Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\Cl-\cd1017_y2_Cl_op tfr.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------ cd1017_y2_Cl_optfr ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl -0.23292 0.40373 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=1.00D-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 -0.232919 0.403727 0.000000 --------------------------------------------------------------------- Stoichiometry Cl(1-) Framework group OH[O(Cl)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G(d,p) (6D, 7F) There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 19 basis functions, 52 primitive gaussians, 19 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 7 1 1 1 0 3 3 3 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 1 1 0 3 3 3 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=900082. 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) = -460.252233330 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.18571 -9.09721 -6.85522 -6.85522 -6.85522 Alpha occ. eigenvalues -- -0.43622 0.01479 0.01479 0.01479 Alpha virt. eigenvalues -- 0.64337 0.73712 0.73712 0.73712 1.22493 Alpha virt. eigenvalues -- 1.22493 1.22493 1.22493 1.22493 4.55944 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -101.18571 -9.09721 -6.85522 -6.85522 -6.85522 1 1 Cl 1S 0.99600 -0.28471 0.00000 0.00000 0.00000 2 2S 0.01516 1.02230 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99115 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99115 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99115 6 3S -0.02100 0.07300 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02806 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02806 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02806 10 4S 0.00156 -0.01139 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00746 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00746 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00746 14 5XX 0.00756 -0.01648 0.00000 0.00000 0.00000 15 5YY 0.00756 -0.01648 0.00000 0.00000 0.00000 16 5ZZ 0.00756 -0.01648 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 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V Eigenvalues -- -0.43622 0.01479 0.01479 0.01479 0.64337 1 1 Cl 1S 0.08427 0.00000 0.00000 0.00000 -0.07544 2 2S -0.38669 0.00000 0.00000 0.00000 0.11756 3 2PX 0.00000 -0.26783 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.26783 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.26783 0.00000 6 3S 0.74836 0.00000 0.00000 0.00000 -1.43064 7 3PX 0.00000 0.66238 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.66238 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.66238 0.00000 10 4S 0.38197 0.00000 0.00000 0.00000 1.74116 11 4PX 0.00000 0.47768 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.47768 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.47768 0.00000 14 5XX -0.01204 0.00000 0.00000 0.00000 -0.11157 15 5YY -0.01204 0.00000 0.00000 0.00000 -0.11157 16 5ZZ -0.01204 0.00000 0.00000 0.00000 -0.11157 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 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V Eigenvalues -- 0.73712 0.73712 0.73712 1.22493 1.22493 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31800 0.00000 0.00000 4 2PY 0.00000 0.31800 0.00000 0.00000 0.00000 5 2PZ 0.31800 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -1.20165 0.00000 0.00000 8 3PY 0.00000 -1.20165 0.00000 0.00000 0.00000 9 3PZ -1.20165 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 1.21013 0.00000 0.00000 12 4PY 0.00000 1.21013 0.00000 0.00000 0.00000 13 4PZ 1.21013 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 -0.25243 0.00000 15 5YY 0.00000 0.00000 0.00000 -0.71177 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.96419 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 1.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 (T2G)--V (T2G)--V (EG)--V (A1G)--V Eigenvalues -- 1.22493 1.22493 1.22493 4.55944 1 1 Cl 1S 0.00000 0.00000 0.00000 0.17288 2 2S 0.00000 0.00000 0.00000 -0.80447 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 5.53582 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.06090 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.96762 -2.44064 15 5YY 0.00000 0.00000 -0.70242 -2.44064 16 5ZZ 0.00000 0.00000 -0.26520 -2.44064 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 1.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 1.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16036 2 2S -0.61710 2.38969 3 2PX 0.00000 0.00000 2.10820 4 2PY 0.00000 0.00000 0.00000 2.10820 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.10820 6 3S 0.04273 -0.43015 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.29918 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.29918 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.29918 10 4S 0.07398 -0.31864 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.27066 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.27066 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.27066 14 5XX 0.02241 -0.02416 0.00000 0.00000 0.00000 15 5YY 0.02241 -0.02416 0.00000 0.00000 0.00000 16 5ZZ 0.02241 -0.02416 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 6 7 8 9 10 6 3S 1.13163 7 3PX 0.00000 0.87907 8 3PY 0.00000 0.00000 0.87907 9 3PZ 0.00000 0.00000 0.00000 0.87907 10 4S 0.56997 0.00000 0.00000 0.00000 0.29206 11 4PX 0.00000 0.63239 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.63239 