Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3312. 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 22-Feb-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sy4618\Comp labs 3\01524069_Cl2opt.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; --------------- 01524069_Cl2opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.17507 0.27851 0. Cl -0.2122 0.35809 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9645 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 -2.175066 0.278515 0.000000 2 17 0 -0.212202 0.358090 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 0.982239 2 17 0 0.000000 0.000000 -0.982239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.4898290 7.4898290 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 77.8488177635 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= 2.77D-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) = -920.347712927 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -- -101.59934-101.59934 -9.51613 -9.51613 -7.28357 Alpha occ. eigenvalues -- -7.28350 -7.26820 -7.26820 -7.26818 -7.26818 Alpha occ. eigenvalues -- -0.95341 -0.76897 -0.48114 -0.41575 -0.41575 Alpha occ. eigenvalues -- -0.30715 -0.30715 Alpha virt. eigenvalues -- -0.11699 0.31207 0.37291 0.37547 0.40807 Alpha virt. eigenvalues -- 0.40807 0.45533 0.45533 0.52162 0.68854 Alpha virt. eigenvalues -- 0.68854 0.78263 0.81209 0.81210 0.84652 Alpha virt. eigenvalues -- 0.84652 0.96685 0.96685 1.29927 4.09327 Alpha virt. eigenvalues -- 4.24241 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -101.59934-101.59934 -9.51613 -9.51613 -7.28357 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20128 -0.00156 2 2S 0.01072 0.01072 0.72275 0.72290 0.00563 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 -0.00522 -0.00501 0.70059 6 3S -0.01488 -0.01486 0.05270 0.05246 -0.00155 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 0.00010 -0.00004 -0.00039 -0.00124 0.02062 10 4S 0.00128 0.00105 -0.00767 -0.01260 -0.00060 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 0.00034 0.00308 -0.00613 14 5XX 0.00534 0.00535 -0.01202 -0.01163 0.00025 15 5YY 0.00534 0.00535 -0.01202 -0.01163 0.00025 16 5ZZ 0.00528 0.00539 -0.01209 -0.01064 0.00088 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 -0.00156 21 2S -0.01072 0.01072 0.72275 -0.72290 0.00563 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 0.00522 -0.00501 -0.70059 25 3S 0.01488 -0.01486 0.05270 -0.05246 -0.00155 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 0.00010 0.00004 0.00039 -0.00124 -0.02062 29 4S -0.00128 0.00105 -0.00767 0.01260 -0.00060 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 -0.00034 0.00308 0.00613 33 5XX -0.00534 0.00535 -0.01202 0.01163 0.00025 34 5YY -0.00534 0.00535 -0.01202 0.01163 0.00025 35 5ZZ -0.00528 0.00539 -0.01209 0.01064 0.00088 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 -- -7.28350 -7.26820 -7.26820 -7.26818 -7.26818 1 1 Cl 1S -0.00154 0.00000 0.00000 0.00000 0.00000 2 2S 0.00560 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70082 0.00000 0.70091 0.00000 4 2PY 0.00000 0.00000 0.70082 0.00000 0.70091 5 2PZ 0.70025 0.00000 0.00000 0.00000 0.00000 6 3S 0.00016 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.02000 0.00000 0.01964 0.00000 8 3PY 0.00000 0.00000 0.02000 0.00000 0.01964 9 3PZ 0.02186 0.00000 0.00000 0.00000 0.00000 10 4S 0.00315 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00626 0.00000 -0.00478 0.00000 12 4PY 0.00000 0.00000 -0.00626 0.00000 -0.00478 13 4PZ -0.00728 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00022 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00022 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00206 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00037 0.00000 -0.00028 0.00000 19 5YZ 0.00000 0.00000 -0.00037 0.00000 -0.00028 20 2 Cl 1S 0.00154 0.00000 0.00000 0.00000 0.00000 21 2S -0.00560 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70082 0.00000 0.70091 0.00000 23 2PY 0.00000 0.00000 -0.70082 0.00000 0.70091 24 2PZ 0.70025 0.00000 0.00000 0.00000 0.00000 25 3S -0.00016 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.02000 0.00000 0.01964 0.00000 27 3PY 0.00000 0.00000 -0.02000 0.00000 0.01964 28 3PZ 0.02186 0.00000 0.00000 0.00000 0.00000 29 4S -0.00315 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00626 0.00000 -0.00478 0.00000 31 4PY 0.00000 0.00000 0.00626 0.00000 -0.00478 32 4PZ -0.00728 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00022 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00022 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00206 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00037 0.00000 0.00028 0.00000 38 5YZ 0.00000 0.00000 -0.00037 0.00000 0.00028 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.95341 -0.76897 -0.48114 -0.41575 -0.41575 1 1 Cl 1S 0.05667 0.06276 0.01884 0.00000 0.00000 2 2S -0.25355 -0.28203 -0.08776 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19797 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19797 5 2PZ 0.05943 -0.03087 -0.20368 0.00000 0.00000 6 3S 0.50380 0.58622 0.18663 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50509 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50509 9 3PZ -0.14432 0.06991 0.52125 0.00000 0.00000 10 4S 0.16637 0.26489 0.14975 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24059 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24059 13 4PZ -0.01527 0.00677 0.17244 0.00000 0.00000 14 5XX -0.01855 -0.00489 0.01288 0.00000 0.00000 15 5YY -0.01855 -0.00489 0.01288 0.00000 0.00000 16 5ZZ 0.04237 -0.01187 -0.05985 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03871 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03871 20 2 Cl 1S 0.05667 -0.06276 0.01884 0.00000 0.00000 21 2S -0.25355 0.28203 -0.08776 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19797 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19797 24 2PZ -0.05943 -0.03087 0.20368 0.00000 0.00000 25 3S 0.50380 -0.58622 0.18663 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50509 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50509 28 3PZ 0.14432 0.06991 -0.52125 0.00000 0.00000 29 4S 0.16637 -0.26489 