000 0.20276 5 2PZ 0.14784 0.00000 0.00000 0.00000 0.00000 6 3S -0.10997 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.82574 0.00000 -0.80330 0.00000 8 3PY 0.00000 0.00000 0.82574 0.00000 -0.80330 9 3PZ -0.65612 0.00000 0.00000 0.00000 0.00000 10 4S 0.21202 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.75733 0.00000 1.08138 0.00000 12 4PY 0.00000 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0.00000 0.00000 -0.00139 0.00001 0.00000 34 5YY 0.00000 0.00000 -0.00139 0.00000 0.00001 35 5ZZ 0.00000 0.00000 0.00739 -0.00006 -0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00239 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00239 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01133 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00319 19 5YZ 0.00000 0.00000 0.00000 0.00319 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16112 21 2S -0.00005 0.00000 0.00000 0.00000 -0.16548 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 24 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 25 3S 0.00298 0.00000 0.00000 0.00000 0.00060 26 3PX 0.00000 0.00000 0.00203 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00203 0.00000 28 3PZ 0.01186 0.00000 0.00000 0.00000 0.00000 29 4S 0.00051 0.00000 0.00000 0.00000 0.00235 30 4PX 0.00000 0.00000 0.00239 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00239 0.00000 32 4PZ 0.00739 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00006 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00006 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00165 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 0.00012 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00012 0.00000 21 22 23 24 25 21 2S 2.39380 22 2PX 0.00000 2.13537 23 2PY 0.00000 0.00000 2.13537 24 2PZ 0.00000 0.00000 0.00000 2.05387 25 3S -0.15729 0.00000 0.00000 0.00000 1.27864 26 3PX 0.00000 -0.12524 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12524 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05630 0.00000 29 4S -0.07378 0.00000 0.00000 0.00000 0.43855 30 4PX 0.00000 -0.01760 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01760 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00658 0.00000 33 5XX -0.00366 0.00000 0.00000 0.00000 -0.01646 34 5YY -0.00366 0.00000 0.00000 0.00000 -0.01646 35 5ZZ -0.00566 0.00000 0.00000 0.00000 0.00265 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13917 27 3PY 0.00000 1.13917 28 3PZ 0.00000 0.00000 0.59338 29 4S 0.00000 0.00000 0.00000 0.23864 30 4PX 0.37280 0.00000 0.00000 0.00000 0.31600 31 4PY 0.00000 0.37280 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.11651 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00285 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00285 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00545 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 0.31600 32 4PZ 0.00000 0.06171 33 5XX 0.00000 0.00000 0.00173 34 5YY 0.00000 0.00000 0.00058 0.00173 35 5ZZ 0.00000 0.00000 -0.00075 -0.00075 0.01133 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 0.00319 38 5YZ 0.00000 0.00000 0.00319 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98813 3 2PX 1.99299 4 2PY 1.99299 5 2PZ 1.98717 6 3S 1.49785 7 3PX 1.37013 8 3PY 1.37013 9 3PZ 0.80593 10 4S 0.53178 11 4PX 0.62916 12 4PY 0.62916 13 4PZ 0.21229 14 5XX -0.02366 15 5YY -0.02366 16 5ZZ 0.02550 17 5XY 0.00000 18 5XZ 0.00772 19 5YZ 0.00772 20 2 Cl 1S 1.99866 21 2S 1.98813 22 2PX 1.99299 23 2PY 1.99299 24 2PZ 1.98717 25 3S 1.49785 26 3PX 1.37013 27 3PY 1.37013 28 3PZ 0.80593 29 4S 0.53178 30 4PX 0.62916 31 4PY 0.62916 32 4PZ 0.21229 33 5XX -0.02366 34 5YY -0.02366 35 5ZZ 0.02550 36 5XY 0.00000 37 5XZ 0.00772 38 5YZ 0.00772 Condensed to atoms (all electrons): 1 2 1 Cl 16.990086 0.009914 2 Cl 0.009914 16.990086 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 173.3557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2678 YY= -25.2678 ZZ= -22.5746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8977 YY= -0.8977 ZZ= 1.7954 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.5216 YYYY= -27.5216 ZZZZ= -148.5030 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.1739 XXZZ= -33.9580 YYZZ= -33.9580 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.723849155682D+01 E-N=-2.341566693905D+03 KE= 9.177511549515D+02 Symmetry AG KE= 3.690882623771D+02 Symmetry B1G KE= 3.354525539146D-35 Symmetry B2G KE= 4.633538367314D+01 Symmetry B3G KE= 4.633538367314D+01 Symmetry AU KE= 9.247751047227D-35 Symmetry B1U KE= 3.649823379240D+02 Symmetry B2U KE= 4.550489365203D+01 Symmetry B3U KE= 4.550489365203D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.600089 136.906951 2 (SGG)--O -101.600086 136.907401 3 (SGG)--O -9.516561 21.548243 4 (SGU)--O -9.516561 21.548154 5 (SGG)--O -7.284035 20.543664 6 (SGU)--O -7.283983 20.529223 7 (PIG)--O -7.268653 20.555151 8 (PIG)--O -7.268653 20.555151 9 (PIU)--O -7.268630 20.559184 10 (PIU)--O -7.268630 20.559184 11 (SGG)--O -0.949059 2.927960 12 (SGU)--O -0.770748 3.506841 13 (SGG)--O -0.479725 2.616864 14 (PIU)--O -0.413859 2.193263 15 (PIU)--O -0.413859 2.193263 16 (PIG)--O -0.308514 2.612541 17 (PIG)--O -0.308514 2.612541 18 (SGU)--V -0.122247 3.044216 19 (SGG)--V 0.313800 2.148017 20 (SGU)--V 0.371774 2.719711 21 (SGG)--V 0.381306 2.013803 22 (PIU)--V 0.407638 2.769882 23 (PIU)--V 0.407638 2.769882 24 (PIG)--V 0.455199 2.593062 25 (PIG)--V 0.455199 2.593062 26 (SGU)--V 0.518886 2.335461 27 (PIU)--V 0.693872 2.475833 28 (PIU)--V 0.693872 2.475833 29 (SGG)--V 0.776574 3.178613 30 (DLTG)--V 0.813396 2.604446 31 (DLTG)--V 0.813400 2.604446 32 (DLTU)--V 0.845638 2.645771 33 (DLTU)--V 0.845641 2.645771 34 (PIG)--V 0.960776 2.811128 35 (PIG)--V 0.960776 2.811128 36 (SGU)--V 1.290333 3.152877 37 (SGG)--V 4.097912 14.998752 38 (SGU)--V 4.236536 14.960162 Total kinetic energy from orbitals= 9.177511549515D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Cl2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.72313 2 Cl 1 S Cor( 2S) 1.99992 -10.25213 3 Cl 1 S Val( 3S) 1.93080 -0.94297 4 Cl 1 S Ryd( 4S) 0.00353 0.47349 5 Cl 1 S Ryd( 5S) 0.00000 4.13601 6 Cl 1 px Cor( 2p) 2.00000 -7.26759 7 Cl 1 px Val( 3p) 1.99570 -0.36008 8 Cl 1 px Ryd( 4p) 0.00117 0.44180 9 Cl 1 py Cor( 2p) 2.00000 -7.26759 10 Cl 1 py Val( 3p) 1.99570 -0.36008 11 Cl 1 py Ryd( 4p) 0.00117 0.44180 12 Cl 1 pz Cor( 2p) 1.99998 -7.28223 13 Cl 1 pz Val( 3p) 1.05164 -0.34161 14 Cl 1 pz Ryd( 4p) 0.00434 0.46342 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82952 16 Cl 1 dxz Ryd( 3d) 0.00313 0.81478 17 Cl 1 dyz Ryd( 3d) 0.00313 0.81478 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82952 19 Cl 1 dz2 Ryd( 3d) 0.00980 0.90115 20 Cl 2 S Cor( 1S) 2.00000 -100.72313 21 Cl 2 S Cor( 2S) 1.99992 -10.25213 22 Cl 2 S Val( 3S) 1.93080 -0.94297 23 Cl 2 S Ryd( 4S) 0.00353 0.47349 24 Cl 2 S Ryd( 5S) 0.00000 4.13601 25 Cl 2 px Cor( 2p) 2.00000 -7.26759 26 Cl 2 px Val( 3p) 1.99570 -0.36008 27 Cl 2 px Ryd( 4p) 0.00117 0.44180 28 Cl 2 py Cor( 2p) 2.00000 -7.26759 29 Cl 2 py Val( 3p) 1.99570 -0.36008 30 Cl 2 py Ryd( 4p) 0.00117 0.44180 31 Cl 2 pz Cor( 2p) 1.99998 -7.28223 32 Cl 2 pz Val( 3p) 1.05164 -0.34161 33 Cl 2 pz Ryd( 4p) 0.00434 0.46342 34 Cl 2 dxy Ryd( 3d) 0.00000 0.82952 35 Cl 2 dxz Ryd( 3d) 0.00313 0.81478 36 Cl 2 dyz Ryd( 3d) 0.00313 0.81478 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82952 38 Cl 2 dz2 Ryd( 3d) 0.00980 0.90115 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99989 6.97384 0.02627 17.00000 Cl 2 0.00000 9.99989 6.97384 0.02627 17.00000 ======================================================================= * Total * 0.00000 19.99978 13.94768 0.05254 34.00000 Natural Population -------------------------------------------------------- Core 19.99978 ( 99.9989% of 20) Valence 13.94768 ( 99.6263% of 14) Natural Minimal Basis 33.94746 ( 99.8455% of 34) Natural Rydberg Basis 0.05254 ( 0.1545% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.93)3p( 5.04)3d( 0.02)4p( 0.01) Cl 2 [core]3S( 1.93)3p( 5.04)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.98690 0.01310 10 1 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99978 ( 99.999% of 20) Valence Lewis 13.98712 ( 99.908% of 14) ================== ============================ Total Lewis 33.98690 ( 99.961% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.01310 ( 0.039% of 34) ================== ============================ Total non-Lewis 0.01310 ( 0.039% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 7.07%)p13.01( 91.97%)d 0.14( 0.96%) 0.0000 0.0000 -0.2594 0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9567 -0.0654 0.0000 0.0000 0.0000 0.0000 -0.0982 ( 50.00%) 0.7071*Cl 2 s( 7.07%)p13.01( 91.97%)d 0.14( 0.96%) 0.0000 0.0000 -0.2594 0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9567 0.0654 0.0000 0.0000 0.0000 0.0000 -0.0982 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99992) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99998) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99992) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99990) LP ( 1)Cl 1 s( 93.19%)p 0.07( 6.81%)d 0.00( 0.00%) 0.0000 0.0000 0.9653 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2610 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0002 13. (1.99683) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0000 14. (1.99683) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0000 0.0000 15. (1.99990) LP ( 1)Cl 2 s( 93.19%)p 0.07( 6.81%)d 0.00( 0.00%) 0.0000 0.0000 0.9653 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2610 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0002 16. (1.99683) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 0.0000 17. (1.99683) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 18. (0.00317) RY*( 1)Cl 1 s( 0.00%)p 1.00( 20.54%)d 3.87( 79.