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.63239 0.00000 14 5XX -0.02074 0.00000 0.00000 0.00000 -0.00880 15 5YY -0.02074 0.00000 0.00000 0.00000 -0.00880 16 5ZZ -0.02074 0.00000 0.00000 0.00000 -0.00880 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 11 12 13 14 15 11 4PX 0.45646 12 4PY 0.00000 0.45646 13 4PZ 0.00000 0.00000 0.45646 14 5XX 0.00000 0.00000 0.00000 0.00095 15 5YY 0.00000 0.00000 0.00000 0.00095 0.00095 16 5ZZ 0.00000 0.00000 0.00000 0.00095 0.00095 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 16 17 18 19 16 5ZZ 0.00095 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16036 2 2S -0.16489 2.38969 3 2PX 0.00000 0.00000 2.10820 4 2PY 0.00000 0.00000 0.00000 2.10820 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.10820 6 3S 0.00048 -0.14445 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09736 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.09736 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09736 10 4S 0.00252 -0.08146 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01932 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01932 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01932 14 5XX 0.00006 -0.00370 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00370 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00370 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 6 7 8 9 10 6 3S 1.13163 7 3PX 0.00000 0.87907 8 3PY 0.00000 0.00000 0.87907 9 3PZ 0.00000 0.00000 0.00000 0.87907 10 4S 0.47073 0.00000 0.00000 0.00000 0.29206 11 4PX 0.00000 0.39482 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.39482 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.39482 0.00000 14 5XX -0.01506 0.00000 0.00000 0.00000 -0.00535 15 5YY -0.01506 0.00000 0.00000 0.00000 -0.00535 16 5ZZ -0.01506 0.00000 0.00000 0.00000 -0.00535 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 11 12 13 14 15 11 4PX 0.45646 12 4PY 0.00000 0.45646 13 4PZ 0.00000 0.00000 0.45646 14 5XX 0.00000 0.00000 0.00000 0.00095 15 5YY 0.00000 0.00000 0.00000 0.00032 0.00095 16 5ZZ 0.00000 0.00000 0.00000 0.00032 0.00032 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 16 17 18 19 16 5ZZ 0.00095 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Cl 1S 1.99864 2 2S 1.98779 3 2PX 1.99152 4 2PY 1.99152 5 2PZ 1.99152 6 3S 1.41321 7 3PX 1.17652 8 3PY 1.17652 9 3PZ 1.17652 10 4S 0.66779 11 4PX 0.83196 12 4PY 0.83196 13 4PZ 0.83196 14 5XX -0.02248 15 5YY -0.02248 16 5ZZ -0.02248 17 5XY 0.00000 18 5XZ 0.00000 19 5YZ 0.00000 Condensed to atoms (all electrons): 1 1 Cl 18.000000 Mulliken charges: 1 1 Cl -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -1.000000 Electronic spatial extent (au): = 34.9233 Charge= -1.0000 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= -15.6577 YY= -15.6577 ZZ= -15.6577 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -19.3641 YYYY= -19.3641 ZZZZ= -19.3641 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.4547 XXZZ= -6.4547 YYZZ= -6.4547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.100524390380D+03 KE= 4.588108180153D+02 Symmetry AG KE= 3.231287552893D+02 Symmetry B1G KE= 5.703676598607D-35 Symmetry B2G KE= 2.511320293417D-35 Symmetry B3G KE= 2.511320293416D-35 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.522735424200D+01 Symmetry B2U KE= 4.522735424200D+01 Symmetry B3U KE= 4.522735424200D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -101.185713 136.907902 2 (A1G)--O -9.097207 21.554735 3 (T1U)--O -6.855221 20.555884 4 (T1U)--O -6.855221 20.555884 5 (T1U)--O -6.855221 20.555884 6 (A1G)--O -0.436220 3.101740 7 (T1U)--O 0.014786 2.057793 8 (T1U)--O 0.014786 2.057793 9 (T1U)--O 0.014786 2.057793 10 (A1G)--V 0.643372 2.308646 11 (T1U)--V 0.737123 2.958986 12 (T1U)--V 0.737123 2.958986 13 (T1U)--V 0.737123 2.958986 14 (EG)--V 1.224929 2.625000 15 (T2G)--V 1.224929 2.625000 16 (T2G)--V 1.224929 2.625000 17 (T2G)--V 1.224929 2.625000 18 (EG)--V 1.224929 2.625000 19 (A1G)--V 4.559441 15.068683 Total kinetic energy from orbitals= 4.588108180153D+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: cd1017_y2_Cl_optfr Storage needed: 1279 in NPA, 1997 in NBO ( 805306359 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -95.81449 2 Cl 1 S Cor( 2S) 2.00000 -11.12530 3 Cl 1 S Val( 3S) 2.00000 -3.77935 4 Cl 1 S Ryd( 5S) 0.00000 3.89686 5 Cl 1 S Ryd( 4S) 0.00000 1.30595 6 Cl 1 px Cor( 3p) 2.00000 -0.13752 7 Cl 1 px Val( 2p) 2.00000 -6.70291 8 Cl 1 px Ryd( 4p) 0.00000 0.73712 9 Cl 1 py Cor( 3p) 2.00000 -0.13752 10 Cl 1 py Val( 2p) 2.00000 -6.70291 11 Cl 1 py Ryd( 4p) 0.00000 0.73712 12 Cl 1 pz Cor( 3p) 2.00000 -0.13752 13 Cl 1 pz Val( 2p) 2.00000 -6.70291 14 Cl 1 pz Ryd( 4p) 0.00000 0.73712 15 Cl 1 dxy Ryd( 3d) 0.00000 1.22493 16 Cl 1 dxz Ryd( 3d) 0.00000 1.22493 17 Cl 1 dyz Ryd( 3d) 0.00000 1.22493 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 1.22493 19 Cl 1 dz2 Ryd( 3d) 0.00000 1.22493 WARNING: Population inversion found on atom Cl 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -1.00000 10.00000 8.00000 0.00000 18.00000 ======================================================================= * Total * -1.00000 10.00000 8.00000 0.00000 18.00000 Natural Population -------------------------------------------------------- Core 10.00000 (100.0000% of 10) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 18.00000 (100.0000% of 18) Natural Rydberg Basis 0.00000 ( 0.0000% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00) 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 