Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4948. 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 03-Mar-2016 ****************************************** %chk=H:\1styearlab\LWY_CL2_INPUT_OPTIMISE.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; ---------------------- LWY_CL2_INPUT_OPTIMISE ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 1.5 Cl 0. 0. -1.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.500000 2 17 0 0.000000 0.000000 -1.500000 --------------------------------------------------------------------- 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 1.500000 2 17 0 0.000000 0.000000 -1.500000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.2116137 3.2116137 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 50.9774044275 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.268037995 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.62022-101.62022 -9.52948 -9.52947 -7.29829 Alpha occ. eigenvalues -- -7.29828 -7.28195 -7.28195 -7.28194 -7.28194 Alpha occ. eigenvalues -- -0.84163 -0.82417 -0.39233 -0.36270 -0.36270 Alpha occ. eigenvalues -- -0.34824 -0.34824 Alpha virt. eigenvalues -- -0.28678 0.28501 0.34597 0.38721 0.38721 Alpha virt. eigenvalues -- 0.42870 0.46258 0.46258 0.54125 0.80908 Alpha virt. eigenvalues -- 0.81053 0.81053 0.81467 0.81467 0.83242 Alpha virt. eigenvalues -- 0.83243 0.83251 0.83252 0.90509 4.13579 Alpha virt. eigenvalues -- 4.18268 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGG)--O Eigenvalues -- -101.62022-101.62022 -9.52948 -9.52947 -7.29829 1 1 Cl 1S 0.70428 0.70428 -0.20132 -0.20133 -0.00045 2 2S 0.01071 0.01072 0.72302 0.72289 0.00173 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 -0.00001 -0.00002 -0.00152 -0.00156 0.70062 6 3S -0.01488 -0.01482 0.05176 0.05134 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 0.00002 0.00002 -0.00049 -0.00015 0.02059 10 4S 0.00119 0.00108 -0.00942 -0.00765 -0.00072 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 -0.00007 0.00000 0.00134 -0.00018 -0.00521 14 5XX 0.00533 0.00534 -0.01151 -0.01188 0.00019 15 5YY 0.00533 0.00534 -0.01151 -0.01188 0.00019 16 5ZZ 0.00535 0.00533 -0.01125 -0.01122 -0.00018 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 0.20132 -0.20133 -0.00045 21 2S -0.01071 0.01072 -0.72302 0.72289 0.00173 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 -0.00001 0.00002 -0.00152 0.00156 -0.70062 25 3S 0.01488 -0.01482 -0.05176 0.05134 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 0.00002 -0.00002 -0.00049 0.00015 -0.02059 29 4S -0.00119 0.00108 0.00942 -0.00765 -0.00072 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 -0.00007 0.00000 0.00134 0.00018 0.00521 33 5XX -0.00533 0.00534 0.01151 -0.01188 0.00019 34 5YY -0.00533 0.00534 0.01151 -0.01188 0.00019 35 5ZZ -0.00535 0.00533 0.01125 -0.01122 -0.00018 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 -- -7.29828 -7.28195 -7.28195 -7.28194 -7.28194 1 1 Cl 1S -0.00047 0.00000 0.00000 0.00000 0.00000 2 2S 0.00150 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70095 0.00000 0.00000 0.70101 4 2PY 0.00000 0.00000 0.70095 0.70101 0.00000 5 2PZ 0.70060 0.00000 0.00000 0.00000 0.00000 6 3S -0.00059 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01960 0.00000 0.00000 0.01927 8 3PY 0.00000 0.00000 0.01960 0.01927 0.00000 9 3PZ 0.02090 0.00000 0.00000 0.00000 0.00000 10 4S 0.00238 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00556 0.00000 0.00000 -0.00477 12 4PY 0.00000 0.00000 -0.00556 -0.00477 0.00000 13 4PZ -0.00763 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00040 0.00000 0.00000 0.00000 0.00000 15 5YY -0.00040 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00001 0.00000 0.00000 -0.00013 19 5YZ 0.00000 0.00000 -0.00001 -0.00013 0.00000 20 2 Cl 1S 0.00047 0.00000 0.00000 0.00000 0.00000 21 2S -0.00150 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70095 0.00000 0.00000 0.70101 23 2PY 0.00000 0.00000 -0.70095 0.70101 0.00000 24 2PZ 0.70060 0.00000 0.00000 0.00000 0.00000 25 3S 0.00059 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01960 0.00000 0.00000 0.01927 27 3PY 0.00000 0.00000 -0.01960 0.01927 0.00000 28 3PZ 0.02090 0.00000 0.00000 0.00000 0.00000 29 4S -0.00238 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00556 0.00000 0.00000 -0.00477 31 4PY 0.00000 0.00000 0.00556 -0.00477 0.00000 32 4PZ -0.00763 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00040 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00040 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00001 0.00000 0.00000 0.00013 38 5YZ 0.00000 0.00000 -0.00001 0.00013 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.84163 -0.82417 -0.39233 -0.36270 -0.36270 1 1 Cl 1S 0.06096 0.06231 0.00510 0.00000 0.00000 2 2S -0.27395 -0.27927 -0.02082 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.20278 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.20278 5 2PZ 0.00612 -0.00438 -0.19677 0.00000 0.00000 6 3S 0.56317 0.57976 0.05783 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.52270 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.52270 9 3PZ -0.01421 0.01008 0.50174 0.00000 0.00000 10 4S 0.22052 0.22301 0.00949 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.27044 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.27044 13 4PZ -0.00737 0.00505 0.25668 0.00000 0.00000 14 5XX -0.01274 -0.01082 0.00506 0.00000 0.00000 15 5YY -0.01274 -0.01082 0.00506 0.00000 0.00000 16 5ZZ 0.00339 -0.00043 -0.01036 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00389 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00389 20 2 Cl 1S 0.06096 -0.06231 0.00510 0.00000 0.00000 21 2S -0.27395 0.27927 -0.02082 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.20278 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.20278 24 2PZ -0.00612 -0.00438 0.19677 0.00000 0.00000 25 3S 0.56317 -0.57976 0.05783 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.52270 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.52270 28 3PZ 0.01421 0.01008 -0.50174 0.00000 0.00000 29 4S 0.22052 -0.22301 0.00949 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.27044 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.27044 