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.4531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8914 0.0000 0.0000 0.0000 19. (0.00317) RY*( 2)Cl 1 s( 0.00%)p 1.00( 20.54%)d 3.87( 79.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.4531 0.0000 0.0000 0.0000 0.0000 0.0000 0.8914 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.91%)p 9.79( 8.93%)d98.80( 90.16%) 0.0000 0.0000 0.0289 0.0846 -0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1137 -0.2764 0.0000 0.0000 0.0000 0.0000 -0.9495 21. (0.00004) RY*( 4)Cl 1 s( 41.13%)p 1.25( 51.47%)d 0.18( 7.40%) 22. (0.00000) RY*( 5)Cl 1 s( 57.82%)p 0.71( 40.82%)d 0.02( 1.36%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.87%)p 0.00( 0.00%)d 0.00( 0.12%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 79.49%)d 0.26( 20.51%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 79.49%)d 0.26( 20.51%) 28. (0.00317) RY*( 1)Cl 2 s( 0.00%)p 1.00( 20.54%)d 3.87( 79.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.4531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8914 0.0000 0.0000 0.0000 29. (0.00317) RY*( 2)Cl 2 s( 0.00%)p 1.00( 20.54%)d 3.87( 79.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.4531 0.0000 0.0000 0.0000 0.0000 0.0000 0.8914 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.91%)p 9.79( 8.93%)d98.80( 90.16%) 0.0000 0.0000 0.0289 0.0846 -0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1137 0.2764 0.0000 0.0000 0.0000 0.0000 -0.9495 31. (0.00004) RY*( 4)Cl 2 s( 41.13%)p 1.25( 51.47%)d 0.18( 7.40%) 32. (0.00000) RY*( 5)Cl 2 s( 57.82%)p 0.71( 40.82%)d 0.02( 1.36%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.87%)p 0.00( 0.00%)d 0.00( 0.12%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 79.49%)d 0.26( 20.51%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 79.49%)d 0.26( 20.51%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 7.07%)p13.01( 91.97%)d 0.14( 0.96%) ( 50.00%) -0.7071*Cl 2 s( 7.07%)p13.01( 91.97%)d 0.14( 0.96%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 2.12 1.07 0.042 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 2.12 1.07 0.042 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 2.12 1.07 0.042 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 2.12 1.07 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.66691 2. CR ( 1)Cl 1 2.00000 -100.72313 3. CR ( 2)Cl 1 1.99992 -10.25210 4. CR ( 3)Cl 1 2.00000 -7.26758 5. CR ( 4)Cl 1 2.00000 -7.26758 6. CR ( 5)Cl 1 1.99998 -7.28223 7. CR ( 1)Cl 2 2.00000 -100.72313 8. CR ( 2)Cl 2 1.99992 -10.25210 9. CR ( 3)Cl 2 2.00000 -7.26758 10. CR ( 4)Cl 2 2.00000 -7.26758 11. CR ( 5)Cl 2 1.99998 -7.28223 12. LP ( 1)Cl 1 1.99990 -0.90895 13. LP ( 2)Cl 1 1.99683 -0.36055 28(v) 14. LP ( 3)Cl 1 1.99683 -0.36055 29(v) 15. LP ( 1)Cl 2 1.99990 -0.90895 16. LP ( 2)Cl 2 1.99683 -0.36055 18(v) 17. LP ( 3)Cl 2 1.99683 -0.36055 19(v) 18. RY*( 1)Cl 1 0.00317 0.70500 19. RY*( 2)Cl 1 0.00317 0.70500 20. RY*( 3)Cl 1 0.00016 0.74728 21. RY*( 4)Cl 1 0.00004 0.68898 22. RY*( 5)Cl 1 0.00000 0.38764 23. RY*( 6)Cl 1 0.00000 0.82952 24. RY*( 7)Cl 1 0.00000 4.13719 25. RY*( 8)Cl 1 0.00000 0.55204 26. RY*( 9)Cl 1 0.00000 0.82952 27. RY*( 10)Cl 1 0.00000 0.55204 28. RY*( 1)Cl 2 0.00317 0.70500 29. RY*( 2)Cl 2 0.00317 0.70500 30. RY*( 3)Cl 2 0.00016 0.74728 31. RY*( 4)Cl 2 0.00004 0.68898 32. RY*( 5)Cl 2 0.00000 0.38764 33. RY*( 6)Cl 2 0.00000 0.82952 34. RY*( 7)Cl 2 0.00000 4.13719 35. RY*( 8)Cl 2 0.00000 0.55204 36. RY*( 9)Cl 2 0.00000 0.82952 37. RY*( 10)Cl 2 0.00000 0.55204 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.05844 ------------------------------- Total Lewis 33.98690 ( 99.9615%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01310 ( 0.0385%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.024324693 0.000000000 0.000000000 2 17 -0.024324693 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024324693 RMS 0.014043868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024324693 RMS 0.024324693 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 0.36987 ITU= 0 Eigenvalues --- 0.36987 RFO step: Lambda=-1.59286625D-03 EMin= 3.69870028D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04630383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74166 0.02432 0.00000 0.06548 0.06548 3.80714 Item Value Threshold Converged? Maximum Force 0.024325 0.000450 NO RMS Force 0.024325 0.000300 NO Maximum Displacement 0.032742 0.001800 NO RMS Displacement 0.046304 0.001200 NO Predicted change in Energy=-7.998483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.570533 1.996805 0.000000 2 17 0 -4.585186 1.996805 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.007326 2 17 0 0.000000 0.000000 -1.007326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.1214030 7.1214030 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.9099757377 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bl4818\Desktop\1styearlab\Cl2\Cl21496262opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349635726 