18.00000 0.00000 5 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.00000 (100.000% of 10) Valence Lewis 8.00000 (100.000% of 8) ================== ============================ Total Lewis 18.00000 (100.000% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00000 ( 0.000% of 18) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (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 2. (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 3. (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 4. (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 5. (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 6. (2.00000) LP ( 1)Cl 1 s(100.00%) 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 0.0000 0.0000 0.0000 7. (2.00000) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 8. (2.00000) LP ( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) LP ( 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 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00000) RY*( 1)Cl 1 s(100.00%) 11. (0.00000) RY*( 2)Cl 1 s(100.00%) 12. (0.00000) RY*( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 7. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 4)Cl 1 -- -- 0.0 0.0 -- -- -- -- 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 (Cl) 1. CR ( 1)Cl 1 2.00000 -95.81449 2. CR ( 2)Cl 1 2.00000 -11.12530 3. CR ( 3)Cl 1 2.00000 -0.13752 4. CR ( 4)Cl 1 2.00000 -0.13752 5. CR ( 5)Cl 1 2.00000 -0.13752 6. LP ( 1)Cl 1 2.00000 -3.77935 7. LP ( 2)Cl 1 2.00000 -6.70291 8. LP ( 3)Cl 1 2.00000 -6.70291 9. LP ( 4)Cl 1 2.00000 -6.70291 10. RY*( 1)Cl 1 0.00000 3.89686 11. RY*( 2)Cl 1 0.00000 1.30595 12. RY*( 3)Cl 1 0.00000 0.73712 13. RY*( 4)Cl 1 0.00000 0.73712 14. RY*( 5)Cl 1 0.00000 0.73712 15. RY*( 6)Cl 1 0.00000 1.22493 16. RY*( 7)Cl 1 0.00000 1.22493 17. RY*( 8)Cl 1 0.00000 1.22493 18. RY*( 9)Cl 1 0.00000 1.22493 19. RY*( 10)Cl 1 0.00000 1.22493 ------------------------------- Total Lewis 18.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -1.00000 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 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- RFO step: Lambda=-4.40153597D-01 EMin=-4.40153594D-01 Mixed 0 eigenvectors in step. Raw Step.Grad= 0.00D+00. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 0.00D+00 in eigenvector direction(s). Step.Grad= 0.00D+00. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.44015 0.00000 0.00000 0.00000 0.00000 -0.44015 Y1 0.76293 0.00000 0.00000 0.00000 0.00000 0.76293 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.232919 0.403727 0.000000 --------------------------------------------------------------------- Stoichiometry Cl(1-) Framework group OH[O(Cl)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G(d,p) (6D, 7F) There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 19 basis functions, 52 primitive gaussians, 19 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 7 1 1 1 0 3 3 3 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 1 1 0 3 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\Cl-\cd1017_y2_Cl_optfr.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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=900082. 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) = -460.252233330 A.U. after 1 cycles NFock= 1 Conv=0.41D-09 -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 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorN and points 2 The second derivative matrix: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 0 Eigenvalues --- En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. RFO step: ModMin= 1 Lambda= 0.00000000D+00 EMin= 3.14345557-162 Using NR instead of RFO step for point 1. RFO step: ModMin= 1 Lambda= 0.00000000D+00 EMin= 3.14345557-162 Using NR instead of RFO step for point 2. DidBck=F Rises=F DIIS coefs: 1.00000 0.00000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.44015 0.00000 0.00000 NaN NaN NaN Y1 0.76293 0.00000 0.00000 NaN NaN NaN Z1 0.00000 0.00000 0.00000 NaN NaN NaN Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement NaN 0.001800 YES RMS Displacement NaN 0.001200 YES Predicted change in Energy= NaN Optimization completed on the basis of negligible forces. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.232919 0.403727 0.000000 --------------------------------------------------------------------- Stoichiometry Cl(1-) Framework group OH[O(Cl)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.18571 -9.09721 -6.85522 -6.85522 -6.85522 Alpha occ. eigenvalues -- -0.43622 0.01479 0.01479 0.01479 Alpha virt. eigenvalues -- 0.64337 0.73712 0.73712 0.73712 1.22493 Alpha virt. eigenvalues -- 1.22493 1.22493 1.22493 1.22493 4.55944 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -101.18571 -9.09721 -6.85522 -6.85522 -6.85522 1 1 Cl 1S 0.99600 -0.28471 0.00000 0.00000 0.00000 2 2S 0.01516 1.02230 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99115 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99115 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99115 6 3S -0.02100 0.07300 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02806 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02806 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02806 10 4S 0.00156 -0.01139 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00746 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00746 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00746 14 5XX 0.00756 -0.01648 0.00000 0.00000 