Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4952. 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 18-Feb-2016 ****************************************** %chk=H:\Molecular Modelling\Part 2\1styearlab\CH3CH2Cl.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt 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; -------- CH3CH2Cl -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.10495 -0.15413 0. C -0.44771 0.67463 0. H -0.52484 1.28756 0.87365 H -0.52484 1.28756 -0.87365 C -1.58427 -0.36452 0. H -2.52821 0.13933 0. H -1.50714 -0.97745 -0.87365 H -1.50714 -0.97745 0.87365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.76 estimate D2E/DX2 ! ! R2 R(2,3) 1.07 estimate D2E/DX2 ! ! R3 R(2,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(2,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(2,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4713 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 180.0 estimate D2E/DX2 ! ! D2 D(1,2,5,7) -60.0001 estimate D2E/DX2 ! ! D3 D(1,2,5,8) 60.0001 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 60.0 estimate D2E/DX2 ! ! D5 D(3,2,5,7) 180.0 estimate D2E/DX2 ! ! D6 D(3,2,5,8) -59.9999 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -60.0 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 59.9999 estimate D2E/DX2 ! ! D9 D(4,2,5,8) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.104945 -0.154132 0.000000 2 6 0 -0.447713 0.674634 0.000000 3 1 0 -0.524843 1.287565 0.873652 4 1 0 -0.524843 1.287565 -0.873652 5 6 0 -1.584269 -0.364520 0.000000 6 1 0 -2.528214 0.139333 0.000000 7 1 0 -1.507139 -0.977450 -0.873652 8 1 0 -1.507139 -0.977450 0.873652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 1.760000 0.000000 3 H 2.344774 1.070000 0.000000 4 H 2.344774 1.070000 1.747303 0.000000 5 C 2.697431 1.540000 2.148263 2.148263 0.000000 6 H 3.644992 2.148263 2.468846 2.468846 1.070000 7 H 2.874735 2.148263 3.024610 2.468845 1.070000 8 H 2.874735 2.148263 2.468845 3.024610 1.070000 6 7 8 6 H 0.000000 7 H 1.747302 0.000000 8 H 1.747302 1.747304 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.835427 -0.739407 0.000000 2 6 0 0.000000 0.809678 0.000000 3 1 0 0.274655 1.363029 0.873652 4 1 0 0.274655 1.363029 -0.873652 5 6 0 -1.521595 0.572302 0.000000 6 1 0 -2.029497 1.514075 0.000000 7 1 0 -1.796251 0.018951 -0.873652 8 1 0 -1.796251 0.018951 0.873652 --------------------------------------------------------------------- Rotational constants (GHZ): 31.1672379 5.6791643 5.1022913 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 143 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.0940231509 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 74 RedAO= T EigKep= 1.03D-02 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5855956. 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) = -539.429161834 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53083 -10.24029 -10.18445 -9.44827 -7.21208 Alpha occ. eigenvalues -- -7.20233 -7.20230 -0.86376 -0.74092 -0.62442 Alpha occ. eigenvalues -- -0.48095 -0.45645 -0.40247 -0.38157 -0.37945 Alpha occ. eigenvalues -- -0.29380 -0.29139 Alpha virt. eigenvalues -- 0.04489 0.10605 0.14510 0.15006 0.17011 Alpha virt. eigenvalues -- 0.17955 0.19725 0.39510 0.43695 0.46668 Alpha virt. eigenvalues -- 0.46722 0.49866 0.52671 0.56952 0.59275 Alpha virt. eigenvalues -- 0.61453 0.66321 0.83766 0.86651 0.86806 Alpha virt. eigenvalues -- 0.87829 0.89266 0.90366 0.95036 0.96316 Alpha virt. eigenvalues -- 1.00121 1.03844 1.18656 1.35657 1.40477 Alpha virt. eigenvalues -- 1.46497 1.66570 1.78304 1.85673 2.04029 Alpha virt. eigenvalues -- 2.06426 2.07771 2.09598 2.10848 2.23431 Alpha virt. eigenvalues -- 2.34366 2.34867 2.44374 2.57998 2.64239 Alpha virt. eigenvalues -- 2.70899 2.81873 2.91078 2.91400 3.24067 Alpha virt. eigenvalues -- 3.30908 3.39352 3.48421 3.54950 4.20734 Alpha virt. eigenvalues -- 4.35110 4.54332 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.53083 -10.24029 -10.18445 -9.44827 -7.21208 1 1 Cl 1S 0.99600 -0.00001 0.00000 -0.28465 0.00174 2 2S 0.01517 -0.00001 -0.00005 1.02221 -0.00636 3 2PX -0.00002 0.00001 -0.00001 -0.00257 -0.45031 4 2PY 0.00005 0.00000 0.00001 0.00512 0.88219 