32 4PZ 0.00737 0.00505 -0.25668 0.00000 0.00000 33 5XX -0.01274 0.01082 0.00506 0.00000 0.00000 34 5YY -0.01274 0.01082 0.00506 0.00000 0.00000 35 5ZZ 0.00339 0.00043 -0.01036 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00389 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00389 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.34824 -0.34824 -0.28678 0.28501 0.34597 1 1 Cl 1S 0.00000 0.00000 -0.00509 -0.05153 -0.04180 2 2S 0.00000 0.00000 0.02037 0.08640 0.06440 3 2PX -0.20897 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.20897 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21608 -0.04087 0.12681 6 3S 0.00000 0.00000 -0.05993 -0.98146 -0.81729 7 3PX 0.54211 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.54211 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.56103 0.13319 -0.48608 10 4S 0.00000 0.00000 -0.00794 1.12633 0.96241 11 4PX 0.27136 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.27136 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.29897 -0.03005 0.54116 14 5XX 0.00000 0.00000 -0.00395 -0.07753 -0.05020 15 5YY 0.00000 0.00000 -0.00395 -0.07753 -0.05020 16 5ZZ 0.00000 0.00000 0.00898 -0.02648 -0.05078 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00192 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00192 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00509 -0.05153 0.04180 21 2S 0.00000 0.00000 -0.02037 0.08640 -0.06440 22 2PX 0.20897 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.20897 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21608 0.04087 0.12681 25 3S 0.00000 0.00000 0.05993 -0.98146 0.81729 26 3PX -0.54211 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.54211 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.56103 -0.13319 -0.48608 29 4S 0.00000 0.00000 0.00794 1.12633 -0.96241 30 4PX -0.27136 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.27136 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.29897 0.03005 0.54116 33 5XX 0.00000 0.00000 0.00395 -0.07753 0.05020 34 5YY 0.00000 0.00000 0.00395 -0.07753 0.05020 35 5ZZ 0.00000 0.00000 -0.00898 -0.02648 0.05078 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00192 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00192 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.38721 0.38721 0.42870 0.46258 0.46258 1 1 Cl 1S 0.00000 0.00000 0.00696 0.00000 0.00000 2 2S 0.00000 0.00000 0.00273 0.00000 0.00000 3 2PX 0.20998 0.00000 0.00000 0.20846 0.00000 4 2PY 0.00000 0.20998 0.00000 0.00000 0.20846 5 2PZ 0.00000 0.00000 -0.21700 0.00000 0.00000 6 3S 0.00000 0.00000 0.16881 0.00000 0.00000 7 3PX -0.80169 0.00000 0.00000 -0.82047 0.00000 8 3PY 0.00000 -0.80169 0.00000 0.00000 -0.82047 9 3PZ 0.00000 0.00000 0.82074 0.00000 0.00000 10 4S 0.00000 0.00000 -0.31246 0.00000 0.00000 11 4PX 0.82076 0.00000 0.00000 0.94341 0.00000 12 4PY 0.00000 0.82076 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0.00000 0.00000 -0.00014 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00052 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00005 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00005 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00086 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00004 19 5YZ 0.00000 0.00000 0.00000 0.00004 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16142 21 2S 0.00000 0.00000 0.00000 0.00000 -0.16578 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 0.00000 0.00000 0.00000 0.00065 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 0.00004 0.00000 0.00000 0.00000 0.00000 29 4S 0.00005 0.00000 0.00000 0.00000 0.00221 30 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00005 0.00000 32 4PZ 0.00052 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00000 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 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 2.39808 22 2PX 0.00000 2.13506 23 2PY 0.00000 0.00000 2.13506 24 2PZ 0.00000 0.00000 0.00000 2.04098 25 3S -0.16332 0.00000 0.00000 0.00000 1.32475 26 3PX 0.00000 -0.12499 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12499 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.04542 0.00000 29 4S -0.06913 0.00000 0.00000 0.00000 0.41809 30 4PX 0.00000 -0.01696 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01696 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00851 0.00000 33 5XX -0.00319 0.00000 0.00000 0.00000 -0.02108 34 5YY -0.00319 0.00000 0.00000 0.00000 -0.02108 35 5ZZ -0.00513 0.00000 0.00000 0.00000 -0.00037 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 1.13571 27 3PY 0.00000 1.13571 28 3PZ 0.00000 0.00000 0.50582 29 4S 0.00000 0.00000 0.00000 0.19722 30 4PX 0.35994 0.00000 0.00000 0.00000 0.29365 31 4PY 0.00000 0.35994 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.16067 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00604 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00604 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00092 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 0.29365 32 4PZ 0.00000 0.13210 33 5XX 0.00000 0.00000 0.00127 34 5YY 0.00000 0.00000 0.00042 0.00127 35 5ZZ 0.00000 0.00000 0.00015 0.00015 0.00086 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 0.00004 38 5YZ 0.00000 0.00000 0.00004 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98845 3 2PX 1.99312 4 2PY 1.99312 5 2PZ 1.98638 6 3S 1.53589 7 3PX 1.37042 8 3PY 1.37042 9 3PZ 0.65419 10 4S 0.53699 11 4PX 0.63637 12 4PY 0.63637 13 4PZ 0.35930 14 5XX -0.02856 15 5YY -0.02856 16 5ZZ -0.00274 17 5XY 0.00000 18 5XZ 0.00009 19 5YZ 0.00009 20 2 Cl 1S 1.99867 21 2S 1.98845 22 2PX 1.99312 23 2PY 1.99312 24 2PZ 1.98638 25 3S 1.53589 26 3PX 1.37042 27 3PY 1.37042 28 3PZ 0.65419 29 4S 0.53699 30 4PX 0.63637 31 4PY 0.63637 32 4PZ 0.35930 33 5XX -0.02856 34 5YY -0.02856 35 5ZZ -0.00274 36 5XY 0.00000 37 5XZ 0.00009 38 5YZ 0.00009 Condensed to atoms (all electrons): 1 2 1 Cl 16.894984 0.105016 2 Cl 0.105016 16.894984 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): = 326.8695 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= -25.8562 YY= -25.8562 ZZ= -20.4931 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7877 