0.00000 15 5YY 0.00756 -0.01648 0.00000 0.00000 0.00000 16 5ZZ 0.00756 -0.01648 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 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V Eigenvalues -- -0.43622 0.01479 0.01479 0.01479 0.64337 1 1 Cl 1S 0.08427 0.00000 0.00000 0.00000 -0.07544 2 2S -0.38669 0.00000 0.00000 0.00000 0.11756 3 2PX 0.00000 -0.26783 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.26783 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.26783 0.00000 6 3S 0.74836 0.00000 0.00000 0.00000 -1.43064 7 3PX 0.00000 0.66238 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.66238 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.66238 0.00000 10 4S 0.38197 0.00000 0.00000 0.00000 1.74116 11 4PX 0.00000 0.47768 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.47768 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.47768 0.00000 14 5XX -0.01204 0.00000 0.00000 0.00000 -0.11157 15 5YY -0.01204 0.00000 0.00000 0.00000 -0.11157 16 5ZZ -0.01204 0.00000 0.00000 0.00000 -0.11157 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 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V Eigenvalues -- 0.73712 0.73712 0.73712 1.22493 1.22493 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.31800 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.31800 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.31800 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -1.20165 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -1.20165 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.20165 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 1.21013 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.21013 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.21013 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 -0.78306 -0.62194 15 5YY 0.00000 0.00000 0.00000 0.93015 -0.36718 16 5ZZ 0.00000 0.00000 0.00000 -0.14709 0.98912 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 16 17 18 19 (T2G)--V (T2G)--V (T2G)--V (A1G)--V Eigenvalues -- 1.22493 1.22493 1.22493 4.55944 1 1 Cl 1S 0.00000 0.00000 0.00000 0.17288 2 2S 0.00000 0.00000 0.00000 -0.80447 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 5.53582 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.06090 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 -2.44064 15 5YY 0.00000 0.00000 0.00000 -2.44064 16 5ZZ 0.00000 0.00000 0.00000 -2.44064 17 5XY 1.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 1.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 1.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16036 2 2S -0.61710 2.38969 3 2PX 0.00000 0.00000 2.10820 4 2PY 0.00000 0.00000 0.00000 2.10820 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.10820 6 3S 0.04273 -0.43015 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.29918 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.29918 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.29918 10 4S 0.07398 -0.31864 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.27066 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.27066 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.27066 14 5XX 0.02241 -0.02416 0.00000 0.00000 0.00000 15 5YY 0.02241 -0.02416 0.00000 0.00000 0.00000 16 5ZZ 0.02241 -0.02416 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 6 7 8 9 10 6 3S 1.13163 7 3PX 0.00000 0.87907 8 3PY 0.00000 0.00000 0.87907 9 3PZ 0.00000 0.00000 0.00000 0.87907 10 4S 0.56997 0.00000 0.00000 0.00000 0.29206 11 4PX 0.00000 0.63239 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.63239 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.63239 0.00000 14 5XX -0.02074 0.00000 0.00000 0.00000 -0.00880 15 5YY -0.02074 0.00000 0.00000 0.00000 -0.00880 16 5ZZ -0.02074 0.00000 0.00000 0.00000 -0.00880 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 11 12 13 14 15 11 4PX 0.45646 12 4PY 0.00000 0.45646 13 4PZ 0.00000 0.00000 0.45646 14 5XX 0.00000 0.00000 0.00000 0.00095 15 5YY 0.00000 0.00000 0.00000 0.00095 0.00095 16 5ZZ 0.00000 0.00000 0.00000 0.00095 0.00095 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 16 17 18 19 16 5ZZ 0.00095 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16036 2 2S -0.16489 2.38969 3 2PX 0.00000 0.00000 2.10820 4 2PY 0.00000 0.00000 0.00000 2.10820 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.10820 6 3S 0.00048 -0.14445 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09736 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.09736 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09736 10 4S 0.00252 -0.08146 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01932 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01932 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01932 14 5XX 0.00006 -0.00370 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00370 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00370 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 6 7 8 9 10 6 3S 1.13163 7 3PX 0.00000 0.87907 8 3PY 0.00000 0.00000 0.87907 9 3PZ 0.00000 0.00000 0.00000 0.87907 10 4S 0.47073 0.00000 0.00000 0.00000 0.29206 11 4PX 0.00000 0.39482 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.39482 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.39482 0.00000 14 5XX -0.01506 0.00000 0.00000 0.00000 -0.00535 15 5YY -0.01506 0.00000 0.00000 0.00000 -0.00535 16 5ZZ -0.01506 0.00000 0.00000 0.00000 -0.00535 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 11 12 13 14 15 11 4PX 0.45646 12 