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02104 0.00014 -0.00009 0.07428 0.00005 7 3PX 0.00003 -0.00015 0.00010 -0.00074 -0.01405 8 3PY -0.00004 0.00018 -0.00010 0.00108 0.02708 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00159 0.00308 0.00038 -0.01368 0.00080 11 4PX -0.00002 -0.00094 -0.00018 0.00114 0.00372 12 4PY 0.00002 0.00162 0.00021 -0.00163 -0.00683 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00756 -0.00014 -0.00001 -0.01648 0.00022 15 5YY 0.00756 -0.00022 -0.00009 -0.01608 0.00126 16 5ZZ 0.00756 -0.00012 -0.00015 -0.01658 -0.00014 17 5XY 0.00000 0.00000 0.00001 -0.00034 -0.00091 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 C 1S -0.00001 0.99303 -0.00193 -0.00004 0.00016 21 2S 0.00005 0.04983 -0.00027 0.00069 0.00224 22 2PX 0.00004 0.00035 0.00011 -0.00031 -0.00050 23 2PY -0.00005 -0.00053 0.00001 0.00048 0.00083 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00024 -0.01780 0.00428 -0.00122 -0.00505 26 3PX -0.00005 0.00075 -0.00224 0.00150 0.00052 27 3PY 0.00003 0.00111 -0.00020 -0.00053 0.00197 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00002 -0.00908 -0.00040 -0.00029 -0.00035 30 4YY -0.00006 -0.00897 -0.00014 -0.00067 -0.00154 31 4ZZ 0.00001 -0.00870 -0.00013 -0.00001 0.00037 32 4XY 0.00004 0.00011 -0.00004 0.00033 0.00112 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S -0.00004 -0.00007 -0.00014 -0.00002 0.00015 36 2S -0.00009 0.00260 0.00004 0.00092 0.00108 37 3PX 0.00000 0.00000 -0.00004 0.00000 0.00013 38 3PY 0.00003 0.00005 -0.00003 -0.00018 -0.00032 39 3PZ 0.00001 0.00014 -0.00003 -0.00004 0.00008 40 4 H 1S -0.00004 -0.00007 -0.00014 -0.00002 0.00015 41 2S -0.00009 0.00260 0.00004 0.00092 0.00108 42 3PX 0.00000 0.00000 -0.00004 0.00000 0.00013 43 3PY 0.00003 0.00005 -0.00003 -0.00018 -0.00032 44 3PZ -0.00001 -0.00014 0.00003 0.00004 -0.00008 45 5 C 1S 0.00000 0.00169 0.99290 -0.00007 -0.00010 46 2S 0.00001 -0.00020 0.05018 -0.00043 -0.00063 47 2PX -0.00002 -0.00005 0.00001 -0.00005 0.00011 48 2PY 0.00000 -0.00003 0.00005 0.00016 0.00005 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S -0.00001 0.00473 -0.01723 0.00165 0.00342 51 3PX -0.00007 0.00211 -0.00122 0.00190 0.00194 52 3PY -0.00003 0.00034 -0.00013 -0.00083 -0.00089 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XX -0.00004 -0.00038 -0.00926 0.00011 0.00016 55 4YY -0.00001 -0.00017 -0.00897 -0.00010 -0.00008 56 4ZZ -0.00001 -0.00018 -0.00899 -0.00014 -0.00013 57 4XY 0.00001 -0.00006 -0.00007 -0.00005 -0.00021 58 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 6 H 1S 0.00000 -0.00016 -0.00017 0.00009 0.00002 61 2S 0.00001 -0.00016 0.00269 0.00068 -0.00001 62 3PX 0.00000 0.00001 -0.00006 -0.00003 -0.00013 63 3PY 0.00000 -0.00002 0.00019 -0.00004 0.00003 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00001 -0.00014 -0.00012 -0.00026 -0.00023 66 2S -0.00007 -0.00002 0.00274 0.00040 0.00001 67 3PX -0.00001 0.00005 0.00000 -0.00001 0.00002 68 3PY 0.00000 0.00003 -0.00009 0.00008 0.00007 69 3PZ -0.00001 0.00003 -0.00015 0.00005 0.00002 70 8 H 1S 0.00001 -0.00014 -0.00012 -0.00026 -0.00023 71 2S -0.00007 -0.00002 0.00274 0.00040 0.00001 72 3PX -0.00001 0.00005 0.00000 -0.00001 0.00002 73 3PY 0.00000 0.00003 -0.00009 0.00008 0.00007 74 3PZ 0.00001 -0.00003 0.00015 -0.00005 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -7.20233 -7.20230 -0.86376 -0.74092 -0.62442 1 1 Cl 1S 0.00000 0.00000 0.06415 0.04523 -0.02793 2 2S -0.00003 0.00000 -0.28861 -0.20384 0.12656 3 2PX 0.88268 0.00000 0.02511 -0.00879 0.01154 4 2PY 0.45066 0.00000 -0.04391 0.00378 -0.05210 5 2PZ 0.00000 0.99109 0.00000 0.00000 0.00000 6 3S -0.00009 0.00000 0.57125 0.41626 -0.26386 7 3PX 0.02543 0.00000 -0.05887 0.01930 -0.02705 8 3PY 0.01272 0.00000 0.10336 -0.00636 0.12382 9 3PZ 0.00000 0.02830 0.00000 0.00000 0.00000 10 4S -0.00001 0.00000 0.18994 0.18729 -0.16014 11 4PX -0.00721 0.00000 -0.00139 0.00191 0.00102 12 4PY -0.00364 0.00000 0.00156 0.00106 0.01975 13 4PZ 0.00000 -0.00780 0.00000 0.00000 0.00000 14 5XX -0.00035 0.00000 -0.00588 -0.00778 -0.00364 15 5YY 0.00015 0.00000 0.01729 -0.00086 0.02099 16 5ZZ -0.00011 0.00000 -0.01656 -0.00496 -0.00197 17 5XY 0.00028 0.00000 -0.02146 0.00042 -0.00796 18 5XZ 0.00000 -0.00020 