YY= -1.7877 ZZ= 3.5754 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= -28.6591 YYYY= -28.6591 ZZZZ= -306.2573 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5530 XXZZ= -65.9131 YYZZ= -65.9131 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.097740442750D+01 E-N=-2.288377647075D+03 KE= 9.171275193267D+02 Symmetry AG KE= 3.688102548621D+02 Symmetry B1G KE= 4.163044212749D-37 Symmetry B2G KE= 4.603777287839D+01 Symmetry B3G KE= 4.603777287839D+01 Symmetry AU KE= 9.517074602152D-37 Symmetry B1U KE= 3.647514572753D+02 Symmetry B2U KE= 4.574513071627D+01 Symmetry B3U KE= 4.574513071627D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.620217 136.908120 2 (SGG)--O -101.620215 136.908410 3 (SGU)--O -9.529477 21.556757 4 (SGG)--O -9.529469 21.557128 5 (SGG)--O -7.298290 20.544805 6 (SGU)--O -7.298282 20.544178 7 (PIG)--O -7.281954 20.561151 8 (PIG)--O -7.281954 20.561151 9 (PIU)--O -7.281939 20.564007 10 (PIU)--O -7.281939 20.564007 11 (SGG)--O -0.841631 3.206576 12 (SGU)--O -0.824171 3.366673 13 (SGG)--O -0.392327 2.188208 14 (PIU)--O -0.362705 2.308558 15 (PIU)--O -0.362705 2.308558 16 (PIG)--O -0.348243 2.457735 17 (PIG)--O -0.348243 2.457735 18 (SGU)--V -0.286784 2.663044 19 (SGG)--V 0.285006 2.261919 20 (SGU)--V 0.345974 2.373446 21 (PIU)--V 0.387208 2.622472 22 (PIU)--V 0.387208 2.622472 23 (SGG)--V 0.428703 2.871178 24 (PIG)--V 0.462582 2.651796 25 (PIG)--V 0.462582 2.651796 26 (SGU)--V 0.541253 2.476009 27 (SGG)--V 0.809084 2.638432 28 (PIU)--V 0.810535 2.627086 29 (PIU)--V 0.810535 2.627086 30 (PIG)--V 0.814668 2.633271 31 (PIG)--V 0.814668 2.633271 32 (DLTG)--V 0.832425 2.624947 33 (DLTG)--V 0.832434 2.624947 34 (DLTU)--V 0.832512 2.625053 35 (DLTU)--V 0.832520 2.625053 36 (SGU)--V 0.905094 2.835614 37 (SGG)--V 4.135791 14.990361 38 (SGU)--V 4.182676 14.941187 Total kinetic energy from orbitals= 9.171275193267D+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: LWY_CL2_INPUT_OPTIMISE Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.41000 2 Cl 1 S Cor( 2S) 2.00000 -9.70137 3 Cl 1 S Val( 3S) 1.99707 -0.86936 4 Cl 1 S Ryd( 4S) 0.00003 0.37308 5 Cl 1 S Ryd( 5S) 0.00000 4.15356 6 Cl 1 px Cor( 2p) 2.00000 -7.28193 7 Cl 1 px Val( 3p) 1.99996 -0.35547 8 Cl 1 px Ryd( 4p) 0.00001 0.42699 9 Cl 1 py Cor( 2p) 2.00000 -7.28193 10 Cl 1 py Val( 3p) 1.99996 -0.35547 11 Cl 1 py Ryd( 4p) 0.00001 0.42699 12 Cl 1 pz Cor( 2p) 2.00000 -7.29822 13 Cl 1 pz Val( 3p) 1.00239 -0.34092 14 Cl 1 pz Ryd( 4p) 0.00001 0.47616 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83247 16 Cl 1 dxz Ryd( 3d) 0.00003 0.81049 17 Cl 1 dyz Ryd( 3d) 0.00003 0.81049 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83248 19 Cl 1 dz2 Ryd( 3d) 0.00051 0.81343 20 Cl 2 S Cor( 1S) 2.00000 -101.41000 21 Cl 2 S Cor( 2S) 2.00000 -9.70137 22 Cl 2 S Val( 3S) 1.99707 -0.86936 23 Cl 2 S Ryd( 4S) 0.00003 0.37308 24 Cl 2 S Ryd( 5S) 0.00000 4.15356 25 Cl 2 px Cor( 2p) 2.00000 -7.28193 26 Cl 2 px Val( 3p) 1.99996 -0.35547 27 Cl 2 px Ryd( 4p) 0.00001 0.42699 28 Cl 2 py Cor( 2p) 2.00000 -7.28193 29 Cl 2 py Val( 3p) 1.99996 -0.35547 30 Cl 2 py Ryd( 4p) 0.00001 0.42699 31 Cl 2 pz Cor( 2p) 2.00000 -7.29822 32 Cl 2 pz Val( 3p) 1.00239 -0.34092 33 Cl 2 pz Ryd( 4p) 0.00001 0.47616 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83247 35 Cl 2 dxz Ryd( 3d) 0.00003 0.81049 36 Cl 2 dyz Ryd( 3d) 0.00003 0.81049 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83248 38 Cl 2 dz2 Ryd( 3d) 0.00051 0.81343 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99999 6.99938 0.00063 17.00000 Cl 2 0.00000 9.99999 6.99938 0.00063 17.00000 ======================================================================= * Total * 0.00000 19.99999 13.99876 0.00126 34.00000 Natural Population -------------------------------------------------------- Core 19.99999 ( 99.9999% of 20) Valence 13.99876 ( 99.9911% of 14) Natural Minimal Basis 33.99874 ( 99.9963% of 34) Natural Rydberg Basis 0.00126 ( 0.0037% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00)3p( 5.00) Cl 2 [core]3S( 2.00)3p( 5.00) 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 33.99982 0.00018 10 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99999 (100.000% of 20) Valence Lewis 13.99984 ( 99.999% of 14) ================== ============================ Total Lewis 33.99982 ( 99.999% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00018 ( 0.001% of 34) ================== ============================ Total non-Lewis 0.00018 ( 0.001% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 0.26%)p99.99( 99.71%)d 0.09( 0.02%) 0.0000 0.0000 -0.0511 -0.0052 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0152 ( 50.00%) 0.7071*Cl 2 s( 0.26%)p99.99( 99.71%)d 0.09( 0.02%) 0.0000 0.0000 -0.0511 -0.0052 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9986 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0152 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. (2.00000) 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. (2.00000) 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. (2.00000) 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. (2.00000) 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. (1.99998) LP ( 1)Cl 1 s( 99.72%)p 0.00( 0.26%)d 0.00( 0.01%) 0.0000 0.0000 0.9986 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0513 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0117 13. (1.99997) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0000 14. (1.99997) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 15. (1.99998) LP ( 1)Cl 2 s( 99.72%)p 0.00( 0.26%)d 0.00( 0.01%) 0.0000 0.0000 0.9986 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0513 0.0001 0.0000 0.0000 0.0000 0.0000 0.0117 16. (1.99997) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 0.0000 17. (1.99997) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 18. (0.00003) RY*( 1)Cl 1 s( 0.00%)p 1.00( 19.08%)d 4.24( 80.92%) 19. (0.00003) RY*( 2)Cl 1 s( 0.00%)p 1.00( 19.08%)d 4.24( 80.92%) 20. (0.00000) RY*( 3)Cl 1 s( 0.00%)p 1.00( 80.92%)d 0.24( 19.08%) 21. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 80.92%)d 0.24( 19.08%) 22. (0.00001) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 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(100.00%)p 0.00( 0.00%) 25. (0.00000) RY*( 8)Cl 1 s(100.00%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10)Cl 1 s( 0.02%)p 1.37( 0.02%)d99.99( 99.96%) 28. (0.00003) RY*( 1)Cl 2 s( 0.00%)p 1.00( 19.08%)d 4.24( 80.92%) 29. (0.00003) RY*( 2)Cl 2 s( 0.00%)p 1.00( 19.08%)d 4.24( 80.92%) 30. (0.00000) RY*( 3)Cl 2 s( 0.00%)p 1.00( 80.92%)d 0.24( 19.08%) 31. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00( 80.92%)d 0.24( 19.08%) 32. (0.00001) RY*( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 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(100.00%)p 0.00( 0.00%) 35. (0.00000) RY*( 8)Cl 2 s(100.00%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00001) RY*(10)Cl 2 s( 0.02%)p 1.37( 0.02%)d99.99( 99.96%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 0.26%)p99.99( 99.71%)d 0.09( 0.02%) ( 50.00%) -0.7071*Cl 2 s( 0.26%)p99.99( 99.71%)d 0.09( 0.02%) 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 None above threshold 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 -0.39831 2. CR ( 1)Cl 1 2.00000 -101.41000 3. CR ( 2)Cl 1 2.00000 -9.70137 4. CR ( 3)Cl 1 2.00000 -7.28193 5. CR ( 4)Cl 1 2.00000 -7.28193 6. CR ( 5)Cl 1 2.00000 -7.29822 7. CR ( 1)Cl 2 2.00000 -101.41000 8. CR ( 2)Cl 2 2.00000 -9.70137 9. CR ( 3)Cl 2 2.00000 -7.28193 10. CR ( 4)Cl 2 2.00000 -7.28193 11. CR ( 5)Cl 2 2.00000 -7.29822 12. LP ( 1)Cl 1 1.99998 -0.86826 13. LP ( 2)Cl 1 1.99997 -0.35547 14. LP ( 3)Cl 1 1.99997 -0.35547 15. LP ( 1)Cl 2 1.99998 -0.86826 16. LP ( 2)Cl 2 1.99997 -0.35547 17. LP ( 3)Cl 2 1.99997 -0.35547 18. RY*( 1)Cl 1 0.00003 0.73997 19. RY*( 2)Cl 1 0.00003 0.73997 20. RY*( 3)Cl 1 0.00000 0.49751 21. RY*( 4)Cl 1 0.00000 0.49751 22. RY*( 5)Cl 1 0.00001 0.47617 23. RY*( 6)Cl 1 0.00000 0.83247 24. RY*( 7)Cl 1 0.00000 0.37308 25. RY*( 8)Cl 1 0.00000 4.15356 26. RY*( 9)Cl 1 0.00000 0.83248 27. RY*( 10)Cl 1 0.00001 0.81352 28. RY*( 1)Cl 2 0.00003 0.73997 29. RY*( 2)Cl 2 0.00003 0.73997 30. RY*( 3)Cl 2 0.00000 0.49751 31. RY*( 4)Cl 2 0.00000 0.49751 32. RY*( 5)Cl 2 0.00001 0.47617 33. RY*( 6)Cl 2 0.00000 0.83247 34. RY*( 7)Cl 2 0.00000 0.37308 35. RY*( 8)Cl 2 0.00000 4.15356 36. RY*( 9)Cl 2 0.00000 0.83248 37. RY*( 10)Cl 2 0.00001 0.81352 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.28591 ------------------------------- Total Lewis 33.99982 ( 99.9995%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00018 ( 0.0005%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.042778331 2 17 0.000000000 0.000000000 0.042778331 ------------------------------------------------------------------- Cartesian Forces: Max 0.042778331 RMS 0.024698081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042778331 RMS 0.042778331 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 0.03713 ITU= 0 Eigenvalues --- 0.03713 RFO step: Lambda=-2.80683389D-02 EMin= 3.71291651D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.66918 -0.04278 0.00000 -0.30000 -0.30000 5.36918 Item Value Threshold Converged? Maximum Force 0.042778 0.000450 NO RMS Force 0.042778 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.116269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.420623 2 17 0 0.000000 0.000000 -1.420623 --------------------------------------------------------------------- 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 1.420623 2 17 0 0.000000 0.000000 -1.420623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.5805346 3.5805346 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 53.8257399069 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\1styearlab\LWY_CL2_INPUT_OPTIMISE.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) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.281748964 A.U. after 10 cycles NFock= 10 Conv=0.46D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.048520344 2 17 0.000000000 0.000000000 0.048520344 ------------------------------------------------------------------- Cartesian Forces: Max 0.048520344 RMS 0.028013234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048520344 RMS 0.048520344 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= -1.37D-02 DEPred=-1.12D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.23D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.01914 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01914 RFO step: Lambda=-5.90251425D-02 EMin=-1.91400415D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.36918 -0.04852 0.00000 -0.50454 -0.50454 4.86464 Item Value Threshold Converged? Maximum Force 0.048520 0.000450 NO RMS Force 0.048520 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-2.691648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.287128 2 17 0 0.000000 0.000000 -1.287128 --------------------------------------------------------------------- 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 1.287128 2 17 0 0.000000 0.000000 -1.287128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3617627 4.3617627 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 59.4082948286 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\1styearlab\LWY_CL2_INPUT_OPTIMISE.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) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.308098514 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.054804367 2 17 0.000000000 0.000000000 0.054804367 ------------------------------------------------------------------- Cartesian Forces: Max 0.054804367 RMS 0.031641316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054804367 RMS 0.054804367 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.63D-02 DEPred=-2.69D-02 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.79D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.01246 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.01246 RFO step: Lambda=-6.13845564D-02 EMin=-1.24550080D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.60D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86464 -0.05480 0.00000 -0.84853 -0.84853 4.01611 Item Value Threshold Converged? Maximum Force 0.054804 0.000450 NO RMS Force 0.054804 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-5.098685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.062618 2 17 0 0.000000 0.000000 -1.062618 --------------------------------------------------------------------- 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 1.062618 2 17 0 0.000000 0.000000 -1.062618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.3995852 6.3995852 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.9601371542 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.76D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\1styearlab\LWY_CL2_INPUT_OPTIMISE.