0.14975 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24059 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24059 32 4PZ 0.01527 0.00677 -0.17244 0.00000 0.00000 33 5XX -0.01855 0.00489 0.01288 0.00000 0.00000 34 5YY -0.01855 0.00489 0.01288 0.00000 0.00000 35 5ZZ 0.04237 0.01187 -0.05985 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03871 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03871 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.30715 -0.30715 -0.11699 0.31207 0.37291 1 1 Cl 1S 0.00000 0.00000 -0.02028 -0.04927 -0.02696 2 2S 0.00000 0.00000 0.09300 0.06663 0.04643 3 2PX -0.21470 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21470 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21267 0.01206 0.19082 6 3S 0.00000 0.00000 -0.21273 -0.96257 -0.51395 7 3PX 0.56037 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.56037 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.56989 0.00025 -0.71033 10 4S 0.00000 0.00000 -0.40140 1.08786 0.25385 11 4PX 0.31717 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.31717 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.62911 0.00962 0.97186 14 5XX 0.00000 0.00000 -0.02280 -0.00568 -0.01424 15 5YY 0.00000 0.00000 -0.02280 -0.00568 -0.01424 16 5ZZ 0.00000 0.00000 0.06145 -0.24402 -0.06714 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01429 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01429 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.02028 -0.04927 0.02696 21 2S 0.00000 0.00000 -0.09300 0.06663 -0.04643 22 2PX 0.21470 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21470 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21267 -0.01206 0.19082 25 3S 0.00000 0.00000 0.21273 -0.96257 0.51395 26 3PX -0.56037 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.56037 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.56989 -0.00025 -0.71033 29 4S 0.00000 0.00000 0.40140 1.08786 -0.25385 30 4PX -0.31717 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.31717 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.62911 -0.00962 0.97186 33 5XX 0.00000 0.00000 0.02280 -0.00568 0.01424 34 5YY 0.00000 0.00000 0.02280 -0.00568 0.01424 35 5ZZ 0.00000 0.00000 -0.06145 -0.24402 0.06714 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01429 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01429 0.00000 0.00000 0.00000 21 22 23 24 25 (SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.37547 0.40807 0.40807 0.45533 0.45533 1 1 Cl 1S -0.01069 0.00000 0.00000 0.00000 0.00000 2 2S 0.04374 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.21601 0.00000 0.20294 0.00000 4 2PY 0.00000 0.00000 -0.21601 0.00000 0.20294 5 2PZ 0.14681 0.00000 0.00000 0.00000 0.00000 6 3S -0.16457 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.82596 0.00000 -0.80377 0.00000 8 3PY 0.00000 0.00000 0.82596 0.00000 -0.80377 9 3PZ -0.65085 0.00000 0.00000 0.00000 0.00000 10 4S 0.27324 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.75733 0.00000 1.08561 0.00000 12 4PY 0.00000 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0.00000 0.00000 -0.00141 0.00001 0.00000 34 5YY 0.00000 0.00000 -0.00141 0.00000 0.00001 35 5ZZ 0.00000 0.00000 0.00746 -0.00007 -0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00251 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00251 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01168 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00341 19 5YZ 0.00000 0.00000 0.00000 0.00341 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16110 21 2S -0.00006 0.00000 0.00000 0.00000 -0.16546 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 -0.00013 0.00000 0.00000 0.00000 0.00000 25 3S 0.00318 0.00000 0.00000 0.00000 0.00060 26 3PX 0.00000 0.00000 0.00221 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00221 0.00000 28 3PZ 0.01254 0.00000 0.00000 0.00000 0.00000 29 4S 0.00045 0.00000 0.00000 0.00000 0.00236 30 4PX 0.00000 0.00000 0.00251 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00251 0.00000 32 4PZ 0.00746 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00007 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00007 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00178 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 0.00014 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00014 0.00000 21 22 23 24 25 21 2S 2.39352 22 2PX 0.00000 2.13543 23 2PY 0.00000 0.00000 2.13543 24 2PZ 0.00000 0.00000 0.00000 2.05439 25 3S -0.15700 0.00000 0.00000 0.00000 1.27654 26 3PX 0.00000 -0.12531 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12531 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05672 0.00000 29 4S -0.07396 0.00000 0.00000 0.00000 0.43928 30 4PX 0.00000 -0.01763 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01763 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00652 0.00000 33 5XX -0.00369 0.00000 0.00000 0.00000 -0.01628 34 5YY -0.00369 0.00000 0.00000 0.00000 -0.01628 35 5ZZ -0.00566 0.00000 0.00000 0.00000 0.00271 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 1.13984 27 3PY 0.00000 1.13984 28 3PZ 0.00000 0.00000 0.59664 29 4S 0.00000 0.00000 0.00000 0.24100 30 4PX 0.37339 0.00000 0.00000 0.00000 0.31709 31 4PY 0.00000 0.37339 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.11521 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00268 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00268 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00587 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 0.31709 32 4PZ 0.00000 0.06023 33 5XX 0.00000 0.00000 0.00174 34 5YY 0.00000 0.00000 0.00058 0.00174 35 5ZZ 0.00000 0.00000 -0.00078 -0.00078 0.01168 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 0.00341 38 5YZ 0.00000 0.00000 0.00341 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98811 3 2PX 1.99299 4 2PY 1.99299 5 2PZ 1.98720 6 3S 1.49629 7 3PX 1.37044 8 3PY 1.37044 9 3PZ 0.81097 10 4S 0.53195 11 4PX 0.62832 12 4PY 0.62832 13 4PZ 0.20722 14 5XX -0.02343 15 5YY -0.02343 16 5ZZ 0.02645 17 5XY 0.00000 18 5XZ 0.00825 19 5YZ 0.00825 20 2 Cl 1S 1.99866 21 2S 1.98811 22 2PX 1.99299 23 2PY 1.99299 24 2PZ 1.98720 25 3S 1.49629 26 3PX 1.37044 27 3PY 1.37044 