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00037 0.00000 0.00000 0.00000 20 2 C 1S -0.00004 0.00000 -0.12039 0.08166 -0.13448 21 2S -0.00019 0.00000 0.22846 -0.15898 0.27421 22 2PX -0.00016 0.00000 0.02339 0.11687 0.09559 23 2PY 0.00006 0.00000 -0.07437 -0.05993 0.10750 24 2PZ 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0.00003 0.00023 0.00030 -0.00001 0.00000 74 3PZ 0.00007 0.00027 -0.00003 -0.00006 -0.00007 56 57 58 59 60 56 4ZZ 0.00114 57 4XY 0.00000 0.00077 58 4XZ 0.00000 0.00000 0.00048 59 4YZ 0.00000 0.00000 0.00000 0.00096 60 6 H 1S -0.00127 0.00250 0.00000 0.00000 0.21811 61 2S -0.00274 0.00055 0.00000 0.00000 0.11282 62 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 63 3PY -0.00003 0.00006 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00003 -0.00010 0.00000 65 7 H 1S 0.00154 0.00026 0.00067 0.00267 -0.00043 66 2S 0.00212 0.00006 0.00015 0.00054 -0.00600 67 3PX -0.00001 -0.00002 -0.00001 0.00002 0.00001 68 3PY -0.00007 0.00000 0.00002 0.00000 0.00010 69 3PZ 0.00002 0.00002 0.00000 0.00002 0.00001 70 8 H 1S 0.00154 0.00026 0.00067 0.00267 -0.00043 71 2S 0.00212 0.00006 0.00015 0.00054 -0.00600 72 3PX -0.00001 -0.00002 -0.00001 0.00002 0.00001 73 3PY -0.00007 0.00000 0.00002 0.00000 0.00010 74 3PZ 0.00002 0.00002 0.00000 0.00002 0.00001 61 62 63 64 65 61 2S 0.15266 62 3PX 0.00000 0.00022 63 3PY 0.00000 0.00000 0.00039 64 3PZ 0.00000 0.00000 0.00000 0.00015 65 7 H 1S -0.00669 0.00000 0.00007 0.00005 0.21696 66 2S -0.01680 -0.00003 0.00009 0.00019 0.10707 67 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00027 0.00000 0.00000 0.00000 0.00000 69 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 70 8 H 1S -0.00669 0.00000 0.00007 0.00005 -0.00043 71 2S -0.01680 -0.00003 0.00009 0.00019 -0.00625 72 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00027 0.00000 0.00000 0.00000 0.00000 74 3PZ -0.00007 0.00000 0.00000 0.00000 0.00011 66 67 68 69 70 66 2S 0.13694 67 3PX 0.00000 0.00015 68 3PY 0.00000 0.00000 0.00024 69 3PZ 0.00000 0.00000 0.00000 0.00036 70 8 H 1S -0.00625 0.00000 0.00000 0.00011 0.21696 71 2S -0.01761 0.00000 0.00000 0.00025 0.10707 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00025 0.00000 0.00000 0.00001 0.00000 71 72 73 74 71 2S 0.13694 72 3PX 0.00000 0.00015 73 3PY 0.00000 0.00000 0.00024 74 3PZ 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98783 3 2PX 1.99161 4 2PY 1.98937 5 2PZ 1.99251 6 3S 1.45776 7 3PX 1.25217 8 3PY 1.04054 9 3PZ 1.32063 10 4S 0.53867 11 4PX 0.55641 12 4PY 0.31692 13 4PZ 0.65088 14 5XX -0.01568 15 5YY 0.00499 16 5ZZ -0.02138 17 5XY 0.01084 18 5XZ 0.00092 19 5YZ 0.00416 20 2 C 1S 1.99208 21 2S 0.69187 22 2PX 0.68870 23 2PY 0.60534 24 2PZ 0.76727 25 3S 0.64908 26 3PX 0.26822 27 3PY 0.25976 28 3PZ 0.35125 29 4XX -0.00374 30 4YY -0.00231 31 4ZZ -0.00852 32 4XY 0.01033 33 4XZ 0.00613 34 4YZ 0.01216 35 3 H 1S 0.54052 36 2S 0.29344 37 3PX 0.00270 38 3PY 0.00336 39 3PZ 0.00611 40 4 H 1S 0.54052 41 2S 0.29344 42 3PX 0.00270 43 3PY 0.00336 44 3PZ 0.00611 45 5 C 1S 1.99194 46 2S 0.68761 47 2PX 0.67347 48 2PY 0.73039 49 2PZ 0.73551 50 3S 0.60275 51 3PX 0.24028 52 3PY 0.32661 53 3PZ 0.33816 54 4XX -0.00740 55 4YY -0.01078 56 4ZZ -0.00929 57 4XY 0.00665 58 4XZ 0.00435 59 4YZ 0.00763 60 6 H 1S 0.53804 61 2S 0.33569 62 3PX 0.00367 63 3PY 0.00630 64 3PZ 0.00257 65 7 H 1S 0.53674 66 2S 0.31997 67 3PX 0.00264 68 3PY 0.00392 69 3PZ 0.00583 70 8 H 1S 0.53674 71 2S 0.31997 72 3PX 0.00264 73 3PY 0.00392 74 3PZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.005989 0.233558 -0.048941 -0.048941 -0.070470 0.005876 2 C 0.233558 5.023877 0.389717 0.389717 0.354024 -0.026498 3 H -0.048941 0.389717 0.582545 -0.037427 -0.037824 -0.001916 4 H -0.048941 0.389717 -0.037427 0.582545 -0.037824 -0.001916 5 C -0.070470 0.354024 -0.037824 -0.037824 4.943370 0.371909 6 H 0.005876 -0.026498 -0.001916 -0.001916 0.371909 0.597182 7 H 0.000349 -0.038383 0.005346 -0.005372 0.397349 -0.029188 8 H 0.000349 -0.038383 -0.005372 0.005346 0.397349 -0.029188 7 8 1 Cl 0.000349 0.000349 2 C -0.038383 -0.038383 3 H 0.005346 -0.005372 4 H -0.005372 0.005346 5 C 0.397349 0.397349 6 H -0.029188 -0.029188 7 H 0.568795 -0.029795 8 H -0.029795 0.568795 Mulliken charges: 1 1 Cl -0.077770 2 C -0.287629 