4PY 0.00000 0.45646 13 4PZ 0.00000 0.00000 0.45646 14 5XX 0.00000 0.00000 0.00000 0.00095 15 5YY 0.00000 0.00000 0.00000 0.00032 0.00095 16 5ZZ 0.00000 0.00000 0.00000 0.00032 0.00032 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 16 17 18 19 16 5ZZ 0.00095 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Cl 1S 1.99864 2 2S 1.98779 3 2PX 1.99152 4 2PY 1.99152 5 2PZ 1.99152 6 3S 1.41321 7 3PX 1.17652 8 3PY 1.17652 9 3PZ 1.17652 10 4S 0.66779 11 4PX 0.83196 12 4PY 0.83196 13 4PZ 0.83196 14 5XX -0.02248 15 5YY -0.02248 16 5ZZ -0.02248 17 5XY 0.00000 18 5XZ 0.00000 19 5YZ 0.00000 Condensed to atoms (all electrons): 1 1 Cl 18.000000 Mulliken charges: 1 1 Cl -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -1.000000 Electronic spatial extent (au): = 34.9233 Charge= -1.0000 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= -15.6577 YY= -15.6577 ZZ= -15.6577 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -19.3641 YYYY= -19.3641 ZZZZ= -19.3641 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.4547 XXZZ= -6.4547 YYZZ= -6.4547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.100524390513D+03 KE= 4.588108180708D+02 Symmetry AG KE= 3.231287553087D+02 Symmetry B1G KE= 5.703676620693D-35 Symmetry B2G KE= 2.511320303141D-35 Symmetry B3G KE= 2.511320303142D-35 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.522735425406D+01 Symmetry B2U KE= 4.522735425406D+01 Symmetry B3U KE= 4.522735425406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -101.185713 136.907902 2 (A1G)--O -9.097207 21.554735 3 (T1U)--O -6.855221 20.555884 4 (T1U)--O -6.855221 20.555884 5 (T1U)--O -6.855221 20.555884 6 (A1G)--O -0.436220 3.101740 7 (T1U)--O 0.014786 2.057793 8 (T1U)--O 0.014786 2.057793 9 (T1U)--O 0.014786 2.057793 10 (A1G)--V 0.643372 2.308646 11 (T1U)--V 0.737123 2.958986 12 (T1U)--V 0.737123 2.958986 13 (T1U)--V 0.737123 2.958986 14 (EG)--V 1.224929 2.625000 15 (EG)--V 1.224929 2.625000 16 (T2G)--V 1.224929 2.625000 17 (T2G)--V 1.224929 2.625000 18 (T2G)--V 1.224929 2.625000 19 (A1G)--V 4.559441 15.068683 Total kinetic energy from orbitals= 4.588108180708D+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: cd1017_y2_Cl_optfr Storage needed: 1279 in NPA, 1997 in NBO ( 805306359 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.03955 2 Cl 1 S Cor( 3S) 2.00000 -4.11615 3 Cl 1 S Val( 2S) 2.00000 -5.56344 4 Cl 1 S Ryd( 5S) 0.00000 4.55172 5 Cl 1 S Ryd( 4S) 0.00000 0.65109 6 Cl 1 px Cor( 3p) 2.00000 -0.26062 7 Cl 1 px Val( 2p) 2.00000 -6.57981 8 Cl 1 px Ryd( 4p) 0.00000 0.73712 9 Cl 1 py Cor( 3p) 2.00000 -0.26062 10 Cl 1 py Val( 2p) 2.00000 -6.57981 11 Cl 1 py Ryd( 4p) 0.00000 0.73712 12 Cl 1 pz Cor( 3p) 2.00000 -0.26062 13 Cl 1 pz Val( 2p) 2.00000 -6.57981 14 Cl 1 pz Ryd( 4p) 0.00000 0.73712 15 Cl 1 dxy Ryd( 3d) 0.00000 1.22493 16 Cl 1 dxz Ryd( 3d) 0.00000 1.22493 17 Cl 1 dyz Ryd( 3d) 0.00000 1.22493 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 1.22493 19 Cl 1 dz2 Ryd( 3d) 0.00000 1.22493 WARNING: Population inversion found on atom Cl 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -1.00000 10.00000 8.00000 0.00000 18.00000 ======================================================================= * Total * -1.00000 10.00000 8.00000 0.00000 18.00000 Natural Population -------------------------------------------------------- Core 10.00000 (100.0000% of 10) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 18.00000 (100.0000% of 18) Natural Rydberg Basis 0.00000 ( 0.0000% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core] 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 18.00000 0.00000 5 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.00000 (100.000% of 10) Valence Lewis 8.00000 (100.000% of 8) ================== ============================ Total Lewis 18.00000 (100.000% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00000 ( 0.000% of 18) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (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 2. (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 3. (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 4. (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 5. (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 6. (2.00000) LP ( 1)Cl 1 s(100.00%) 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 0.0000 0.0000 0.0000 7. (2.00000) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 8. (2.00000) LP ( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) LP ( 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 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00000) RY*( 1)Cl 1 s(100.00%) 11. (0.00000) RY*( 2)Cl 1 s(100.00%) 12. (0.00000) RY*( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 7. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 4)Cl 1 -- -- 0.0 0.0 -- -- -- -- 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 (Cl) 1. CR ( 1)Cl 1 2.00000 -101.03955 2. CR ( 2)Cl 1 2.00000 -4.11615 3. CR ( 3)Cl 1 2.00000 -0.26062 4. CR ( 4)Cl 1 2.00000 -0.26062 5. CR ( 5)Cl 1 2.00000 -0.26062 6. LP ( 1)Cl 1 2.00000 -5.56344 7. LP ( 2)Cl 1 2.00000 -6.57981 8. LP ( 3)Cl 1 2.00000 -6.57981 9. LP ( 4)Cl 1 2.00000 -6.57981 10. RY*( 1)Cl 1 0.00000 4.55172 11. RY*( 2)Cl 1 0.00000 0.65109 12. RY*( 3)Cl 1 0.00000 0.73712 13. RY*( 4)Cl 1 0.00000 0.73712 14. RY*( 5)Cl 1 0.00000 0.73712 15. RY*( 6)Cl 1 0.00000 1.22493 16. RY*( 7)Cl 1 0.00000 1.22493 17. RY*( 8)Cl 1 0.00000 1.22493 18. RY*( 9)Cl 1 0.00000 1.22493 19. RY*( 10)Cl 1 0.00000 1.22493 ------------------------------- Total Lewis 18.