28 3PZ 0.81097 29 4S 0.53195 30 4PX 0.62832 31 4PY 0.62832 32 4PZ 0.20722 33 5XX -0.02343 34 5YY -0.02343 35 5ZZ 0.02645 36 5XY 0.00000 37 5XZ 0.00825 38 5YZ 0.00825 Condensed to atoms (all electrons): 1 2 1 Cl 16.997703 0.002297 2 Cl 0.002297 16.997703 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): = 171.4984 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= -25.2436 YY= -25.2436 ZZ= -22.6248 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8729 YY= -0.8729 ZZ= 1.7459 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= -27.4722 YYYY= -27.4722 ZZZZ= -146.6573 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.1574 XXZZ= -33.5834 YYZZ= -33.5834 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.784881776347D+01 E-N=-2.342811557957D+03 KE= 9.177800383127D+02 Symmetry AG KE= 3.691094828062D+02 Symmetry B1G KE= 3.182282103650D-34 Symmetry B2G KE= 4.633998408025D+01 Symmetry B3G KE= 4.633998408025D+01 Symmetry AU KE= 4.309434174321D-34 Symmetry B1U KE= 3.649798249906D+02 Symmetry B2U KE= 4.550538117767D+01 Symmetry B3U KE= 4.550538117767D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.599339 136.906843 2 (SGG)--O -101.599336 136.907429 3 (SGG)--O -9.516132 21.547791 4 (SGU)--O -9.516127 21.547830 5 (SGG)--O -7.283566 20.543310 6 (SGU)--O -7.283495 20.528501 7 (PIG)--O -7.268199 20.554869 8 (PIG)--O -7.268199 20.554869 9 (PIU)--O -7.268176 20.559038 10 (PIU)--O -7.268176 20.559038 11 (SGG)--O -0.953406 2.927455 12 (SGU)--O -0.768974 3.506738 13 (SGG)--O -0.481136 2.628757 14 (PIU)--O -0.415748 2.193653 15 (PIU)--O -0.415748 2.193653 16 (PIG)--O -0.307150 2.615123 17 (PIG)--O -0.307150 2.615123 18 (SGU)--V -0.116990 3.042478 19 (SGG)--V 0.312065 2.112210 20 (SGU)--V 0.372912 2.731505 21 (SGG)--V 0.375475 2.015539 22 (PIU)--V 0.408072 2.766200 23 (PIU)--V 0.408072 2.766200 24 (PIG)--V 0.455331 2.596034 25 (PIG)--V 0.455331 2.596034 26 (SGU)--V 0.521623 2.352511 27 (PIU)--V 0.688536 2.471329 28 (PIU)--V 0.688536 2.471329 29 (SGG)--V 0.782629 3.187282 30 (DLTG)--V 0.812094 2.603048 31 (DLTG)--V 0.812097 2.603048 32 (DLTU)--V 0.846518 2.647204 33 (DLTU)--V 0.846521 2.647204 34 (PIG)--V 0.966849 2.818541 35 (PIG)--V 0.966849 2.818541 36 (SGU)--V 1.299274 3.178580 37 (SGG)--V 4.093270 14.995438 38 (SGU)--V 4.242411 14.963830 Total kinetic energy from orbitals= 9.177800383127D+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: 01524069_Cl2opt 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 -100.70645 2 Cl 1 S Cor( 2S) 1.99991 -10.26552 3 Cl 1 S Val( 3S) 1.92773 -0.94345 4 Cl 1 S Ryd( 4S) 0.00382 0.47565 5 Cl 1 S Ryd( 5S) 0.00000 4.13492 6 Cl 1 px Cor( 2p) 2.00000 -7.26707 7 Cl 1 px Val( 3p) 1.99536 -0.36024 8 Cl 1 px Ryd( 4p) 0.00128 0.44189 9 Cl 1 py Cor( 2p) 2.00000 -7.26707 10 Cl 1 py Val( 3p) 1.99536 -0.36024 11 Cl 1 py Ryd( 4p) 0.00128 0.44189 12 Cl 1 pz Cor( 2p) 1.99998 -7.28165 13 Cl 1 pz Val( 3p) 1.05368 -0.34150 14 Cl 1 pz Ryd( 4p) 0.00464 0.46203 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82931 16 Cl 1 dxz Ryd( 3d) 0.00336 0.81518 17 Cl 1 dyz Ryd( 3d) 0.00336 0.81518 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82931 19 Cl 1 dz2 Ryd( 3d) 0.01024 0.90654 20 Cl 2 S Cor( 1S) 2.00000 -100.70645 21 Cl 2 S Cor( 2S) 1.99991 -10.26552 22 Cl 2 S Val( 3S) 1.92773 -0.94345 23 Cl 2 S Ryd( 4S) 0.00382 0.47565 24 Cl 2 S Ryd( 5S) 0.00000 4.13492 25 Cl 2 px Cor( 2p) 2.00000 -7.26707 26 Cl 2 px Val( 3p) 1.99536 -0.36024 27 Cl 2 px Ryd( 4p) 0.00128 0.44189 28 Cl 2 py Cor( 2p) 2.00000 -7.26707 29 Cl 2 py Val( 3p) 1.99536 -0.36024 30 Cl 2 py Ryd( 4p) 0.00128 0.44189 31 Cl 2 pz Cor( 2p) 1.99998 -7.28165 32 Cl 2 pz Val( 3p) 1.05368 -0.34150 33 Cl 2 pz Ryd( 4p) 0.00464 0.46203 34 Cl 2 dxy Ryd( 3d) 0.00000 0.82931 35 Cl 2 dxz Ryd( 3d) 0.00336 0.81518 36 Cl 2 dyz Ryd( 3d) 0.00336 0.81518 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82931 38 Cl 2 dz2 Ryd( 3d) 0.01024 0.90654 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99988 6.97214 0.02797 17.00000 Cl 2 0.00000 9.99988 6.97214 0.02797 17.00000 ======================================================================= * Total * 0.00000 19.99976 13.94429 0.05595 34.00000 Natural Population -------------------------------------------------------- Core 19.99976 ( 99.9988% of 20) Valence 13.94429 ( 99.6020% of 14) Natural Minimal Basis 33.94405 ( 99.8354% of 34) Natural Rydberg Basis 0.05595 ( 0.1646% 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 33.98586 0.01414 10 1 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99976 ( 99.999% of 20) Valence Lewis 13.98609 ( 99.901% of 14) ================== ============================ Total Lewis 33.98586 ( 99.958% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.01414 ( 0.042% of 34) ================== ============================ Total non-Lewis 0.01414 ( 0.042% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 7.39%)p12.39( 91.60%)d 0.14( 1.01%) 0.0000 0.0000 -0.2651 0.0605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9547 -0.0676 0.0000 0.0000 0.0000 0.0000 -0.1004 ( 50.00%) 0.7071*Cl 2 s( 7.39%)p12.39( 91.60%)d 0.14( 1.01%) 0.0000 0.0000 -0.2651 0.0605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9547 0.0676 0.0000 0.0000 0.0000 0.0000 -0.1004 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. (1.99991) 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. (1.99991) 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. (1.99991) LP ( 1)Cl 1 s( 92.88%)p 0.08( 7.12%)d 0.00( 0.00%) 0.0000 0.0000 0.9637 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2667 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0009 13. (1.99657) 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 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0000 14. (1.99657) 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 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0000 0.0000 15. (1.99991) LP ( 1)Cl 2 s( 92.88%)p 0.08( 7.12%)d 0.00( 0.00%) 0.0000 0.0000 0.9637 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2667 0.0037 0.0000 0.0000 0.0000 0.0000 -0.0009 16. (1.99657) 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 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.0000 0.0000 0.0000 17. (1.99657) 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 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.0000 0.0000 18. (0.00343) RY*( 1)Cl 1 s( 0.00%)p 1.00( 21.11%)d 3.74( 78.