3 H 0.153872 4 H 0.153872 5 C -0.317883 6 H 0.113739 7 H 0.130899 8 H 0.130899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.077770 2 C 0.020115 5 C 0.057655 Electronic spatial extent (au): = 275.0037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1224 Y= 1.6988 Z= 0.0000 Tot= 2.0361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8444 YY= -25.3765 ZZ= -25.9504 XY= 0.2715 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7873 YY= 0.6806 ZZ= 0.1067 XY= 0.2715 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2519 YYY= -1.3504 ZZZ= 0.0000 XYY= 1.5966 XXY= -0.5847 XXZ= 0.0000 XZZ= 0.3148 YZZ= 0.3857 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.0404 YYYY= -119.2826 ZZZZ= -39.9116 XXXY= 40.7963 XXXZ= 0.0000 YYYX= 37.9131 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.8847 XXZZ= -39.7259 YYZZ= -26.9065 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.6489 N-N= 1.040940231509D+02 E-N=-1.484999443532D+03 KE= 5.374162843785D+02 Symmetry A' KE= 4.876026142307D+02 Symmetry A" KE= 4.981367014783D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.530829 136.906897 2 O -10.240285 15.885391 3 O -10.184445 15.881019 4 O -9.448275 21.546724 5 O -7.212079 20.533495 6 O -7.202327 20.553245 7 O -7.202304 20.554087 8 O -0.863756 2.344248 9 O -0.740916 1.907055 10 O -0.624421 1.595181 11 O -0.480948 0.987737 12 O -0.456448 1.401528 13 O -0.402470 1.475067 14 O -0.381566 1.142351 15 O -0.379453 1.512173 16 O -0.293803 2.222660 17 O -0.291390 2.259284 18 V 0.044890 2.004833 19 V 0.106050 1.114437 20 V 0.145098 0.878493 21 V 0.150057 1.128374 22 V 0.170108 0.866820 23 V 0.179548 0.893573 24 V 0.197249 1.365545 25 V 0.395098 2.154709 26 V 0.436954 2.398017 27 V 0.466680 2.684887 28 V 0.467224 2.662730 29 V 0.498659 1.689467 30 V 0.526706 1.661664 31 V 0.569523 2.122510 32 V 0.592753 1.929263 33 V 0.614533 2.173959 34 V 0.663208 2.496345 35 V 0.837658 2.502533 36 V 0.866509 2.536307 37 V 0.868057 2.480759 38 V 0.878292 2.494542 39 V 0.892658 2.578640 40 V 0.903661 2.574989 41 V 0.950364 2.614923 42 V 0.963161 2.551969 43 V 1.001209 2.431694 44 V 1.038438 2.602497 45 V 1.186562 2.514430 46 V 1.356575 2.469064 47 V 1.404768 2.543671 48 V 1.464967 2.446395 49 V 1.665698 2.653639 50 V 1.783038 2.903808 51 V 1.856730 3.274463 52 V 2.040295 2.851636 53 V 2.064256 3.529920 54 V 2.077713 3.198645 55 V 2.095976 3.230447 56 V 2.108483 3.285023 57 V 2.234310 3.137547 58 V 2.343665 3.534344 59 V 2.348669 3.287426 60 V 2.443743 3.514667 61 V 2.579984 3.580659 62 V 2.642388 3.725314 63 V 2.708990 3.786985 64 V 2.818734 3.818951 65 V 2.910781 3.967203 66 V 2.914002 3.948735 67 V 3.240672 5.005314 68 V 3.309085 5.097741 69 V 3.393517 5.095874 70 V 3.484205 5.271420 71 V 3.549504 5.302324 72 V 4.207340 12.591695 73 V 4.351104 12.132046 74 V 4.543324 10.252477 Total kinetic energy from orbitals= 5.374162843785D+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: CH3CH2Cl Storage needed: 16844 in NPA, 22209 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.25336 2 Cl 1 S Cor( 2S) 1.99981 -10.43665 3 Cl 1 S Val( 3S) 1.84542 -0.96424 4 Cl 1 S Ryd( 4S) 0.00336 0.54223 5 Cl 1 S Ryd( 5S) 0.00000 4.24287 6 Cl 1 px Cor( 2p) 1.99998 -7.19911 7 Cl 1 px Val( 3p) 1.82350 -0.29599 8 Cl 1 px Ryd( 4p) 0.00246 0.51236 9 Cl 1 py Cor( 2p) 1.99994 -7.20381 10 Cl 1 py Val( 3p) 1.40562 -0.26899 11 Cl 1 py Ryd( 4p) 0.00376 0.46059 12 Cl 1 pz Cor( 2p) 1.99999 -7.19748 13 Cl 1 pz Val( 3p) 1.97591 -0.30636 14 Cl 1 pz Ryd( 4p) 0.00194 0.48965 15 Cl 1 dxy Ryd( 3d) 0.00331 1.07313 16 Cl 1 dxz Ryd( 3d) 0.00030 0.91347 17 Cl 1 dyz Ryd( 3d) 0.00134 0.96437 18 Cl 1 dx2y2 Ryd( 3d) 0.00247 1.00869 19 Cl 1 dz2 Ryd( 3d) 0.00134 0.96620 20 C 2 S Cor( 1S) 1.99923 -10.12555 21 C 2 S Val( 2S) 1.10687 -0.31316 22 C 2 S Ryd( 3S) 0.00053 1.20002 23 C 2 S Ryd( 4S) 0.00005 4.26907 24 C 2 px Val( 2p) 1.04798 -0.12452 25 C 2 px Ryd( 3p) 0.00288 0.56043 26 C 2 py Val( 2p) 0.99746 -0.14817 27 C 2 py Ryd( 3p) 0.00166 0.60831 28 C 2 pz Val( 2p) 1.27718 -0.10997 29 C 2 pz Ryd( 3p) 0.00209 0.66404 30 C 2 dxy Ryd( 3d) 0.00150 2.02838 31 C 2 dxz Ryd( 3d) 0.00071 2.04584 32 C 2 dyz Ryd( 3d) 0.00119 2.40954 33 C 2 dx2y2 Ryd( 3d) 0.00114 2.11447 34 C 2 dz2 Ryd( 3d) 0.00094 2.27890 35 H 