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-040|FOpt|RB3LYP|6-31G(d,p)|Cl1(1-)|CD10 17|02-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||cd1017_y2_Cl_optfr||-1,1|Cl,-0.23291925,0.4037267,0.||Versio n=EM64W-G09RevD.01|State=1-A1G|HF=-460.2522333|RMSD=4.092e-010|RMSF=0. 000e+000|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=OH [O(Cl1)]|| @ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 18:38:44 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\Cl-\cd1017_y2_Cl_optfr.chk" ------------------ cd1017_y2_Cl_optfr ------------------ Charge = -1 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. Cl -0.232919250000 0.403726700000 0.000000000000 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.232919 0.403727 0.000000 --------------------------------------------------------------------- Stoichiometry Cl(1-) Framework group OH[O(Cl)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G(d,p) (6D, 7F) There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 19 basis functions, 52 primitive gaussians, 19 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 7 1 1 1 0 3 3 3 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 1 1 0 3 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\Cl-\cd1017_y2_Cl_optfr.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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=900082. 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) = -460.252233330 A.U. after 1 cycles NFock= 1 Conv=0.35D-09 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 19 NOA= 9 NOB= 9 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 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=1 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=878865. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.50D-15 1.67D-08 XBig12= 2.20D+00 1.15D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.50D-15 1.67D-08 XBig12= 1.58D-01 2.21D-01. 3 vectors produced by pass 2 Test12= 1.50D-15 1.67D-08 XBig12= 5.21D-05 5.83D-03. 3 vectors produced by pass 3 Test12= 1.50D-15 1.67D-08 XBig12= 1.61D-08 6.64D-05. 3 vectors produced by pass 4 Test12= 1.50D-15 1.67D-08 XBig12= 6.89D-13 5.71D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 15 with 3 vectors. Isotropic polarizability for W= 0.000000 6.49 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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.18571 -9.09721 -6.85522 -6.85522 -6.85522 Alpha occ. eigenvalues -- -0.43622 0.01479 0.01479 0.01479 Alpha virt. eigenvalues -- 0.64337 0.73712 0.73712 0.73712 1.22493 Alpha virt. eigenvalues -- 1.22493 1.22493 1.22493 1.22493 4.55944 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -101.18571 -9.09721 -6.85522 -6.85522 -6.85522 1 1 Cl 1S 0.99600 -0.28471 0.00000 0.00000 0.00000 2 2S 0.01516 1.02230 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99115 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99115 5 2PZ 0.00000 0.00000 0.00000 0.99115 0.00000 6 3S -0.02100 0.07300 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02806 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02806 9 3PZ 0.00000 0.00000 0.00000 0.02806 0.00000 10 4S 0.00156 -0.01139 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00746 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00746 13 4PZ 0.00000 0.00000 0.00000 -0.00746 0.00000 14 5XX 0.00756 -0.01648 0.00000 0.00000 0.00000 15 5YY 0.00756 -0.01648 0.00000 0.00000 0.00000 16 5ZZ 0.00756 -0.01648 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 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V Eigenvalues -- -0.43622 0.01479 0.01479 0.01479 0.64337 1 1 Cl 1S 0.08427 0.00000 0.00000 0.00000 -0.07544 2 2S -0.38669 0.00000 0.00000 0.00000 0.11756 3 2PX 0.00000 -0.26783 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.26783 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.26783 0.00000 6 3S 0.74836 0.00000 0.00000 0.00000 -1.43064 7 3PX 0.00000 0.66238 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.66238 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.66238 0.00000 10 4S 0.38197 0.00000 0.00000 0.00000 1.74116 11 4PX 0.00000 0.47768 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.47768 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.47768 0.00000 14 5XX -0.01204 0.00000 0.00000 0.00000 -0.11157 15 5YY -0.01204 0.00000 0.00000 0.00000 -0.11157 16 5ZZ -0.01204 0.00000 0.00000 0.00000 -0.11157 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 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V Eigenvalues -- 0.73712 0.73712 0.73712 1.22493 1.22493 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.31800 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.31800 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.31800 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -1.20165 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -1.20165 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.20165 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 1.21013 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.21013 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.21013 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 -0.70895 0.00000 15 5YY 0.00000 0.00000 0.00000 -0.25630 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.96525 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 1.