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.4594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8882 0.0000 0.0000 0.0000 19. (0.00343) RY*( 2)Cl 1 s( 0.00%)p 1.00( 21.11%)d 3.74( 78.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.4594 0.0000 0.0000 0.0000 0.0000 0.0000 0.8882 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 1.00%)p10.46( 10.50%)d88.23( 88.50%) 0.0000 0.0000 0.0298 0.0903 -0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1178 -0.3018 0.0000 0.0000 0.0000 0.0000 -0.9408 21. (0.00004) RY*( 4)Cl 1 s( 43.75%)p 1.09( 47.74%)d 0.19( 8.50%) 22. (0.00000) RY*( 5)Cl 1 s( 55.07%)p 0.78( 43.05%)d 0.03( 1.88%) 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( 99.89%)p 0.00( 0.00%)d 0.00( 0.10%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 78.92%)d 0.27( 21.08%) 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( 78.92%)d 0.27( 21.08%) 28. (0.00343) RY*( 1)Cl 2 s( 0.00%)p 1.00( 21.11%)d 3.74( 78.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.4594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8882 0.0000 0.0000 0.0000 29. (0.00343) RY*( 2)Cl 2 s( 0.00%)p 1.00( 21.11%)d 3.74( 78.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.4594 0.0000 0.0000 0.0000 0.0000 0.0000 0.8882 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 1.00%)p10.46( 10.50%)d88.23( 88.50%) 0.0000 0.0000 0.0298 0.0903 -0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1178 0.3018 0.0000 0.0000 0.0000 0.0000 -0.9408 31. (0.00004) RY*( 4)Cl 2 s( 43.75%)p 1.09( 47.74%)d 0.19( 8.50%) 32. (0.00000) RY*( 5)Cl 2 s( 55.07%)p 0.78( 43.05%)d 0.03( 1.88%) 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( 99.89%)p 0.00( 0.00%)d 0.00( 0.10%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 78.92%)d 0.27( 21.08%) 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( 78.92%)d 0.27( 21.08%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 7.39%)p12.39( 91.60%)d 0.14( 1.01%) ( 50.00%) -0.7071*Cl 2 s( 7.39%)p12.39( 91.60%)d 0.14( 1.01%) 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 2.29 1.06 0.044 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 2.29 1.06 0.044 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 2.29 1.06 0.044 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 2.29 1.06 0.044 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 -0.67695 2. CR ( 1)Cl 1 2.00000 -100.70645 3. CR ( 2)Cl 1 1.99991 -10.26550 4. CR ( 3)Cl 1 2.00000 -7.26707 5. CR ( 4)Cl 1 2.00000 -7.26707 6. CR ( 5)Cl 1 1.99998 -7.28165 7. CR ( 1)Cl 2 2.00000 -100.70645 8. CR ( 2)Cl 2 1.99991 -10.26550 9. CR ( 3)Cl 2 2.00000 -7.26707 10. CR ( 4)Cl 2 2.00000 -7.26707 11. CR ( 5)Cl 2 1.99998 -7.28165 12. LP ( 1)Cl 1 1.99991 -0.90808 13. LP ( 2)Cl 1 1.99657 -0.36073 28(v) 14. LP ( 3)Cl 1 1.99657 -0.36073 29(v) 15. LP ( 1)Cl 2 1.99991 -0.90808 16. LP ( 2)Cl 2 1.99657 -0.36073 18(v) 17. LP ( 3)Cl 2 1.99657 -0.36073 19(v) 18. RY*( 1)Cl 1 0.00343 0.70174 19. RY*( 2)Cl 1 0.00343 0.70174 20. RY*( 3)Cl 1 0.00016 0.73445 21. RY*( 4)Cl 1 0.00004 0.70472 22. RY*( 5)Cl 1 0.00000 0.39111 23. RY*( 6)Cl 1 0.00000 0.82931 24. RY*( 7)Cl 1 0.00000 4.13504 25. RY*( 8)Cl 1 0.00000 0.55582 26. RY*( 9)Cl 1 0.00000 0.82931 27. RY*( 10)Cl 1 0.00000 0.55582 28. RY*( 1)Cl 2 0.00343 0.70174 29. RY*( 2)Cl 2 0.00343 0.70174 30. RY*( 3)Cl 2 0.00016 0.73445 31. RY*( 4)Cl 2 0.00004 0.70472 32. RY*( 5)Cl 2 0.00000 0.39111 33. RY*( 6)Cl 2 0.00000 0.82931 34. RY*( 7)Cl 2 0.00000 4.13504 35. RY*( 8)Cl 2 0.00000 0.55582 36. RY*( 9)Cl 2 0.00000 0.82931 37. RY*( 10)Cl 2 0.00000 0.55582 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.04918 ------------------------------- Total Lewis 33.98586 ( 99.9584%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01414 ( 0.0416%) ------------------------------- 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 -0.031647143 -0.001282992 0.000000000 2 17 0.031647143 0.001282992 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031647143 RMS 0.018286495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031673139 RMS 0.031673139 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 0.39002 ITU= 0 Eigenvalues --- 0.39002 RFO step: Lambda=-2.55539923D-03 EMin= 3.90020341D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05704961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71232 0.03167 0.00000 0.08068 0.08068 3.79300 Item Value Threshold Converged? Maximum Force 0.031673 0.000450 NO RMS Force 0.031673 0.000300 NO Maximum Displacement 0.040307 0.001800 NO RMS Displacement 0.057050 0.001200 NO Predicted change in Energy=-1.286017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.196396 0.277650 0.000000 2 17 0 -0.190872 0.358955 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 1.003586 2 17 0 0.000000 0.000000 -1.003586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.1745881 7.1745881 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 76.1929090761 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\sy4618\Comp labs 3\01524069_Cl2opt.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) = -920.349477068 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 -0.012692332 -0.000514554 0.000000000 2 17 0.012692332 0.000514554 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012692332 RMS 0.007333941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012702758 RMS 0.012702758 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= -1.76D-03 DEPred=-1.29D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 5.0454D-01 2.4204D-01 Trust test= 1.37D+00 RLast= 8.07D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.23513 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23513 RFO step: Lambda= 0.00000000D+00 EMin= 2.35130192D-01 Quartic linear search produced a step of 0.81311. Iteration 1 RMS(Cart)= 0.04638757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.17D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79300 0.01270 0.06560 0.00000 0.06560 3.85861 Item Value Threshold Converged? Maximum Force 0.012703 0.000450 NO RMS Force 0.012703 0.000300 NO Maximum Displacement 0.032774 0.001800 NO RMS Displacement 0.046388 0.001200 NO Predicted change in Energy=-3.273708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.213739 0.276947 0.000000 2 17 0 -0.173529 0.359658 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 1.020943 2 17 0 0.000000 0.000000 -1.020943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9327049 6.9327049 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 74.8975184591 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\sy4618\Comp labs 3\01524069_Cl2opt.