3 S Val( 1S) 0.75366 0.09778 36 H 3 S Ryd( 2S) 0.00200 0.59631 37 H 3 px Ryd( 2p) 0.00012 2.34334 38 H 3 py Ryd( 2p) 0.00012 2.49954 39 H 3 pz Ryd( 2p) 0.00030 2.80420 40 H 4 S Val( 1S) 0.75366 0.09778 41 H 4 S Ryd( 2S) 0.00200 0.59631 42 H 4 px Ryd( 2p) 0.00012 2.34334 43 H 4 py Ryd( 2p) 0.00012 2.49954 44 H 4 pz Ryd( 2p) 0.00030 2.80420 45 C 5 S Cor( 1S) 1.99946 -10.05215 46 C 5 S Val( 2S) 1.10839 -0.26158 47 C 5 S Ryd( 3S) 0.00050 1.22223 48 C 5 S Ryd( 4S) 0.00001 4.31836 49 C 5 px Val( 2p) 1.06498 -0.08443 50 C 5 px Ryd( 3p) 0.00117 0.53591 51 C 5 py Val( 2p) 1.24824 -0.08262 52 C 5 py Ryd( 3p) 0.00179 0.61718 53 C 5 pz Val( 2p) 1.26008 -0.08297 54 C 5 pz Ryd( 3p) 0.00136 0.60245 55 C 5 dxy Ryd( 3d) 0.00054 2.26590 56 C 5 dxz Ryd( 3d) 0.00032 2.11437 57 C 5 dyz Ryd( 3d) 0.00070 2.48034 58 C 5 dx2y2 Ryd( 3d) 0.00053 2.27884 59 C 5 dz2 Ryd( 3d) 0.00060 2.39975 60 H 6 S Val( 1S) 0.76324 0.09223 61 H 6 S Ryd( 2S) 0.00099 0.62839 62 H 6 px Ryd( 2p) 0.00016 2.45882 63 H 6 py Ryd( 2p) 0.00028 2.88415 64 H 6 pz Ryd( 2p) 0.00008 2.33325 65 H 7 S Val( 1S) 0.75932 0.10091 66 H 7 S Ryd( 2S) 0.00135 0.63560 67 H 7 px Ryd( 2p) 0.00010 2.34687 68 H 7 py Ryd( 2p) 0.00015 2.53322 69 H 7 pz Ryd( 2p) 0.00025 2.81427 70 H 8 S Val( 1S) 0.75932 0.10091 71 H 8 S Ryd( 2S) 0.00135 0.63560 72 H 8 px Ryd( 2p) 0.00010 2.34687 73 H 8 py Ryd( 2p) 0.00015 2.53322 74 H 8 pz Ryd( 2p) 0.00025 2.81427 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.07045 9.99971 7.05044 0.02029 17.07045 C 2 -0.44141 1.99923 4.42949 0.01269 6.44141 H 3 0.24380 0.00000 0.75366 0.00254 0.75620 H 4 0.24380 0.00000 0.75366 0.00254 0.75620 C 5 -0.68866 1.99946 4.68168 0.00751 6.68866 H 6 0.23525 0.00000 0.76324 0.00151 0.76475 H 7 0.23883 0.00000 0.75932 0.00184 0.76117 H 8 0.23883 0.00000 0.75932 0.00184 0.76117 ======================================================================= * Total * 0.00000 13.99841 19.95082 0.05078 34.00000 Natural Population -------------------------------------------------------- Core 13.99841 ( 99.9886% of 14) Valence 19.95082 ( 99.7541% of 20) Natural Minimal Basis 33.94922 ( 99.8507% of 34) Natural Rydberg Basis 0.05078 ( 0.1493% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.85)3p( 5.21)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.11)2p( 3.32)3p( 0.01)3d( 0.01) H 3 1S( 0.75) H 4 1S( 0.75) C 5 [core]2S( 1.11)2p( 3.57) H 6 1S( 0.76) H 7 1S( 0.76) H 8 1S( 0.76) 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 33.87993 0.12007 7 7 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99840 ( 99.989% of 14) Valence Lewis 19.88153 ( 99.408% of 20) ================== ============================ Total Lewis 33.87993 ( 99.647% of 34) ----------------------------------------------------- Valence non-Lewis 0.09247 ( 0.272% of 34) Rydberg non-Lewis 0.02760 ( 0.081% of 34) ================== ============================ Total non-Lewis 0.12007 ( 0.353% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99368) BD ( 1)Cl 1 - C 2 ( 55.71%) 0.7464*Cl 1 s( 17.33%)p 4.74( 82.21%)d 0.03( 0.46%) 0.0000 0.0001 0.4131 -0.0512 0.0002 0.0000 -0.4120 0.0242 0.0001 0.8056 -0.0527 0.0000 0.0000 0.0000 -0.0482 0.0000 0.0000 -0.0336 -0.0338 ( 44.29%) 0.6655* C 2 s( 19.12%)p 4.22( 80.68%)d 0.01( 0.19%) 0.0002 0.4373 0.0002 -0.0058 0.4354 0.0181 -0.7854 -0.0011 0.0000 0.0000 -0.0322 0.0000 0.0000 -0.0203 -0.0221 2. (1.99026) BD ( 1) C 2 - H 3 ( 62.72%) 0.7919* C 2 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 0.5144 0.0039 0.0011 0.2421 0.0078 0.4202 0.0031 0.7068 -0.0079 0.0053 0.0107 0.0152 -0.0025 0.0125 ( 37.28%) 0.6106* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0047 -0.0054 -0.0115 -0.0178 3. (1.99026) BD ( 1) C 2 - H 4 ( 62.72%) 0.7919* C 2 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 0.5144 0.0039 0.0011 0.2421 0.0078 0.4202 0.0031 -0.7068 0.0079 0.0053 -0.0107 -0.0152 -0.0025 0.0125 ( 37.28%) 0.6106* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0047 -0.0054 -0.0115 0.0178 4. (1.99537) BD ( 1) C 2 - C 5 ( 51.25%) 0.7159* C 2 s( 27.95%)p 2.58( 72.01%)d 0.00( 0.04%) 0.0002 0.5286 -0.0092 0.0020 -0.8319 -0.0040 -0.1674 0.0052 0.0000 0.0000 0.0079 0.0000 0.0000 0.0138 -0.0104 ( 48.75%) 0.6982* C 5 s( 25.77%)p 2.88( 74.19%)d 