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 (T2G)--V (T2G)--V (EG)--V (A1G)--V Eigenvalues -- 1.22493 1.22493 1.22493 4.55944 1 1 Cl 1S 0.00000 0.00000 0.00000 0.17288 2 2S 0.00000 0.00000 0.00000 -0.80447 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 5.53582 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.06090 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.70526 -2.44064 15 5YY 0.00000 0.00000 0.96660 -2.44064 16 5ZZ 0.00000 0.00000 -0.26134 -2.44064 17 5XY 0.00000 1.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 1.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16036 2 2S -0.61710 2.38969 3 2PX 0.00000 0.00000 2.10820 4 2PY 0.00000 0.00000 0.00000 2.10820 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.10820 6 3S 0.04273 -0.43015 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.29918 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.29918 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.29918 10 4S 0.07398 -0.31864 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.27066 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.27066 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.27066 14 5XX 0.02241 -0.02416 0.00000 0.00000 0.00000 15 5YY 0.02241 -0.02416 0.00000 0.00000 0.00000 16 5ZZ 0.02241 -0.02416 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 6 7 8 9 10 6 3S 1.13163 7 3PX 0.00000 0.87907 8 3PY 0.00000 0.00000 0.87907 9 3PZ 0.00000 0.00000 0.00000 0.87907 10 4S 0.56997 0.00000 0.00000 0.00000 0.29206 11 4PX 0.00000 0.63239 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.63239 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.63239 0.00000 14 5XX -0.02074 0.00000 0.00000 0.00000 -0.00880 15 5YY -0.02074 0.00000 0.00000 0.00000 -0.00880 16 5ZZ -0.02074 0.00000 0.00000 0.00000 -0.00880 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 11 12 13 14 15 11 4PX 0.45646 12 4PY 0.00000 0.45646 13 4PZ 0.00000 0.00000 0.45646 14 5XX 0.00000 0.00000 0.00000 0.00095 15 5YY 0.00000 0.00000 0.00000 0.00095 0.00095 16 5ZZ 0.00000 0.00000 0.00000 0.00095 0.00095 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 16 17 18 19 16 5ZZ 0.00095 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16036 2 2S -0.16489 2.38969 3 2PX 0.00000 0.00000 2.10820 4 2PY 0.00000 0.00000 0.00000 2.10820 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.10820 6 3S 0.00048 -0.14445 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09736 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.09736 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09736 10 4S 0.00252 -0.08146 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01932 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01932 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01932 14 5XX 0.00006 -0.00370 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00370 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00370 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 6 7 8 9 10 6 3S 1.13163 7 3PX 0.00000 0.87907 8 3PY 0.00000 0.00000 0.87907 9 3PZ 0.00000 0.00000 0.00000 0.87907 10 4S 0.47073 0.00000 0.00000 0.00000 0.29206 11 4PX 0.00000 0.39482 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.39482 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.39482 0.00000 14 5XX -0.01506 0.00000 0.00000 0.00000 -0.00535 15 5YY -0.01506 0.00000 0.00000 0.00000 -0.00535 16 5ZZ -0.01506 0.00000 0.00000 0.00000 -0.00535 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 11 12 13 14 15 11 4PX 0.45646 12 4PY 0.00000 0.45646 13 4PZ 0.00000 0.00000 0.45646 14 5XX 0.00000 0.00000 0.00000 0.00095 15 5YY 0.00000 0.00000 0.00000 0.00032 0.00095 16 5ZZ 0.00000 0.00000 0.00000 0.00032 0.00032 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 16 17 18 19 16 5ZZ 0.00095 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Cl 1S 1.99864 2 2S 1.98779 3 2PX 1.99152 4 2PY 1.99152 5 2PZ 1.99152 6 3S 1.41321 7 3PX 1.17652 8 3PY 1.17652 9 3PZ 1.17652 10 4S 0.66779 11 4PX 0.83196 12 4PY 0.83196 13 4PZ 0.83196 14 5XX -0.02248 15 5YY -0.02248 16 5ZZ -0.02248 17 5XY 0.00000 18 5XZ 0.00000 19 5YZ 0.00000 Condensed to atoms (all electrons): 1 1 Cl 18.000000 Mulliken charges: 1 1 Cl -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -1.000000 APT charges: 1 1 Cl -1.000000 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -1.000000 Electronic spatial extent (au): = 34.9233 Charge= -1.0000 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= -15.6577 YY= -15.6577 ZZ= -15.6577 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -19.3641 YYYY= -19.3641 ZZZZ= -19.3641 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.4547 XXZZ= -6.4547 YYZZ= -6.4547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.100524390388D+03 KE= 4.588108180185D+02 Symmetry AG KE= 3.231287552964D+02 Symmetry B1G KE= 5.703676577773D-35 Symmetry B2G KE= 2.511320284244D-35 Symmetry B3G KE= 2.511320284243D-35 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.522735424069D+01 Symmetry B2U KE= 4.522735424069D+01 Symmetry B3U KE= 4.522735424069D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -101.185713 136.907902 2 (A1G)--O -9.097207 21.554735 3 (T1U)--O -6.855221 20.555884 4 (T1U)--O -6.855221 20.555884 5 (T1U)--O -6.855221 20.555884 6 (A1G)--O -0.436220 3.101740 7 (T1U)--O 0.014786 2.057793 8 (T1U)--O 0.014786 2.057793 9 (T1U)--O 0.014786 2.057793 10 (A1G)--V 0.643372 2.308646 11 (T1U)--V 0.737123 2.958986 12 (T1U)--V 0.737123 2.958986 13 (T1U)--V 0.737123 2.958986 14 (EG)--V 1.224929 2.625000 15 (T2G)--V 1.224929 2.625000 16 (T2G)--V 1.224929 2.625000 17 (T2G)--V 