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.009760023 0.000000000 0.000000000 2 17 -0.009760023 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009760023 RMS 0.005634952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009760023 RMS 0.009760023 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-03 DEPred=-8.00D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 5.0454D-01 1.9645D-01 Trust test= 1.38D+00 RLast= 6.55D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.22242 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22242 RFO step: Lambda= 0.00000000D+00 EMin= 2.22417386D-01 Quartic linear search produced a step of 0.78159. Iteration 1 RMS(Cart)= 0.03619051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80714 0.00976 0.05118 0.00000 0.05118 3.85832 Item Value Threshold Converged? Maximum Force 0.009760 0.000450 NO RMS Force 0.009760 0.000300 NO Maximum Displacement 0.025591 0.001800 NO RMS Displacement 0.036191 0.001200 NO Predicted change in Energy=-2.082170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.556991 1.996805 0.000000 2 17 0 -4.598728 1.996805 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020868 2 17 0 0.000000 0.000000 -1.020868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9337236 6.9337236 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9030209036 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bl4818\Desktop\1styearlab\Cl2\Cl21496262opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349878859 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043481 0.000000000 0.000000000 2 17 0.000043481 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043481 RMS 0.000025104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043481 RMS 0.000043481 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.43D-04 DEPred=-2.08D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 5.0454D-01 1.5354D-01 Trust test= 1.17D+00 RLast= 5.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.19155 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.19155 RFO step: Lambda= 0.00000000D+00 EMin= 1.91545374D-01 Quartic linear search produced a step of -0.00474. Iteration 1 RMS(Cart)= 0.00017166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.43D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85832 -0.00004 -0.00024 0.00000 -0.00024 3.85808 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-4.911293D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.556991 1.996805 0.000000 2 17 0 -4.598728 1.996805 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020868 2 17 0 0.000000 0.000000 -1.020868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9337236 6.9337236 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93313 -0.77746 -0.47392 -0.40695 -0.40695 Alpha occ. eigenvalues -- -0.31361 -0.31361 Alpha virt. eigenvalues -- -0.14206 0.31749 0.36767 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40835 0.45496 0.45496 0.50905 0.71414 Alpha virt. eigenvalues -- 0.71414 0.75445 0.81788 0.81788 0.84255 Alpha virt. eigenvalues -- 0.84256 0.93825 0.93825 1.25626 4.11829 Alpha virt. eigenvalues -- 4.21376 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28592 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70085 0.00000 0.70092 0.00000 4 2PY 0.00000 0.00000 0.70085 0.00000 0.70092 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00128 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01991 0.00000 0.01960 0.00000 8 3PY 0.00000 0.00000 0.01991 0.00000 0.01960 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00618 0.00000 -0.00477 0.00000 12 4PY 0.00000 0.00000 -0.00618 0.00000 -0.00477 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00027 0.00000 -0.00029 0.00000 19 5YZ 0.00000 0.00000 -0.00027 0.00000 -0.00029 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00504 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70085 0.00000 0.70092 0.00000 23 2PY 0.00000 0.00000 -0.70085 0.00000 0.70092 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00128 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01991 0.00000 0.01960 0.00000 27 3PY 0.00000 0.00000 -0.01991 0.00000 0.01960 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 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0.00000 0.00000 0.00000 -0.12503 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05468 10 4S 0.00233 -0.07312 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01751 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01751 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00681 14 5XX 0.00006 -0.00357 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00357 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00565 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00010 0.00000 0.00000 -0.00003 26 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 28 3PZ 0.00000 -0.00011 