0.00( 0.04%) 0.0002 0.5075 -0.0117 0.0020 0.8517 0.0076 0.1284 0.0026 0.0000 0.0000 0.0048 0.0000 0.0000 0.0170 -0.0100 5. (1.98282) BD ( 1) C 5 - H 6 ( 61.74%) 0.7857* C 5 s( 24.69%)p 3.05( 75.26%)d 0.00( 0.05%) -0.0001 0.4969 0.0015 -0.0005 -0.4109 -0.0113 0.7639 -0.0083 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0123 -0.0114 ( 38.26%) 0.6186* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0009 0.0113 -0.0180 0.0000 6. (1.99137) BD ( 1) C 5 - H 7 ( 62.07%) 0.7878* C 5 s( 24.77%)p 3.04( 75.19%)d 0.00( 0.05%) 0.0000 0.4976 0.0034 -0.0005 -0.2288 -0.0135 -0.4468 0.0014 -0.7068 0.0072 0.0043 0.0076 0.0162 -0.0036 0.0115 ( 37.93%) 0.6159* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0058 0.0113 0.0168 7. (1.99137) BD ( 1) C 5 - H 8 ( 62.07%) 0.7878* C 5 s( 24.77%)p 3.04( 75.19%)d 0.00( 0.05%) 0.0000 0.4976 0.0034 -0.0005 -0.2288 -0.0135 -0.4468 0.0014 0.7068 -0.0072 0.0043 -0.0076 -0.0162 -0.0036 0.0115 ( 37.93%) 0.6159* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0058 0.0113 -0.0168 8. (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 9. (1.99981) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (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 13. (1.99923) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99605) LP ( 1)Cl 1 s( 82.87%)p 0.21( 17.12%)d 0.00( 0.01%) 0.0000 -0.0002 0.9103 0.0128 -0.0001 0.0001 0.1765 -0.0066 -0.0001 -0.3739 0.0118 0.0000 0.0000 0.0000 0.0070 0.0000 0.0000 0.0050 0.0048 16. (1.97691) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0176 0.0000 -0.0075 0.0119 0.0000 0.0000 17. (1.97342) LP ( 3)Cl 1 s( 0.01%)p99.99( 99.96%)d 1.38( 0.02%) 0.0000 0.0000 0.0120 -0.0020 -0.0005 0.0000 0.8925 0.0154 0.0000 0.4503 0.0074 0.0000 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0112 -0.0001 18. (0.00277) RY*( 1)Cl 1 s( 1.91%)p26.54( 50.78%)d24.72( 47.31%) 0.0000 0.0000 0.0028 0.1381 0.0077 0.0000 -0.0050 -0.6794 0.0000 0.0157 -0.2143 0.0000 0.0000 0.0000 0.4042 0.0000 0.0000 -0.5507 0.0802 19. (0.00255) RY*( 2)Cl 1 s( 0.00%)p 1.00( 52.10%)d 0.92( 47.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.7218 0.0000 0.2557 -0.6431 0.0000 0.0000 20. (0.00051) RY*( 3)Cl 1 s( 28.16%)p 1.89( 53.32%)d 0.66( 18.52%) 0.0000 0.0000 0.0214 0.5275 0.0536 0.0000 -0.0426 -0.2182 0.0000 0.0863 0.6901 0.0000 0.0000 0.0000 0.1876 0.0000 0.0000 0.3084 0.2344 21. (0.00005) RY*( 4)Cl 1 s( 2.44%)p 4.58( 11.17%)d35.45( 86.39%) 22. (0.00003) RY*( 5)Cl 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 23. (0.00000) RY*( 6)Cl 1 s( 98.89%)p 0.01( 0.52%)d 0.01( 0.59%) 24. (0.00000) RY*( 7)Cl 1 s( 67.00%)p 0.45( 30.13%)d 0.04( 2.87%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 47.90%)d 1.09( 52.10%) 26. (0.00000) RY*( 9)Cl 1 s( 1.13%)p43.33( 48.90%)d44.28( 49.97%) 27. (0.00000) RY*(10)Cl 1 s( 0.25%)p23.47( 5.89%)d99.99( 93.86%) 28. (0.00318) RY*( 1) C 2 s( 0.13%)p99.99( 83.70%)d99.99( 16.17%) 0.0000 0.0105 0.0316 -0.0138 0.0171 -0.8581 -0.0037 0.3167 0.0000 0.0000 -0.2171 0.0000 0.0000 0.3370 -0.0317 29. (0.00255) RY*( 2) C 2 s( 0.00%)p 1.00( 73.90%)d 0.35( 26.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.8596 0.0000 -0.3761 0.3457 0.0000 0.0000 30. (0.00181) RY*( 3) C 2 s( 16.26%)p 4.47( 72.70%)d 0.68( 11.04%) 0.0000 -0.0079 0.4027 -0.0194 -0.0102 0.1811 -0.0004 0.8331 0.0000 0.0000 0.0457 0.0000 0.0000 -0.3290 0.0087 31. (0.00065) RY*( 4) C 2 s( 11.66%)p 1.13( 13.14%)d 6.45( 75.20%) 0.0000 0.0094 0.3301 0.0867 0.0126 -0.3135 -0.0334 -0.1785 0.0000 0.0000 0.8229 0.0000 0.0000 -0.1053 0.2524 32. (0.00048) RY*( 5) C 2 s( 0.00%)p 1.00( 4.46%)d21.43( 95.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0273 -0.2094 0.0000 0.3572 0.9098 0.0000 0.0000 33. (0.00010) RY*( 6) C 2 s( 21.36%)p 0.93( 19.86%)d 2.75( 58.79%) 0.0000 0.0013 0.3948 0.2402 -0.0200 -0.2664 0.0195 -0.3561 0.0000 0.0000 -0.3905 0.0000 0.0000 -0.6374 -0.1707 34. (0.00005) RY*( 7) C 2 s( 54.42%)p 0.15( 8.41%)d 0.68( 37.17%) 35. (0.00000) RY*( 8) C 2 s( 94.56%)p 0.02( 2.34%)d 0.03( 3.10%) 36. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 37. (0.00000) RY*(10) C 2 s( 1.63%)p 0.07( 0.11%)d60.21( 98.26%) 38. (0.00203) RY*( 1) H 3 s( 99.45%)p 0.01( 0.55%) -0.0039 0.9973 -0.0033 -0.0279 0.0684 39. (0.00010) RY*( 2) H 3 s( 0.02%)p99.99( 99.98%) 40. (0.00005) RY*( 3) H 3 s( 0.46%)p99.99( 99.54%) 41. (0.00001) RY*( 4) H 3 s( 0.11%)p99.99( 99.89%) 42. (0.00203) RY*( 1) H 4 s( 99.45%)p 0.01( 0.55%) -0.0039 0.9973 -0.0033 -0.0279 -0.0684 43. (0.00010) RY*( 2) H 4 s( 0.02%)p99.99( 99.98%) 44. (0.00005) RY*( 3) H 4 s( 0.46%)p99.99( 99.54%) 45. (0.00001) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 46. (0.00211) RY*( 1) C 5 s( 3.68%)p25.33( 93.25%)d 0.83( 3.07%) 0.0000 -0.0045 0.1917 -0.0071 0.0048 -0.4091 0.0121 0.8746 0.0000 0.0000 0.1654 0.0000 0.0000 -0.0307 0.0487 47. (0.00145) RY*( 2) C 5 s( 0.00%)p 1.00( 86.85%)d 0.15( 13.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.9318 0.0000 0.3251 0.1607 0.0000 0.0000 48. (0.00044) RY*( 3) C 5 s( 46.01%)p 0.91( 41.99%)d 0.26( 12.01%) 0.0000 -0.0065 0.6781 0.0145 0.0156 -0.4774 0.0082 -0.4377 0.0000 0.0000 0.3301 0.0000 0.0000 0.0523 0.0916 49. (0.00015) RY*( 4) C 5 s( 36.19%)p 1.61( 58.20%)d 0.16( 5.61%) 0.0000 0.0128 0.5645 0.2076 -0.0123 0.7351 0.0033 0.2035 0.0000 0.0000 0.1247 0.0000 0.0000 0.1988 0.0324 50. (0.00012) RY*( 5) C 5 s( 16.24%)p 0.12( 1.95%)d 5.04( 81.81%) 0.0000 -0.0023 0.3720 0.1550 0.0164 -0.1360 -0.0138 0.0229 0.0000 0.0000 -0.8833 0.0000 0.0000 -0.1669 -0.1004 51. (0.00006) RY*( 6) C 5 s( 0.00%)p 1.00( 12.93%)d 6.73( 87.07%) 52. (0.00000) RY*( 7) C 5 s( 96.88%)p 0.02( 1.94%)d 0.01( 1.18%) 53. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 54. (0.00000) RY*( 9) C 5 s( 0.73%)p 3.66( 2.68%)d99.99( 96.59%) 55. (0.00000) RY*(10) C 5 s( 0.27%)p 0.43( 0.12%)d99.99( 99.61%) 56. (0.00100) RY*( 1) H 6 s( 99.18%)p 0.01( 0.82%) -0.0008 0.9959 0.0725 0.0540 0.0000 57. (0.00008) RY*( 2) H 6 s( 0.80%)p99.99( 99.20%) 58. (0.00008) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 59. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 60. (0.00136) RY*( 1) H 7 s( 98.91%)p 0.01( 1.09%) -0.0015 0.9945 0.1003 0.0055 -0.0279 61. (0.00007) RY*( 2) H 7 s( 1.08%)p91.94( 98.92%) 62. (0.00007) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 63. (0.00001) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 64. (0.00136) RY*( 1) H 8 s( 98.91%)p 0.01( 1.09%) -0.0015 0.9945 0.1003 0.0055 0.0279 65. (0.00007) RY*( 2) H 8 s( 1.08%)p91.94( 98.92%) 66. (0.00007) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 67. (0.00001) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 68. (0.01733) BD*( 1)Cl 1 - C 2 ( 44.29%) 0.6655*Cl 1 s( 17.33%)p 4.74( 82.21%)d 0.03( 0.46%) 0.0000 -0.0001 -0.4131 0.0512 -0.0002 0.0000 0.4120 -0.0242 -0.0001 -0.8056 0.0527 0.0000 0.0000 0.0000 0.0482 0.0000 0.0000 0.0336 0.0338 ( 55.71%) -0.7464* C 2 s( 19.12%)p 4.22( 80.68%)d 0.01( 0.19%) -0.0002 -0.4373 -0.0002 0.0058 -0.4354 -0.0181 0.7854 0.0011 0.0000 0.0000 0.0322 0.0000 0.0000 0.0203 0.0221 69. (0.01914) BD*( 1) C 2 - H 3 ( 37.28%) 0.6106* C 2 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0039 -0.0011 -0.2421 -0.0078 -0.4202 -0.0031 -0.7068 0.0079 -0.0053 -0.0107 -0.0152 0.0025 -0.0125 ( 62.72%) -0.7919* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0047 0.0054 0.0115 0.0178 70. (0.01914) BD*( 1) C 2 - H 4 ( 37.28%) 0.6106* C 2 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0039 -0.0011 -0.2421 -0.0078 -0.4202 -0.0031 0.7068 -0.0079 -0.0053 0.0107 0.0152 0.0025 -0.0125 ( 62.72%) -0.7919* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0047 0.0054 0.0115 -0.0178 71. (0.01512) BD*( 1) C 2 - C 5 ( 48.75%) 0.6982* C 2 s( 27.95%)p 2.58( 72.01%)d 0.00( 0.04%) -0.0002 -0.5286 0.0092 -0.0020 0.8319 0.0040 0.1674 -0.0052 0.0000 0.0000 -0.0079 0.0000 0.0000 -0.0138 0.0104 ( 51.25%) -0.7159* C 5 s( 25.77%)p 2.88( 74.19%)d 0.00( 0.04%) -0.0002 -0.5075 0.0117 -0.0020 -0.8517 -0.0076 -0.1284 -0.0026 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.0170 0.0100 72. (0.00796) BD*( 1) C 5 - H 6 ( 38.26%) 0.6186* C 5 s( 24.69%)p 3.05( 75.26%)d 0.00( 0.05%) 0.0001 -0.4969 -0.0015 0.0005 0.4109 0.0113 -0.7639 0.0083 0.0000 0.0000 0.0151 0.0000 0.0000 0.0123 0.0114 ( 61.74%) -0.7857* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0009 -0.0113 0.0180 0.0000 73. (0.00689) BD*( 1) C 5 - H 7 ( 37.93%) 0.6159* C 5 s( 24.77%)p 3.04( 75.19%)d 0.00( 0.05%) 0.0000 -0.4976 -0.0034 0.0005 0.2288 0.0135 