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) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.347924612 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.023078422 2 17 0.000000000 0.000000000 0.023078422 ------------------------------------------------------------------- Cartesian Forces: Max 0.023078422 RMS 0.013324333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023078422 RMS 0.023078422 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.98D-02 DEPred=-5.10D-02 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 7.81D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.03739 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03739 RFO step: Lambda= 0.00000000D+00 EMin= 3.73893840D-02 Quartic linear search produced a step of 0.19829. Iteration 1 RMS(Cart)= 0.11897389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.15D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01611 -0.02308 -0.16825 0.00000 -0.16825 3.84786 Item Value Threshold Converged? Maximum Force 0.023078 0.000450 NO RMS Force 0.023078 0.000300 NO Maximum Displacement 0.084127 0.001800 NO RMS Displacement 0.118974 0.001200 NO Predicted change in Energy=-3.353809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.018099 2 17 0 0.000000 0.000000 -1.018099 --------------------------------------------------------------------- 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 1.018099 2 17 0 0.000000 0.000000 -1.018099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9714881 6.9714881 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.1067232789 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\1styearlab\LWY_CL2_INPUT_OPTIMISE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349869417 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.001856854 2 17 0.000000000 0.000000000 -0.001856854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856854 RMS 0.001072055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001856854 RMS 0.001856854 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.94D-03 DEPred=-3.35D-03 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.4000D+00 5.0476D-01 Trust test= 5.80D-01 RLast= 1.68D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.14820 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.14820 RFO step: Lambda= 0.00000000D+00 EMin= 1.48199766D-01 Quartic linear search produced a step of -0.06097. Iteration 1 RMS(Cart)= 0.00725387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84786 0.00186 0.01026 0.00000 0.01026 3.85812 Item Value Threshold Converged? Maximum Force 0.001857 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.005129 0.001800 NO RMS Displacement 0.007254 0.001200 NO Predicted change in Energy=-1.125050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020814 2 17 0 0.000000 0.000000 -1.020814 --------------------------------------------------------------------- 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 1.020814 2 17 0 0.000000 0.000000 -1.020814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344638 6.9344638 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 74.9070187118 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\1styearlab\LWY_CL2_INPUT_OPTIMISE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.349878865 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000006583 2 17 0.000000000 0.000000000 0.000006583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000003801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006583 RMS 0.000006583 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -9.45D-06 DEPred=-1.13D-05 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 2.4000D+00 3.0776D-02 Trust test= 8.40D-01 RLast= 1.03D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.18165 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.18165 RFO step: Lambda= 0.00000000D+00 EMin= 1.81647847D-01 Quartic linear search produced a step of -0.00358. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85812 -0.00001 -0.00004 0.00000 -0.00004 3.85808 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.192751D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020814 2 17 0 0.000000 0.000000 -1.020814 --------------------------------------------------------------------- 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 1.020814 2 17 0 0.000000 0.000000 -1.020814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344638 6.9344638 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40830 0.45496 0.45496 0.50906 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25632 4.11825 Alpha virt. eigenvalues -- 4.21380 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70085 0.00000 0.70092 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 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00618 0.00000 -0.00477 0.00000 31 4PY 0.00000 0.00000 0.00618 0.00000 -0.00477 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00027 0.00000 0.00029 0.00000 38 5YZ 0.00000 0.00000 -0.00027 0.00000 0.00029 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28257 -0.08073 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 5 2PZ 0.05182 -0.02660 -0.20298 0.00000 0.00000 6 3S 0.51039 0.58781 0.17694 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 9 3PZ -0.12647 0.06049 0.51939 0.00000 0.00000 10 4S 0.17706 0.25718 0.13196 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 13 4PZ -0.01695 0.00721 0.18275 0.00000 0.00000 14 5XX -0.01779 -0.00601 0.01225 0.00000 0.00000 15 5YY -0.01779 -0.00601 0.01225 0.00000 0.00000 16 5ZZ 0.03737 -0.01058 -0.05579 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03288 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03288 