0.00000 0.00000 -0.00150 29 4S 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0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 0.00000 -0.00011 0.00134 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 -0.00150 0.00037 25 3S -0.00529 0.00000 0.00000 0.00151 -0.01282 26 3PX 0.00000 -0.00316 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00316 0.00000 0.00000 28 3PZ 0.00151 0.00000 0.00000 0.08864 -0.01089 29 4S -0.01282 0.00000 0.00000 -0.01089 -0.01209 30 4PX 0.00000 -0.01173 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01173 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00227 0.00000 0.00000 0.00935 0.00067 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00144 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00144 0.00000 0.00000 11 12 13 14 15 11 4PX 0.31213 12 4PY 0.00000 0.31213 13 4PZ 0.00000 0.00000 0.06768 14 5XX 0.00000 0.00000 0.00000 0.00167 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00167 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01173 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01173 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02390 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02390 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00935 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28655 26 3PX 0.00000 -0.12503 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12503 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05468 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43576 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13698 27 3PY 0.00000 1.13698 28 3PZ 0.00000 0.00000 0.58061 29 4S 0.00000 0.00000 0.00000 0.23024 30 4PX 0.37062 0.00000 0.00000 0.00000 0.31213 31 4PY 0.00000 0.37062 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12139 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31213 32 4PZ 0.00000 0.06768 33 5XX 0.00000 0.00000 0.00167 34 5YY 0.00000 0.00000 0.00056 0.00167 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50375 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78643 10 4S 0.53142 11 4PX 0.63193 12 4PY 0.63193 13 4PZ 0.23187 14 5XX -0.02456 15 5YY -0.02456 16 5ZZ 0.02169 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50375 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78643 29 4S 0.53142 30 4PX 0.63193 31 4PY 0.63193 32 4PZ 0.23187 33 5XX -0.02456 34 5YY -0.02456 35 5ZZ 0.02169 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962845 0.037155 2 Cl 0.037155 16.962845 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3576 YY= -25.3576 ZZ= -22.3786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9930 YY= -0.9930 ZZ= 1.9860 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7033 YYYY= -27.7033 ZZZZ= -156.0049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4800 YYZZ= -35.4800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490302090362D+01 E-N=-2.336802075815D+03 KE= 9.176459995126D+02 Symmetry AG KE= 3.690118622321D+02 Symmetry B1G KE= 2.575057999133D-35 Symmetry B2G KE= 4.631630463000D+01 Symmetry B3G KE= 4.631630463000D+01 Symmetry AU KE= 7.056580297811D-35 Symmetry B1U KE= 3.649882833065D+02 Symmetry B2U KE= 4.550662235700D+01 Symmetry B3U KE= 4.550662235700D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602979 136.907352 2 (SGG)--O -101.602978 136.907294 3 (SGU)--O -9.518293 21.549335 4 (SGG)--O -9.518280 21.549947 5 (SGU)--O -7.285916 20.532002 6 (SGG)--O -7.285915 20.544538 7 (PIG)--O -7.270455 20.556189 8 (PIG)--O -7.270455 20.556189 9 (PIU)--O -7.270431 20.559723 10 (PIU)--O -7.270431 20.559723 11 (SGG)--O -0.933128 2.935102 12 (SGU)--O -0.777464 3.505453 13 (SGG)--O -0.473923 2.569051 14 (PIU)--O -0.406946 2.193588 15 (PIU)--O -0.406946 2.193588 16 (PIG)--O -0.313607 2.601964 17 (PIG)--O -0.313607 2.601964 18 (SGU)--V -0.142062 3.042230 19 (SGG)--V 0.317494 2.231961 20 (SGU)--V 0.367671 2.675424 21 (PIU)--V 0.405531 2.777347 22 (PIU)--V 0.405531 2.777347 23 (SGG)--V 0.408354 2.079128 24 (PIG)--V 0.454964 2.583539 25 (PIG)--V 0.454964 2.583539 26 (SGU)--V 0.509047 2.275788 27 (PIU)--V 0.714145 2.496816 28 (PIU)--V 0.714145 2.496816 29 (SGG)--V 0.754454 3.133052 30 (DLTG)--V 0.817878 2.609303 31 (DLTG)--V 0.817880 2.609303 32 (DLTU)--V 0.842554 2.640815 33 (DLTU)--V 0.842555 2.640815 34 (PIG)--V 0.938253 2.784314 35 (PIG)--V 0.938253 2.784314 36 (SGU)--V 1.256259 3.069232 37 (SGG)--V 4.118290 15.014923 38 (SGU)--V 4.213760 14.943443 Total kinetic energy from orbitals= 9.176459995126D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Cl2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78624 2 Cl 1 S Cor( 2S) 1.99994 -10.20134 3 Cl 1 S Val( 3S) 1.94195 -0.94103 4 Cl 1 S Ryd( 4S) 0.00255 0.46453 5 Cl 1 S Ryd( 5S) 0.00000 4.14138 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28446 13 Cl 1 pz Val( 3p) 1.04416 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46887 