1.224929 2.625000 18 (EG)--V 1.224929 2.625000 19 (A1G)--V 4.559441 15.068683 Total kinetic energy from orbitals= 4.588108180185D+02 Exact polarizability: 6.488 0.000 6.488 0.000 0.000 6.488 Approx polarizability: 7.554 0.000 7.554 0.000 0.000 7.554 ******************************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: cd1017_y2_Cl_optfr Storage needed: 1279 in NPA, 1997 in NBO ( 805306359 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.26135 2 Cl 1 S Val( 2S) 2.00000 -8.41510 3 Cl 1 S Cor( 3S) 2.00000 -3.04268 4 Cl 1 S Ryd( 5S) 0.00000 4.54595 5 Cl 1 S Ryd( 4S) 0.00000 0.65687 6 Cl 1 px Cor( 3p) 2.00000 -0.12098 7 Cl 1 px Val( 2p) 2.00000 -6.71945 8 Cl 1 px Ryd( 4p) 0.00000 0.73712 9 Cl 1 py Cor( 3p) 2.00000 -0.12098 10 Cl 1 py Val( 2p) 2.00000 -6.71945 11 Cl 1 py Ryd( 4p) 0.00000 0.73712 12 Cl 1 pz Cor( 3p) 2.00000 -0.12098 13 Cl 1 pz Val( 2p) 2.00000 -6.71945 14 Cl 1 pz Ryd( 4p) 0.00000 0.73712 15 Cl 1 dxy Ryd( 3d) 0.00000 1.22493 16 Cl 1 dxz Ryd( 3d) 0.00000 1.22493 17 Cl 1 dyz Ryd( 3d) 0.00000 1.22493 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 1.22493 19 Cl 1 dz2 Ryd( 3d) 0.00000 1.22493 WARNING: Population inversion found on atom Cl 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -1.00000 10.00000 8.00000 0.00000 18.00000 ======================================================================= * Total * -1.00000 10.00000 8.00000 0.00000 18.00000 Natural Population -------------------------------------------------------- Core 10.00000 (100.0000% of 10) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 18.00000 (100.0000% of 18) Natural Rydberg Basis 0.00000 ( 0.0000% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core] 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 18.00000 0.00000 5 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.00000 (100.000% of 10) Valence Lewis 8.00000 (100.000% of 8) ================== ============================ Total Lewis 18.00000 (100.000% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00000 ( 0.000% of 18) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (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 2. (2.00000) CR ( 2)Cl 1 s(100.00%) 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 0.0000 0.0000 0.0000 3. (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 4. (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 5. (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 6. (2.00000) LP ( 1)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 7. (2.00000) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 8. (2.00000) LP ( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) LP ( 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 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00000) RY*( 1)Cl 1 s(100.00%) 11. (0.00000) RY*( 2)Cl 1 s(100.00%) 12. (0.00000) RY*( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 7. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 4)Cl 1 -- -- 0.0 0.0 -- -- -- -- 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 (Cl) 1. CR ( 1)Cl 1 2.00000 -99.26135 2. CR ( 2)Cl 1 2.00000 -3.04268 3. CR ( 3)Cl 1 2.00000 -0.12098 4. CR ( 4)Cl 1 2.00000 -0.12098 5. CR ( 5)Cl 1 2.00000 -0.12098 6. LP ( 1)Cl 1 2.00000 -8.41510 7. LP ( 2)Cl 1 2.00000 -6.71945 8. LP ( 3)Cl 1 2.00000 -6.71945 9. LP ( 4)Cl 1 2.00000 -6.71945 10. RY*( 1)Cl 1 0.00000 4.54595 11. RY*( 2)Cl 1 0.00000 0.65687 12. RY*( 3)Cl 1 0.00000 0.73712 13. RY*( 4)Cl 1 0.00000 0.73712 14. RY*( 5)Cl 1 0.00000 0.73712 15. RY*( 6)Cl 1 0.00000 1.22493 16. RY*( 7)Cl 1 0.00000 1.22493 17. RY*( 8)Cl 1 0.00000 1.22493 18. RY*( 9)Cl 1 0.00000 1.22493 19. RY*( 10)Cl 1 0.00000 1.22493 ------------------------------- Total Lewis 18.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -1.00000 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 --- 0.0000 0.0000 0.0000 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: ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Molecular mass: 34.96885 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.015023 Sum of electronic and zero-point Energies= -460.252233 Sum of electronic and thermal Energies= -460.250817 Sum of electronic and thermal Enthalpies= -460.249873 Sum of electronic and thermal Free Energies= -460.267256 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 0.889 2.981 36.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.586 Rotational 0.000 0.000 0.000 Vibrational 0.000 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.812788D+07 6.909977 15.910811 Total V=0 0.812788D+07 6.909977 15.910811 Vib (Bot) 0.100000D+01 0.000000 0.000000 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.812788D+07 6.909977 15.910811 Rotational 0.100000D+01 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- Angle between quadratic step and forces= 90.00 degrees. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.44015 0.00000 0.00000 0.00000 0.00000 -0.44015 Y1 0.76293 0.00000 0.00000 0.00000 0.00000 0.76293 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|Cl1(1-)|CD10 17|02-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||cd1017_y2_Cl_optfr||-1,1|Cl,-0.23291925,0.4037267, 0.||Version=EM64W-G09RevD.01|State=1-A1G|HF=-460.2522333|RMSD=3.472e-0 10|RMSF=0.000e+000|Thermal=0.0014163|Dipole=0.,0.,0.|DipoleDeriv=-1.,0 .,0.,0.,-1.,0.,0.,0.,-1.|Polar=6.4880459,0.,6.4880459,0.,0.,6.4880459| PG=OH [O(Cl1)]|NImag=0||0.,0.,0.,0.,0.,0.||0.,0.,0.|||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 18:39:07 2019.