20 2 Cl 1S 0.05718 -0.06291 0.01753 0.00000 0.00000 21 2S -0.25634 0.28257 -0.08073 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 24 2PZ -0.05182 -0.02660 0.20298 0.00000 0.00000 25 3S 0.51039 -0.58781 0.17694 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 28 3PZ 0.12647 0.06049 -0.51939 0.00000 0.00000 29 4S 0.17706 -0.25718 0.13196 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 32 4PZ 0.01695 0.00721 -0.18275 0.00000 0.00000 33 5XX -0.01779 0.00601 0.01225 0.00000 0.00000 34 5YY -0.01779 0.00601 0.01225 0.00000 0.00000 35 5ZZ 0.03737 0.01058 -0.05579 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03288 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03288 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31360 -0.31360 -0.14203 0.31749 0.36768 1 1 Cl 1S 0.00000 0.00000 -0.01853 -0.05116 -0.02785 2 2S 0.00000 0.00000 0.08414 0.07783 0.05010 3 2PX -0.21429 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21429 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21625 0.03467 0.18608 6 3S 0.00000 0.00000 -0.19621 -0.98597 -0.52553 7 3PX 0.55873 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55873 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57531 -0.11257 -0.69591 10 4S 0.00000 0.00000 -0.31169 1.12768 0.29508 11 4PX 0.30867 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30867 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56165 0.16991 0.96230 14 5XX 0.00000 0.00000 -0.01893 -0.03321 -0.01998 15 5YY 0.00000 0.00000 -0.01893 -0.03321 -0.01998 16 5ZZ 0.00000 0.00000 0.05375 -0.15963 -0.05506 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01853 -0.05116 0.02785 21 2S 0.00000 0.00000 -0.08414 0.07783 -0.05010 22 2PX 0.21429 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21429 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21625 -0.03467 0.18608 25 3S 0.00000 0.00000 0.19621 -0.98597 0.52553 26 3PX -0.55873 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55873 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57531 0.11257 -0.69591 29 4S 0.00000 0.00000 0.31169 1.12768 -0.29508 30 4PX -0.30867 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30867 0.00000 0.00000 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12 4PY 0.00000 0.31214 13 4PZ 0.00000 0.00000 0.06767 14 5XX 0.00000 0.00000 0.00000 0.00168 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00168 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01174 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01174 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02391 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02391 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00936 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962889 0.037111 2 Cl 0.037111 16.962889 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): = 180.8665 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= -25.3574 YY= -25.3574 ZZ= -22.3790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9856 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= -27.7030 YYYY= -27.7030 ZZZZ= -155.9914 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4772 YYZZ= -35.4772 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490701871183D+01 E-N=-2.336810233238D+03 KE= 9.176461725827D+02 Symmetry AG KE= 3.690119865818D+02 Symmetry B1G KE= 2.576265936302D-35 Symmetry B2G KE= 4.631633924025D+01 Symmetry B3G KE= 4.631633924025D+01 Symmetry AU KE= 7.059962071478D-35 Symmetry B1U KE= 3.649882783453D+02 Symmetry B2U KE= 4.550661458755D+01 Symmetry B3U KE= 4.550661458755D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602973 136.907294 3 (SGU)--O -9.518290 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285912 20.531997 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270451 20.556187 8 (PIG)--O -7.270451 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933154 2.935083 12 (SGU)--O -0.777453 3.505458 13 (SGG)--O -0.473934 2.569136 14 (PIU)--O -0.406958 2.193585 15 (PIU)--O -0.406958 2.193585 16 (PIG)--O -0.313598 2.601983 17 (PIG)--O -0.313598 2.601983 18 (SGU)--V -0.142028 3.042244 19 (SGG)--V 0.317491 2.231873 20 (SGU)--V 0.367678 2.675498 21 (PIU)--V 0.405535 2.777342 22 (PIU)--V 0.405535 2.777342 23 (SGG)--V 0.408303 2.078933 24 (PIG)--V 0.454964 2.583553 25 (PIG)--V 0.454964 2.583553 26 (SGU)--V 0.509063 2.275882 27 (PIU)--V 0.714111 2.496776 28 (PIU)--V 0.714111 2.496776 29 (SGG)--V 0.754491 3.133149 30 (DLTG)--V 0.817871 2.609296 31 (DLTG)--V 0.817873 2.609296 32 (DLTU)--V 0.842559 2.640823 33 (DLTU)--V 0.842560 2.640823 34 (PIG)--V 0.938290 2.784358 35 (PIG)--V 0.938290 2.784358 36 (SGU)--V 1.256317 3.069356 37 (SGG)--V 4.118252 15.014892 38 (SGU)--V 4.213798 14.943474 Total kinetic energy from orbitals= 9.176461725827D+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: LWY_CL2_INPUT_OPTIMISE Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78613 2 Cl 1 S Cor( 2S) 1.99994 -10.20143 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46454 5 Cl 1 S Ryd( 5S) 0.00000 4.14136 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46886 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88255 20 Cl 2 S Cor( 1S) 2.00000 -100.78613 21 Cl 2 S Cor( 2S) 1.99994 -10.20143 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46454 24 Cl 2 S Ryd( 5S) 0.00000 4.14136 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46886 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88255 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04065 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7109% of 14) Natural Minimal Basis 33.95935 ( 99.8805% of 34) Natural Rydberg Basis 0.04065 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 -0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0990 0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62995 2. CR ( 1)Cl 1 2.00000 -100.78613 3. CR ( 2)Cl 1 1.99994 -10.20140 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28445 7. CR ( 1)Cl 2 2.00000 -100.78613 8. CR ( 2)Cl 2 1.99994 -10.20140 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28445 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71777 19. RY*( 2)Cl 1 0.00232 0.71777 20. RY*( 3)Cl 1 0.00016 0.78259 21. RY*( 4)Cl 1 0.00003 0.63792 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14352 25. RY*( 8)Cl 1 0.00000 0.53742 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53742 28. RY*( 1)Cl 2 0.00232 0.71777 29. RY*( 2)Cl 2 0.00232 0.71777 30. RY*( 3)Cl 2 0.00016 0.78259 31. RY*( 4)Cl 2 0.00003 0.63792 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14352 35. RY*( 8)Cl 2 0.00000 0.53742 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53742 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09216 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-143|FOpt|RB3LYP|6-31G(d,p)|Cl2|WL5015|03-Ma r-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||LWY_CL2_INPUT_OPTIMISE||0,1|Cl,0.,0.,1.02081 36428|Cl,0.,0.,-1.0208136428||Version=EM64W-G09RevD.01|State=1-SGG|HF= -920.3498789|RMSD=9.914e-009|RMSF=3.801e-006|Dipole=0.,0.,0.