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83022 16 Cl 1 dxz Ryd( 3d) 0.00235 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00235 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88252 20 Cl 2 S Cor( 1S) 2.00000 -100.78624 21 Cl 2 S Cor( 2S) 1.99994 -10.20134 22 Cl 2 S Val( 3S) 1.94195 -0.94103 23 Cl 2 S Ryd( 4S) 0.00255 0.46453 24 Cl 2 S Ryd( 5S) 0.00000 4.14138 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28446 32 Cl 2 pz Val( 3p) 1.04416 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46887 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83022 35 Cl 2 dxz Ryd( 3d) 0.00235 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00235 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88252 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97977 0.02031 17.00000 Cl 2 0.00000 9.99992 6.97977 0.02031 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95954 0.04063 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95954 ( 99.7110% of 14) Natural Minimal Basis 33.95937 ( 99.8805% of 34) Natural Rydberg Basis 0.04063 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99035 0.00965 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99035 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00965 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00965 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99769) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99769) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2391 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99769) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99769) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 21. (0.00003) RY*( 4)Cl 1 s( 32.74%)p 1.93( 63.09%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 31. (0.00003) RY*( 4)Cl 2 s( 32.74%)p 1.93( 63.09%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62989 2. CR ( 1)Cl 1 2.00000 -100.78624 3. CR ( 2)Cl 1 1.99994 -10.20131 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78624 8. CR ( 2)Cl 2 1.99994 -10.20131 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99769 -0.35987 28(v) 14. LP ( 3)Cl 1 1.99769 -0.35987 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99769 -0.35987 18(v) 17. LP ( 3)Cl 2 1.99769 -0.35987 19(v) 18. RY*( 1)Cl 1 0.00232 0.71780 19. RY*( 2)Cl 1 0.00232 0.71780 20. RY*( 3)Cl 1 0.00016 0.78264 21. RY*( 4)Cl 1 0.00003 0.63785 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83022 24. RY*( 7)Cl 1 0.00000 4.14354 25. RY*( 8)Cl 1 0.00000 0.53740 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53740 28. RY*( 1)Cl 2 0.00232 0.71780 29. RY*( 2)Cl 2 0.00232 0.71780 30. RY*( 3)Cl 2 0.00016 0.78264 31. RY*( 4)Cl 2 0.00003 0.63785 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83022 34. RY*( 7)Cl 2 0.00000 4.14354 35. RY*( 8)Cl 2 0.00000 0.53740 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53740 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09222 ------------------------------- Total Lewis 33.99035 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00965 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-032|FOpt|RB3LYP|6-31G(d,p)|Cl2|BL4818| 21-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||Cl2 optimisation||0,1|Cl,-2.5569913032, 1.99680508,0.|Cl,-4.5987275568,1.99680508,0.||Version=EM64W-G09RevD.01 |State=1-SGG|HF=-920.3498789|RMSD=4.568e-009|RMSF=2.510e-005|Dipole=0. ,0.,0.|Quadrupole=1.4765236,-0.7382618,-0.7382618,0.,0.,0.|PG=D*H [C*( Cl1.Cl1)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 20:28:52 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bl4818\Desktop\1styearlab\Cl2\Cl21496262opt.chk" ---------------- Cl2 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-2.5569913032,1.99680508,0. Cl,0,-4.5987275568,1.99680508,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.556991 1.996805 0.000000 2 17 0 -4.598728 1.996805 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020868 2 17 0 0.000000 0.000000 -1.020868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9337236 6.9337236 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9030209036 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bl4818\Desktop\1styearlab\Cl2\Cl21496262opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.349878859 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139318. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.95D-15 1.67D-08 XBig12= 3.97D+01 6.