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) = -920.349878840 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 0.000094162 0.000003817 0.000000000 2 17 -0.000094162 -0.000003817 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094162 RMS 0.000054409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000094239 RMS 0.000094239 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= -4.02D-04 DEPred=-3.27D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-02 DXNew= 5.0454D-01 1.9681D-01 Trust test= 1.23D+00 RLast= 6.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.19507 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.19507 RFO step: Lambda= 0.00000000D+00 EMin= 1.95070446D-01 Quartic linear search produced a step of -0.00803. Iteration 1 RMS(Cart)= 0.00037232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85861 -0.00009 -0.00053 0.00000 -0.00053 3.85808 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-2.257955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0419 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.213739 0.276947 0.000000 2 17 0 -0.173529 0.359658 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 1.020943 2 17 0 0.000000 0.000000 -1.020943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9327049 6.9327049 ********************************************************************** 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 -- -101.60299-101.60299 -9.51830 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27044 -7.27044 Alpha occ. eigenvalues -- -0.93309 -0.77748 -0.47391 -0.40693 -0.40693 Alpha occ. eigenvalues -- -0.31362 -0.31362 Alpha virt. eigenvalues -- -0.14211 0.31750 0.36766 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40843 0.45496 0.45496 0.50903 0.71419 Alpha virt. eigenvalues -- 0.71419 0.75440 0.81789 0.81789 0.84255 Alpha virt. eigenvalues -- 0.84255 0.93820 0.93820 1.25618 4.11834 Alpha virt. eigenvalues -- 4.21371 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60299-101.60299 -9.51830 -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 -7.27046 -7.27046 -7.27044 -7.27044 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 -0.00528 0.00000 0.00000 0.00151 -0.01282 26 3PX 0.00000 -0.00315 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00315 0.00000 0.00000 28 3PZ 0.00151 0.00000 0.00000 0.08861 -0.01089 29 4S -0.01282 0.00000 0.00000 -0.01089 -0.01208 30 4PX 0.00000 -0.01172 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01172 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01946 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 0.00226 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 0.31212 12 4PY 0.00000 0.31212 13 4PZ 0.00000 0.00000 0.06770 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 -0.01172 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01172 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01946 -0.00001 -0.00001 30 4PX -0.02388 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02388 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02613 -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 0.00987 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 0.00226 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 -0.15835 0.00000 0.00000 0.00000 1.28656 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 0.43575 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 0.58058 29 4S 0.00000 0.00000 0.00000 0.23022 30 4PX 0.37062 0.00000 0.00000 0.00000 0.31212 31 4PY 0.00000 0.37062 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12140 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 -0.00393 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 0.31212 32 4PZ 0.00000 0.06770 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 0.00987 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 1.50376 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78638 10 4S 0.53142 11 4PX 0.63193 12 4PY 0.63193 13 4PZ 0.23192 14 5XX -0.02456 15 5YY -0.02456 16 5ZZ 0.02168 17 5XY 0.00000 18 5XZ 0.00592 19 5YZ 0.00592 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50376 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78638 29 4S 0.53142 30 4PX 0.63193 31 4PY 0.63193 32 4PZ 0.23192 33 5XX -0.02456 34 5YY -0.02456 35 5ZZ 0.02168 36 5XY 0.00000 37 5XZ 0.00592 38 5YZ 0.00592 Condensed to atoms (all electrons): 1 2 1 Cl 16.962784 0.037216 2 Cl 0.037216 16.962784 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): = 180.8985 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= -25.3578 YY= -25.3578 ZZ= -22.3782 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9932 YY= -0.9932 ZZ= 1.9864 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= -27.7037 YYYY= -27.7037 ZZZZ= -156.0234 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2346 XXZZ= -35.4837 YYZZ= -35.4837 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.489751845910D+01 E-N=-2.336790848749D+03 KE= 9.176457615497D+02 Symmetry AG KE= 3.690116911712D+02 Symmetry B1G KE= 2.350996962949D-34 Symmetry B2G KE= 4.631625701592D+01 Symmetry B3G KE= 4.631625701592D+01 Symmetry AU KE= 3.233974247220D-34 Symmetry B1U KE= 3.649882901316D+02 Symmetry B2U KE= 4.550663310753D+01 Symmetry B3U KE= 4.550663310753D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602986 136.907352 2 (SGG)--O -101.602985 136.907294 3 (SGU)--O -9.518297 21.549338 4 (SGG)--O -9.518284 21.549951 5 (SGU)--O -7.285920 20.532008 6 (SGG)--O -7.285920 20.544539 7 (PIG)--O -7.270459 20.556191 8 (PIG)--O -7.270459 20.556191 9 (PIU)--O -7.270435 20.559724 10 (PIU)--O -7.270435 20.559724 11 (SGG)--O -0.933092 2.935128 12 (SGU)--O -0.777480 3.505447 13 (SGG)--O -0.473909 2.568934 14 (PIU)--O -0.406931 2.193592 15 (PIU)--O -0.406931 2.193592 16 (PIG)--O -0.313619 2.601937 17 (PIG)--O -0.313619 2.601937 18 (SGU)--V -0.142108 3.042210 19 (SGG)--V 0.317498 2.232083 20 (SGU)--V 0.367662 2.675322 21 (PIU)--V 0.405525 2.777354 22 (PIU)--V 0.405525 2.777354 23 (SGG)--V 0.408425 2.079397 24 (PIG)--V 0.454964 2.583520 25 (PIG)--V 0.454964 2.583520 26 (SGU)--V 0.509025 2.275659 27 (PIU)--V 0.714192 2.496871 28 (PIU)--V 0.714192 2.496871 29 (SGG)--V 0.754405 3.132917 30 (DLTG)--V 0.817887 2.609314 31 (DLTG)--V 0.817889 2.609314 32 (DLTU)--V 0.842547 2.640805 33 (DLTU)--V 0.842549 2.640805 34 (PIG)--V 0.938201 2.784254 35 (PIG)--V 0.938201 2.784254 36 (SGU)--V 1.256179 3.069061 37 (SGG)--V 4.118342 15.014964 38 (SGU)--V 4.213706 14.943400 Total kinetic energy from orbitals= 9.176457615497D+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: 01524069_Cl2opt 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 -100.78638 2 Cl 1 S Cor( 2S) 1.99994 -10.20122 3 Cl 1 S Val( 3S) 1.94197 -0.94103 4 Cl 1 S Ryd( 4S) 0.00255 0.46451 5 Cl 1 S Ryd( 5S) 0.00000 4.14139 6 Cl 1 px Cor( 2p) 2.00000 -7.26960 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 -7.26960 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) 1.04414 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46889 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) 0.00814 0.88248 20 Cl 2 S Cor( 1S) 2.00000 -100.78638 21 Cl 2 S Cor( 2S) 1.99994 -10.20122 22 Cl 2 S Val( 3S) 1.94197 -0.94103 23 Cl 2 S Ryd( 4S) 0.00255 0.46451 24 Cl 2 S Ryd( 5S) 0.00000 4.14139 25 Cl 2 px Cor( 2p) 2.00000 -7.26960 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 -7.26960 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) 1.04414 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46889 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) 0.00814 0.88248 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97978 0.02030 17.00000 Cl 2 0.00000 9.99992 6.97978 0.02030 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95956 0.04060 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95956 ( 99.7112% of 14) Natural Minimal Basis 33.95940 ( 99.8806% of 34) Natural Rydberg Basis 0.04060 ( 0.1194% 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 13.99052 ( 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( 5.89%)p15.83( 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 -0.0569 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.89%)p15.83( 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 0.0569 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. (0.00231) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.26%)d 4.48( 81.74%) 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. (0.00231) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.26%)d 4.48( 81.74%) 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 5.56( 4.56%)d99.99( 94.62%) 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 -0.1893 0.0000 0.0000 0.0000 0.0000 -0.9727 21. (0.00003) RY*( 4)Cl 1 s( 32.72%)p 1.93( 63.11%)d 0.13( 4.17%) 22. (0.00000) RY*( 5)Cl 1 s( 66.50%)p 0.50( 33.29%)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( 81.76%)d 0.22( 18.24%) 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( 81.76%)d 0.22( 18.24%) 28. (0.00231) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.26%)d 4.48( 81.74%) 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. (0.00231) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.26%)d 4.48( 81.74%) 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 5.56( 4.56%)d99.99( 94.62%) 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 0.1893 0.0000 0.0000 0.0000 0.0000 -0.9727 31. (0.00003) RY*( 4)Cl 2 s( 32.72%)p 1.93( 63.11%)d 0.13( 4.17%) 32. (0.00000) RY*( 5)Cl 2 s( 66.50%)p 0.50( 33.29%)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( 81.76%)d 0.22( 18.24%) 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( 81.76%)d 0.22( 18.24%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.89%)p15.83( 93.31%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.89%)p15.83( 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 -0.62980 2. CR ( 1)Cl 1 2.00000 -100.78638 3. CR ( 2)Cl 1 1.99994 -10.20120 4. CR ( 3)Cl 1 2.00000 -7.26960 5. CR ( 4)Cl 1 2.00000 -7.26960 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78638 8. CR ( 2)Cl 2 1.99994 -10.20120 9. CR ( 3)Cl 2 2.00000 -7.26960 10. CR ( 4)Cl 2 2.00000 -7.26960 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91204 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 -0.91204 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 0.00231 0.71783 19. RY*( 2)Cl 1 0.00231 0.71783 20. RY*( 3)Cl 1 0.00016 0.78270 21. RY*( 4)Cl 1 0.00003 0.63774 22. RY*( 5)Cl 1 0.00000 0.38326 23. RY*( 6)Cl 1 0.00000 0.83022 24. RY*( 7)Cl 1 0.00000 4.14356 25. RY*( 8)Cl 1 0.00000 0.53736 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53736 28. RY*( 1)Cl 2 0.00231 0.71783 29. RY*( 2)Cl 2 0.00231 0.71783 30. RY*( 3)Cl 2 0.00016 0.78270 31. RY*( 4)Cl 2 0.00003 0.63774 32. RY*( 5)Cl 2 0.00000 0.38326 33. RY*( 6)Cl 2 0.00000 0.83022 34. RY*( 7)Cl 2 0.00000 4.14356 35. RY*( 8)Cl 2 0.00000 0.53736 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53736 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09229 ------------------------------- 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-135-018|FOpt|RB3LYP|6-31G(d,p)|Cl2|SY4618|2 2-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||01524069_Cl2opt||0,1|Cl,-2.2137390907,0. 2769467616,0.|Cl,-0.1735287293,0.3596579984,0.||Version=EM64W-G09RevD. 01|State=1-SGG|HF=-920.3498788|RMSD=4.612e-009|RMSF=5.441e-005|Dipole= 0.,0.,0.|Quadrupole=1.4732234,-0.7347942,-0.7384291,0.0896616,0.,0.|PG =D*H [C*(Cl1.Cl1)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 11:18:12 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\sy4618\Comp labs 3\01524069_Cl2opt.chk" --------------- 01524069_Cl2opt --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-2.2137390907,0.2769467616,0. Cl,0,-0.1735287293,0.3596579984,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0419 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 -2.213739 0.276947 0.000000 2 17 0 -0.173529 0.359658 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 1.020943 2 17 0 0.000000 0.000000 -1.020943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9327049 6.9327049 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 74.8975184591 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\sy4618\Comp labs 3\01524069_Cl2opt.