|Quadrupol e=-0.7381402,-0.7381402,1.4762805,0.,0.,0.|PG=D*H [C*(Cl1.Cl1)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 16:59:26 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\LWY_CL2_INPUT_OPTIMISE.chk" ---------------------- LWY_CL2_INPUT_OPTIMISE ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,1.0208136428 Cl,0,0.,0.,-1.0208136428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020814 2 17 0 0.000000 0.000000 -1.020814 --------------------------------------------------------------------- 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 1.020814 2 17 0 0.000000 0.000000 -1.020814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344638 6.9344638 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 74.9070187118 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\1styearlab\LWY_CL2_INPUT_OPTIMISE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.349878865 A.U. after 1 cycles NFock= 1 Conv=0.80D-09 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139318. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.95D-15 1.67D-08 XBig12= 3.97D+01 6.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.95D-15 1.67D-08 XBig12= 8.50D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.55D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 5.49D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.69D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.15D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40830 0.45496 0.45496 0.50906 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25632 4.11825 Alpha virt. eigenvalues -- 4.21380 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70085 0.00000 0.70092 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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-0.04582 0.00000 33 5XX 0.00000 0.00000 -0.01655 -0.00567 0.00000 34 5YY 0.00000 0.00000 -0.01655 -0.00567 0.00000 35 5ZZ 0.00000 0.00000 0.06869 -0.00647 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01958 0.00000 0.00000 0.00000 0.00864 38 5YZ 0.00000 0.01958 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 -0.00492 0.00168 34 5YY 0.00000 -0.00492 0.00168 0.00168 35 5ZZ 0.00000 0.02186 -0.00192 -0.00192 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00864 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.16554 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05191 6 3S 0.00061 -0.15834 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12504 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12504 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05469 10 4S 0.00233 -0.07312 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01751 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01751 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00681 14 5XX 0.00006 -0.00357 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00357 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00565 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00010 0.00000 0.00000 -0.00003 26 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 28 3PZ 0.00000 -0.00011 0.00000 0.00000 -0.00150 29 4S -0.00004 0.00134 0.00000 0.00000 0.00037 30 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00034 0.00000 32 4PZ -0.00006 0.00191 0.00000 0.00000 -0.00211 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.28653 7 3PX 0.00000 1.13699 8 3PY 0.00000 0.00000 1.13699 9 3PZ 0.00000 0.00000 0.00000 0.58063 10 4S 0.43577 0.00000 0.00000 0.00000 0.23025 11 4PX 0.00000 0.37063 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37063 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12138 0.00000 14 5XX -0.01719 0.00000 0.00000 0.00000 -0.00345 15 5YY -0.01719 0.00000 0.00000 0.00000 -0.00345 16 5ZZ 0.00237 0.00000 0.00000 0.00000 -0.00394 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 0.00000 -0.00011 0.00134 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 -0.00150 0.00037 25 3S -0.00529 0.00000 0.00000 0.00152 -0.01283 26 3PX 0.00000 -0.00316 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00316 0.00000 0.00000 28 3PZ 0.00152 0.00000 0.00000 0.08866 -0.01090 29 4S -0.01283 0.00000 0.00000 -0.01090 -0.01209 30 4PX 0.00000 -0.01174 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01174 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00227 0.00000 0.00000 0.00936 0.00067 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00144 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00144 0.00000 0.00000 11 12 13 14 15 11 4PX 0.31214 12 4PY 0.00000 0.31214 13 4PZ 0.00000 0.00000 0.06767 14 5XX 0.00000 0.00000 0.00000 0.00168 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00168 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01174 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01174 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02391 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02391 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00936 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962889 0.037111 2 Cl 0.037111 16.962889 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): = 180.8665 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= -25.3574 YY= -25.3574 ZZ= -22.3790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9856 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= -27.7030 