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.95D-15 1.67D-08 XBig12= 8.50D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.55D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 5.49D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.69D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.15D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93313 -0.77746 -0.47392 -0.40695 -0.40695 Alpha occ. eigenvalues -- -0.31361 -0.31361 Alpha virt. eigenvalues -- -0.14206 0.31749 0.36767 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40835 0.45496 0.45496 0.50905 0.71414 Alpha virt. eigenvalues -- 0.71414 0.75445 0.81788 0.81788 0.84255 Alpha virt. eigenvalues -- 0.84256 0.93825 0.93825 1.25626 4.11829 Alpha virt. eigenvalues -- 4.21376 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 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0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00935 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28655 26 3PX 0.00000 -0.12503 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12503 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05468 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43576 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13698 27 3PY 0.00000 1.13698 28 3PZ 0.00000 0.00000 0.58061 29 4S 0.00000 0.00000 0.00000 0.23024 30 4PX 0.37062 0.00000 0.00000 0.00000 0.31213 31 4PY 0.00000 0.37062 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12139 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31213 32 4PZ 0.00000 0.06768 33 5XX 0.00000 0.00000 0.00167 34 5YY 0.00000 0.00000 0.00056 0.00167 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50375 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78643 10 4S 0.53142 11 4PX 0.63193 12 4PY 0.63193 13 4PZ 0.23187 14 5XX -0.02456 15 5YY -0.02456 16 5ZZ 0.02169 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50375 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78643 29 4S 0.53142 30 4PX 0.63193 31 4PY 0.63193 32 4PZ 0.23187 33 5XX -0.02456 34 5YY -0.02456 35 5ZZ 0.02169 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962845 0.037155 2 Cl 0.037155 16.962845 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 APT charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3576 YY= -25.3576 ZZ= -22.3786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9930 YY= -0.9930 ZZ= 1.9860 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7033 YYYY= -27.7033 ZZZZ= -156.0049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4800 YYZZ= -35.4800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490302090362D+01 E-N=-2.336802075835D+03 KE= 9.176459995263D+02 Symmetry AG KE= 3.690118622441D+02 Symmetry B1G KE= 2.575058105844D-35 Symmetry B2G KE= 4.631630462572D+01 Symmetry B3G KE= 4.631630462572D+01 Symmetry AU KE= 7.056580060967D-35 Symmetry B1U KE= 3.649882833079D+02 Symmetry B2U KE= 4.550662236146D+01 Symmetry B3U KE= 4.550662236146D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602979 136.907352 2 (SGG)--O -101.602978 136.907294 3 (SGU)--O -9.518293 21.549335 4 (SGG)--O -9.518280 21.549947 5 (SGU)--O -7.285916 20.532002 6 (SGG)--O -7.285915 20.544538 7 (PIG)--O -7.270455 20.556189 8 (PIG)--O -7.270455 20.556189 9 (PIU)--O -7.270431 20.559723 10 (PIU)--O -7.270431 20.559723 11 (SGG)--O -0.933128 2.935102 12 (SGU)--O -0.777464 3.505453 13 (SGG)--O -0.473923 2.569051 14 (PIU)--O -0.406946 2.193588 15 (PIU)--O -0.406946 2.193588 16 (PIG)--O -0.313607 2.601964 17 (PIG)--O -0.313607 2.601964 18 (SGU)--V -0.142062 3.042230 19 (SGG)--V 0.317494 2.231961 20 (SGU)--V 0.367671 2.675424 21 (PIU)--V 0.405531 2.777347 22 (PIU)--V 0.405531 2.777347 23 (SGG)--V 0.408354 2.079128 24 (PIG)--V 0.454964 2.583539 25 (PIG)--V 0.454964 2.583539 26 (SGU)--V 0.509047 2.275788 27 (PIU)--V 0.714145 2.496816 28 (PIU)--V 0.714145 2.496816 29 (SGG)--V 0.754454 3.133052 30 (DLTG)--V 0.817878 2.609303 31 (DLTG)--V 0.817880 2.609303 32 (DLTU)--V 0.842554 2.640815 33 (DLTU)--V 0.842555 2.640815 34 (PIG)--V 0.938253 2.784314 35 (PIG)--V 0.938253 2.784314 36 (SGU)--V 1.256259 3.069232 37 (SGG)--V 4.118290 15.014923 38 (SGU)--V 4.213760 14.943443 Total kinetic energy from orbitals= 9.176459995263D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.864 Approx polarizability: 13.736 0.000 13.736 0.000 0.000 58.370 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Cl2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78624 2 Cl 1 S Cor( 2S) 1.99994 -10.20134 3 Cl 1 S Val( 3S) 1.94195 -0.94103 4 Cl 1 S Ryd( 4S) 0.00255 0.46453 5 Cl 1 S Ryd( 5S) 0.00000 4.14138 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28446 13 Cl 1 pz Val( 3p) 1.04416 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46887 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83022 16 Cl 1 dxz Ryd( 3d) 0.00235 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00235 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88252 20 Cl 2 S Cor( 1S) 2.00000 -100.78624 21 Cl 2 S Cor( 2S) 1.99994 -10.20134 22 Cl 2 S Val( 3S) 1.94195 -0.94103 23 Cl 2 S Ryd( 4S) 0.00255 0.46453 24 Cl 2 S Ryd( 5S) 0.00000 4.14138 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28446 32 Cl 2 pz Val( 3p) 1.04416 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46887 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83022 35 Cl 2 dxz Ryd( 3d) 0.00235 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00235 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88252 