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) = -920.349878840 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= 8.51D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.56D-01 4.35D-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 1.32D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.67D-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= 2.16D-14 7.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.60D-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 -- -101.60299-101.60299 -9.51830 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27044 -7.27044 Alpha occ. eigenvalues -- -0.93309 -0.77748 -0.47391 -0.40693 -0.40693 Alpha occ. eigenvalues -- -0.31362 -0.31362 Alpha virt. eigenvalues -- -0.14211 0.31750 0.36766 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40843 0.45496 0.45496 0.50903 0.71419 Alpha virt. eigenvalues -- 0.71419 0.75440 0.81789 0.81789 0.84255 Alpha virt. eigenvalues -- 0.84255 0.93820 0.93820 1.25618 4.11834 Alpha virt. eigenvalues -- 4.21371 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60299-101.60299 -9.51830 -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 0.00987 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 0.00226 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 -0.15835 0.00000 0.00000 0.00000 1.28656 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 0.43575 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 0.58058 29 4S 0.00000 0.00000 0.00000 0.23022 30 4PX 0.37062 0.00000 0.00000 0.00000 0.31212 31 4PY 0.00000 0.37062 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12140 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 -0.00393 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 0.31212 32 4PZ 0.00000 0.06770 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 0.00987 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 1.50376 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78638 10 4S 0.53142 11 4PX 0.63193 12 4PY 0.63193 13 4PZ 0.23192 14 5XX -0.02456 15 5YY -0.02456 16 5ZZ 0.02168 17 5XY 0.00000 18 5XZ 0.00592 19 5YZ 0.00592 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50376 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78638 29 4S 0.53142 30 4PX 0.63193 31 4PY 0.63193 32 4PZ 0.23192 33 5XX -0.02456 34 5YY -0.02456 35 5ZZ 0.02168 36 5XY 0.00000 37 5XZ 0.00592 38 5YZ 0.00592 Condensed to atoms (all electrons): 1 2 1 Cl 16.962784 0.037216 2 Cl 0.037216 16.962784 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): = 180.8985 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= -25.3578 YY= -25.3578 ZZ= -22.3782 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9932 YY= -0.9932 ZZ= 1.9864 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= -27.7037 YYYY= -27.7037 ZZZZ= -156.0234 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2346 XXZZ= -35.4837 YYZZ= -35.4837 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.489751845910D+01 E-N=-2.336790848769D+03 KE= 9.176457615635D+02 Symmetry AG KE= 3.690116911832D+02 Symmetry B1G KE= 1.708659928023D-34 Symmetry B2G KE= 4.631625701158D+01 Symmetry B3G KE= 4.631625701158D+01 Symmetry AU KE= 2.340897611192D-34 Symmetry B1U KE= 3.649882901331D+02 Symmetry B2U KE= 4.550663311203D+01 Symmetry B3U KE= 4.550663311203D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602986 136.907352 2 (SGG)--O -101.602985 136.907294 3 (SGU)--O -9.518297 21.549338 4 (SGG)--O -9.518284 21.549951 5 (SGU)--O -7.285920 20.532008 6 (SGG)--O -7.285920 20.544539 7 (PIG)--O -7.270459 20.556191 8 (PIG)--O -7.270459 20.556191 9 (PIU)--O -7.270435 20.559724 10 (PIU)--O -7.270435 20.559724 11 (SGG)--O -0.933092 2.935128 12 (SGU)--O -0.777480 3.505447 13 (SGG)--O -0.473909 2.568934 14 (PIU)--O -0.406931 2.193592 15 (PIU)--O -0.406931 2.193592 16 (PIG)--O -0.313619 2.601937 17 (PIG)--O -0.313619 2.601937 18 (SGU)--V -0.142108 3.042210 19 (SGG)--V 0.317498 2.232083 20 (SGU)--V 0.367662 2.675322 21 (PIU)--V 0.405525 2.777354 22 (PIU)--V 0.405525 2.777354 23 (SGG)--V 0.408425 2.079397 24 (PIG)--V 0.454964 2.583520 25 (PIG)--V 0.454964 2.583520 26 (SGU)--V 0.509025 2.275659 27 (PIU)--V 0.714192 2.496871 28 (PIU)--V 0.714192 2.496871 29 (SGG)--V 0.754405 3.132917 30 (DLTG)--V 0.817887 2.609314 31 (DLTG)--V 0.817889 2.609314 32 (DLTU)--V 0.842547 2.640805 33 (DLTU)--V 0.842549 2.640805 34 (PIG)--V 0.938201 2.784254 35 (PIG)--V 0.938201 2.784254 36 (SGU)--V 1.256179 3.069061 37 (SGG)--V 4.118342 15.014964 38 (SGU)--V 4.213706 14.943400 Total kinetic energy from orbitals= 9.176457615635D+02 Exact polarizability: 10.702 0.000 10.702 0.000 0.000 33.870 Approx polarizability: 13.736 0.000 13.736 0.000 0.000 58.386 ******************************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: 01524069_Cl2opt 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 -100.78638 2 Cl 1 S Cor( 2S) 1.99994 -10.20122 3 Cl 1 S Val( 3S) 1.94197 -0.94103 4 Cl 1 S Ryd( 4S) 0.00255 0.46451 5 Cl 1 S Ryd( 5S) 0.00000 4.14139 6 Cl 1 px Cor( 2p) 2.00000 -7.26960 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 -7.26960 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) 1.04414 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46889 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) 0.00814 0.88248 20 Cl 2 S Cor( 1S) 2.00000 -100.78638 21 Cl 2 S Cor( 2S) 1.99994 -10.20122 22 Cl 2 S Val( 3S) 1.94197 -0.94103 23 Cl 2 S Ryd( 4S) 0.00255 0.46451 24 Cl 2 S Ryd( 5S) 0.00000 4.14139 25 Cl 2 px Cor( 2p) 2.00000 -7.26960 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 -7.26960 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) 1.04414 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46889 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) 0.00814 0.88248 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97978 0.02030 17.00000 Cl 2 0.00000 9.99992 6.97978 0.02030 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95956 