YYYY= -27.7030 ZZZZ= -155.9914 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4772 YYZZ= -35.4772 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490701871183D+01 E-N=-2.336810232567D+03 KE= 9.176461723248D+02 Symmetry AG KE= 3.690119865263D+02 Symmetry B1G KE= 2.576266237408D-35 Symmetry B2G KE= 4.631633919308D+01 Symmetry B3G KE= 4.631633919308D+01 Symmetry AU KE= 7.059961460874D-35 Symmetry B1U KE= 3.649882783035D+02 Symmetry B2U KE= 4.550661455443D+01 Symmetry B3U KE= 4.550661455443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602973 136.907294 3 (SGU)--O -9.518290 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285912 20.531997 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270451 20.556187 8 (PIG)--O -7.270451 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933154 2.935083 12 (SGU)--O -0.777453 3.505458 13 (SGG)--O -0.473934 2.569136 14 (PIU)--O -0.406958 2.193585 15 (PIU)--O -0.406958 2.193585 16 (PIG)--O -0.313598 2.601983 17 (PIG)--O -0.313598 2.601983 18 (SGU)--V -0.142028 3.042244 19 (SGG)--V 0.317491 2.231873 20 (SGU)--V 0.367678 2.675498 21 (PIU)--V 0.405535 2.777342 22 (PIU)--V 0.405535 2.777342 23 (SGG)--V 0.408303 2.078933 24 (PIG)--V 0.454964 2.583553 25 (PIG)--V 0.454964 2.583553 26 (SGU)--V 0.509063 2.275882 27 (PIU)--V 0.714111 2.496776 28 (PIU)--V 0.714111 2.496776 29 (SGG)--V 0.754491 3.133149 30 (DLTG)--V 0.817871 2.609296 31 (DLTG)--V 0.817873 2.609296 32 (DLTU)--V 0.842559 2.640823 33 (DLTU)--V 0.842560 2.640823 34 (PIG)--V 0.938290 2.784358 35 (PIG)--V 0.938290 2.784358 36 (SGU)--V 1.256317 3.069356 37 (SGG)--V 4.118252 15.014892 38 (SGU)--V 4.213798 14.943474 Total kinetic energy from orbitals= 9.176461723248D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.860 Approx polarizability: 13.737 0.000 13.737 0.000 0.000 58.358 ******************************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: LWY_CL2_INPUT_OPTIMISE Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78613 2 Cl 1 S Cor( 2S) 1.99994 -10.20143 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46454 5 Cl 1 S Ryd( 5S) 0.00000 4.14136 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46886 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88255 20 Cl 2 S Cor( 1S) 2.00000 -100.78613 21 Cl 2 S Cor( 2S) 1.99994 -10.20143 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46454 24 Cl 2 S Ryd( 5S) 0.00000 4.14136 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46886 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88255 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04065 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7109% of 14) Natural Minimal Basis 33.95935 ( 99.8805% of 34) Natural Rydberg Basis 0.04065 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 -0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0990 0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62995 2. CR ( 1)Cl 1 2.00000 -100.78613 3. CR ( 2)Cl 1 1.99994 -10.20140 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28445 7. CR ( 1)Cl 2 2.00000 -100.78613 8. CR ( 2)Cl 2 1.99994 -10.20140 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28445 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71777 19. RY*( 2)Cl 1 0.00232 0.71777 20. RY*( 3)Cl 1 0.00016 0.78259 21. RY*( 4)Cl 1 0.00003 0.63792 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14352 25. RY*( 8)Cl 1 0.00000 0.53742 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53742 28. RY*( 1)Cl 2 0.00232 0.71777 29. RY*( 2)Cl 2 0.00232 0.71777 30. RY*( 3)Cl 2 0.00016 0.78259 31. RY*( 4)Cl 2 0.00003 0.63792 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14352 35. RY*( 8)Cl 2 0.00000 0.53742 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53742 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09216 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0048 0.0075 0.0075 9.6791 9.6791 520.4642 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 -- 520.4642 Red. masses -- 34.9689 Frc consts -- 5.5810 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 260.25678 260.25678 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33280 Rotational constant (GHZ): 6.934464 Zero-point vibrational energy 3113.1 (Joules/Mol) 0.74404 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.83 (Kelvin) Zero-point correction= 0.001186 (Hartree/Particle) Thermal correction to Energy= 0.003756 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346123 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.173 53.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.118 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319232D+10 9.504107 21.884015 Total V=0 0.112071D+11 10.049492 23.139811 Vib (Bot) 0.310002D+00 -0.508635 -1.171175 Vib (Bot) 1 0.310002D+00 -0.508635 -1.171175 Vib (V=0) 0.108830D+01 0.036750 0.084620 Vib (V=0) 1 0.108830D+01 0.036750 0.084620 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447940D+03 2.651220 6.104659 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000006586 2 17 0.000000000 0.000000000 0.000006586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000003803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006586 RMS 0.000006586 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 0.17924 ITU= 0 Eigenvalues --- 0.17924 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85812 -0.00001 0.00000 -0.00004 -0.00004 3.85808 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.210165D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-143|Freq|RB3LYP|6-31G(d,p)|Cl2|WL5015|03-Ma r-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||LWY_CL2_INPUT_OPTIMISE||0,1|Cl,0.,0.,1.0208136428|Cl,0.,0. ,-1.0208136428||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498789|R MSD=8.042e-010|RMSF=3.803e-006|ZeroPoint=0.0011857|Thermal=0.0037556|D ipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.|Polar=10.7025934,0.,10.7025934,0.,0.,33.8597039|PG=D*H [C*( Cl1.Cl1)]|NImag=0||0.00006199,0.,0.00006199,0.,0.,0.17923575,-0.000061 99,0.,0.,0.00006199,0.,-0.00006199,0.,0.,0.00006199,0.,0.,-0.17923575, 0.,0.,0.17923575||0.,0.,0.00000659,0.,0.,-0.00000659|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 16:59:33 2016.