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97977 0.02031 17.00000 Cl 2 0.00000 9.99992 6.97977 0.02031 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95954 0.04063 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95954 ( 99.7110% of 14) Natural Minimal Basis 33.95937 ( 99.8805% of 34) Natural Rydberg Basis 0.04063 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99035 0.00965 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99035 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00965 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00965 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99769) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99769) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2391 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99769) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99769) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 21. (0.00003) RY*( 4)Cl 1 s( 32.74%)p 1.93( 63.09%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 31. (0.00003) RY*( 4)Cl 2 s( 32.74%)p 1.93( 63.09%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62989 2. CR ( 1)Cl 1 2.00000 -100.78624 3. CR ( 2)Cl 1 1.99994 -10.20131 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78624 8. CR ( 2)Cl 2 1.99994 -10.20131 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99769 -0.35987 28(v) 14. LP ( 3)Cl 1 1.99769 -0.35987 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99769 -0.35987 18(v) 17. LP ( 3)Cl 2 1.99769 -0.35987 19(v) 18. RY*( 1)Cl 1 0.00232 0.71780 19. RY*( 2)Cl 1 0.00232 0.71780 20. RY*( 3)Cl 1 0.00016 0.78264 21. RY*( 4)Cl 1 0.00003 0.63785 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83022 24. RY*( 7)Cl 1 0.00000 4.14354 25. RY*( 8)Cl 1 0.00000 0.53740 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53740 28. RY*( 1)Cl 2 0.00232 0.71780 29. RY*( 2)Cl 2 0.00232 0.71780 30. RY*( 3)Cl 2 0.00016 0.78264 31. RY*( 4)Cl 2 0.00003 0.63785 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83022 34. RY*( 7)Cl 2 0.00000 4.14354 35. RY*( 8)Cl 2 0.00000 0.53740 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53740 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09222 ------------------------------- Total Lewis 33.99035 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00965 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0075 -0.0066 -0.0066 10.4002 10.4002 520.3244 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 520.3244 Red. masses -- 34.9689 Frc consts -- 5.5780 IR Inten -- 0.0000 Atom AN X Y Z 1 17 0.00 0.00 0.71 2 17 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 69.93771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 260.28456 260.28456 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33277 Rotational constant (GHZ): 6.933724 Zero-point vibrational energy 3112.2 (Joules/Mol) 0.74384 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.63 (Kelvin) Zero-point correction= 0.001185 (Hartree/Particle) Thermal correction to Energy= 0.003755 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346124 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.173 53.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.119 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319393D+10 9.504326 21.884519 Total V=0 0.112089D+11 10.049564 23.139977 Vib (Bot) 0.310125D+00 -0.508463 -1.170778 Vib (Bot) 1 0.310125D+00 -0.508463 -1.170778 Vib (V=0) 0.108837D+01 0.036776 0.084680 Vib (V=0) 1 0.108837D+01 0.036776 0.084680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447988D+03 2.651266 6.104766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043482 0.000000000 0.000000000 2 17 0.000043482 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043482 RMS 0.000025105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043482 RMS 0.000043482 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 0.17914 ITU= 0 Eigenvalues --- 0.17914 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.43D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85832 -0.00004 0.00000 -0.00024 -0.00024 3.85808 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-5.277219D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-032|Freq|RB3LYP|6-31G(d,p)|Cl2|BL4818| 21-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Cl2 optimisation||0,1|Cl,-2.5569913032,1.99680508,0.| Cl,-4.5987275568,1.99680508,0.||Version=EM64W-G09RevD.01|State=1-SGG|H F=-920.3498789|RMSD=1.424e-010|RMSF=2.510e-005|ZeroPoint=0.0011854|The rmal=0.0037554|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=33.8640009,0.,10.7025513,0.,0.,10.702 5513|PG=D*H [C*(Cl1.Cl1)]|NImag=0||0.17913943,0.,0.00007157,0.,0.,0.00 007157,-0.17913943,0.,0.,0.17913943,0.,-0.00007157,0.,0.,0.00007157,0. ,0.,-0.00007157,0.,0.,0.00007157||0.00004348,0.,0.,-0.00004348,0.,0.|| |@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 20:29:21 2019.