0.04060 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95956 ( 99.7112% of 14) Natural Minimal Basis 33.95940 ( 99.8806% of 34) Natural Rydberg Basis 0.04060 ( 0.1194% 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 13.99052 ( 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( 5.89%)p15.83( 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 -0.0569 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.89%)p15.83( 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 0.0569 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. (0.00231) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.26%)d 4.48( 81.74%) 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. (0.00231) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.26%)d 4.48( 81.74%) 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 5.56( 4.56%)d99.99( 94.62%) 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 -0.1893 0.0000 0.0000 0.0000 0.0000 -0.9727 21. (0.00003) RY*( 4)Cl 1 s( 32.72%)p 1.93( 63.11%)d 0.13( 4.17%) 22. (0.00000) RY*( 5)Cl 1 s( 66.50%)p 0.50( 33.29%)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( 81.76%)d 0.22( 18.24%) 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( 81.76%)d 0.22( 18.24%) 28. (0.00231) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.26%)d 4.48( 81.74%) 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. (0.00231) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.26%)d 4.48( 81.74%) 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 5.56( 4.56%)d99.99( 94.62%) 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 0.1893 0.0000 0.0000 0.0000 0.0000 -0.9727 31. (0.00003) RY*( 4)Cl 2 s( 32.72%)p 1.93( 63.11%)d 0.13( 4.17%) 32. (0.00000) RY*( 5)Cl 2 s( 66.50%)p 0.50( 33.29%)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( 81.76%)d 0.22( 18.24%) 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( 81.76%)d 0.22( 18.24%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.89%)p15.83( 93.31%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.89%)p15.83( 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 -0.62980 2. CR ( 1)Cl 1 2.00000 -100.78638 3. CR ( 2)Cl 1 1.99994 -10.20120 4. CR ( 3)Cl 1 2.00000 -7.26960 5. CR ( 4)Cl 1 2.00000 -7.26960 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78638 8. CR ( 2)Cl 2 1.99994 -10.20120 9. CR ( 3)Cl 2 2.00000 -7.26960 10. CR ( 4)Cl 2 2.00000 -7.26960 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91204 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 -0.91204 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 0.00231 0.71783 19. RY*( 2)Cl 1 0.00231 0.71783 20. RY*( 3)Cl 1 0.00016 0.78270 21. RY*( 4)Cl 1 0.00003 0.63774 22. RY*( 5)Cl 1 0.00000 0.38326 23. RY*( 6)Cl 1 0.00000 0.83022 24. RY*( 7)Cl 1 0.00000 4.14356 25. RY*( 8)Cl 1 0.00000 0.53736 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53736 28. RY*( 1)Cl 2 0.00231 0.71783 29. RY*( 2)Cl 2 0.00231 0.71783 30. RY*( 3)Cl 2 0.00016 0.78270 31. RY*( 4)Cl 2 0.00003 0.63774 32. RY*( 5)Cl 2 0.00000 0.38326 33. RY*( 6)Cl 2 0.00000 0.83022 34. RY*( 7)Cl 2 0.00000 4.14356 35. RY*( 8)Cl 2 0.00000 0.53736 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53736 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09229 ------------------------------- 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 --- 0.0060 0.0071 0.0071 11.3173 11.3173 520.1319 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 -- 520.1319 Red. masses -- 34.9689 Frc consts -- 5.5739 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 260.32281 260.32281 X 0.00000 0.78416 0.62056 Y 0.00000 -0.62056 0.78416 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33272 Rotational constant (GHZ): 6.932705 Zero-point vibrational energy 3111.1 (Joules/Mol) 0.74357 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.35 (Kelvin) Zero-point correction= 0.001185 (Hartree/Particle) Thermal correction to Energy= 0.003755 Thermal correction to Enthalpy= 0.004699 Thermal correction to Gibbs Free Energy= -0.020664 Sum of electronic and zero-point Energies= -920.348694 Sum of electronic and thermal Energies= -920.346124 Sum of electronic and thermal Enthalpies= -920.345180 Sum of electronic and thermal Free Energies= -920.370543 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.356 6.173 53.381 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 0.610 Vibration 1 0.875 1.205 0.610 Q Log10(Q) Ln(Q) Total Bot 0.319615D+10 9.504627 21.885212 Total V=0 0.112115D+11 10.049664 23.140206 Vib (Bot) 0.310295D+00 -0.508225 -1.170232 Vib (Bot) 1 0.310295D+00 -0.508225 -1.170232 Vib (V=0) 0.108846D+01 0.036812 0.084762 Vib (V=0) 1 0.108846D+01 0.036812 0.084762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.448053D+03 2.651330 6.104913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000094163 0.000003817 0.000000000 2 17 -0.000094163 -0.000003817 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094163 RMS 0.000054410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094241 RMS 0.000094241 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 0.17901 ITU= 0 Eigenvalues --- 0.17901 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.99D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85861 -0.00009 0.00000 -0.00053 -0.00053 3.85808 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-2.480710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0419 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-018|Freq|RB3LYP|6-31G(d,p)|Cl2|SY4618|2 2-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||01524069_Cl2opt||0,1|Cl,-2.2137390907,0.2769467616,0.| Cl,-0.1735287293,0.3596579984,0.||Version=EM64W-G09RevD.01|State=1-SGG |HF=-920.3498788|RMSD=1.442e-010|RMSF=5.441e-005|ZeroPoint=0.0011849|T hermal=0.003755|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=33.8319025,0.9376788,10.7405075,0.,0 .,10.7024935|PG=D*H [C*(Cl1.Cl1)]|NImag=0||0.17871333,0.00724170,0.000 37833,0.,0.,0.00008475,-0.17871333,-0.00724170,0.,0.17871333,-0.007241 70,-0.00037833,0.,0.00724170,0.00037833,0.,0.,-0.00008475,0.,0.,0.0000 8475||-0.00009416,-0.00000382,0.,0.00009416,0.00000382,0.|||@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 11:18:41 2019.