0.4468 -0.0014 0.7068 -0.0072 -0.0043 -0.0076 -0.0162 0.0036 -0.0115 ( 62.07%) -0.7878* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0058 -0.0113 -0.0168 74. (0.00689) BD*( 1) C 5 - H 8 ( 37.93%) 0.6159* C 5 s( 24.77%)p 3.04( 75.19%)d 0.00( 0.05%) 0.0000 -0.4976 -0.0034 0.0005 0.2288 0.0135 0.4468 -0.0014 -0.7068 0.0072 -0.0043 0.0076 0.0162 0.0036 -0.0115 ( 62.07%) -0.7878* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0058 -0.0113 0.0168 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 ======================================================================================== 1. BD ( 1)Cl 1 - C 2 90.0 118.3 90.0 117.3 1.1 90.0 300.0 1.6 2. BD ( 1) C 2 - H 3 35.3 63.6 35.1 59.4 2.4 -- -- -- 3. BD ( 1) C 2 - H 4 144.7 63.6 144.9 59.4 2.4 -- -- -- 4. BD ( 1) C 2 - C 5 90.0 188.9 90.0 191.0 2.1 -- -- -- 6. BD ( 1) C 5 - H 7 144.7 243.6 144.1 241.5 1.4 -- -- -- 7. BD ( 1) C 5 - H 8 35.3 243.6 35.9 241.5 1.4 -- -- -- 16. LP ( 2)Cl 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 3)Cl 1 -- -- 90.0 26.8 -- -- -- -- 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 1. BD ( 1)Cl 1 - C 2 / 46. RY*( 1) C 5 0.90 1.38 0.031 1. BD ( 1)Cl 1 - C 2 / 72. BD*( 1) C 5 - H 6 1.81 1.17 0.041 2. BD ( 1) C 2 - H 3 / 19. RY*( 2)Cl 1 0.78 1.19 0.027 2. BD ( 1) C 2 - H 3 / 47. RY*( 2) C 5 0.55 1.37 0.025 2. BD ( 1) C 2 - H 3 / 73. BD*( 1) C 5 - H 7 2.38 1.03 0.044 3. BD ( 1) C 2 - H 4 / 19. RY*( 2)Cl 1 0.78 1.19 0.027 3. BD ( 1) C 2 - H 4 / 47. RY*( 2) C 5 0.55 1.37 0.025 3. BD ( 1) C 2 - H 4 / 74. BD*( 1) C 5 - H 8 2.38 1.03 0.044 4. BD ( 1) C 2 - C 5 / 18. RY*( 1)Cl 1 1.00 1.27 0.032 4. BD ( 1) C 2 - C 5 / 69. BD*( 1) C 2 - H 3 0.65 1.10 0.024 4. BD ( 1) C 2 - C 5 / 70. BD*( 1) C 2 - H 4 0.65 1.10 0.024 4. BD ( 1) C 2 - C 5 / 72. BD*( 1) C 5 - H 6 0.51 1.09 0.021 5. BD ( 1) C 5 - H 6 / 68. BD*( 1)Cl 1 - C 2 4.42 0.66 0.048 6. BD ( 1) C 5 - H 7 / 69. BD*( 1) C 2 - H 3 2.31 1.00 0.043 7. BD ( 1) C 5 - H 8 / 70. BD*( 1) C 2 - H 4 2.31 1.00 0.043 9. CR ( 2)Cl 1 / 28. RY*( 1) C 2 1.01 11.24 0.095 9. CR ( 2)Cl 1 / 30. RY*( 3) C 2 0.87 11.34 0.088 13. CR ( 1) C 2 / 48. RY*( 3) C 5 0.68 11.23 0.078 13. CR ( 1) C 2 / 68. BD*( 1)Cl 1 - C 2 1.78 10.27 0.121 14. CR ( 1) C 5 / 28. RY*( 1) C 2 0.88 10.85 0.087 15. LP ( 1)Cl 1 / 28. RY*( 1) C 2 1.08 1.69 0.038 15. LP ( 1)Cl 1 / 30. RY*( 3) C 2 1.30 1.79 0.043 16. LP ( 2)Cl 1 / 29. RY*( 2) C 2 0.93 1.27 0.031 16. LP ( 2)Cl 1 / 69. BD*( 1) C 2 - H 3 3.56 0.80 0.048 16. LP ( 2)Cl 1 / 70. BD*( 1) C 2 - H 4 3.56 0.80 0.048 17. LP ( 3)Cl 1 / 28. RY*( 1) C 2 0.57 1.11 0.023 17. LP ( 3)Cl 1 / 69. BD*( 1) C 2 - H 3 0.94 0.80 0.024 17. LP ( 3)Cl 1 / 70. BD*( 1) C 2 - H 4 0.94 0.80 0.024 17. LP ( 3)Cl 1 / 71. BD*( 1) C 2 - C 5 4.39 0.66 0.048 17. LP ( 3)Cl 1 / 72. BD*( 1) C 5 - H 6 1.18 0.79 0.027 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H5Cl) 1. BD ( 1)Cl 1 - C 2 1.99368 -0.68327 72(v),46(v) 2. BD ( 1) C 2 - H 3 1.99026 -0.53856 73(v),19(v),47(v) 3. BD ( 1) C 2 - H 4 1.99026 -0.53856 74(v),19(v),47(v) 4. BD ( 1) C 2 - C 5 1.99537 -0.60765 18(v),69(g),70(g),72(g) 5. BD ( 1) C 5 - H 6 1.98282 -0.51465 68(v) 6. BD ( 1) C 5 - H 7 1.99137 -0.51107 69(v) 7. BD ( 1) C 5 - H 8 1.99137 -0.51107 70(v) 8. CR ( 1)Cl 1 2.00000 -100.25336 9. CR ( 2)Cl 1 1.99981 -10.43708 28(v),30(v) 10. CR ( 3)Cl 1 1.99998 -7.19911 11. CR ( 4)Cl 1 1.99994 -7.20379 12. CR ( 5)Cl 1 1.99999 -7.19748 13. CR ( 1) C 2 1.99923 -10.12526 68(g),48(v) 14. CR ( 1) C 5 1.99946 -10.05198 28(v) 15. LP ( 1)Cl 1 1.99605 -0.89492 30(v),28(v) 16. LP ( 2)Cl 1 1.97691 -0.30651 69(v),70(v),29(v) 17. LP ( 3)Cl 1 1.97342 -0.30596 71(v),72(r),69(v),70(v) 28(v) 18. RY*( 1)Cl 1 0.00277 0.65935 19. RY*( 2)Cl 1 0.00255 0.65559 20. RY*( 3)Cl 1 0.00051 0.53827 21. RY*( 4)Cl 1 0.00005 1.13218 22. RY*( 5)Cl 1 0.00003 0.88881 23. RY*( 6)Cl 1 0.00000 4.21969 24. RY*( 7)Cl 1 0.00000 0.48928 25. RY*( 8)Cl 1 0.00000 0.82325 26. RY*( 9)Cl 1 0.00000 0.80681 27. RY*( 10)Cl 1 0.00000 0.94146 28. RY*( 1) C 2 0.00318 0.79909 29. RY*( 2) C 2 0.00255 0.96733 30. RY*( 3) C 2 0.00181 0.89916 31. RY*( 4) C 2 0.00065 1.78202 32. RY*( 5) C 2 0.00048 2.47478 33. RY*( 6) C 2 0.00010 1.80096 34. RY*( 7) C 2 0.00005 1.46723 35. RY*( 8) C 2 0.00000 4.06281 36. RY*( 9) C 2 0.00000 1.67091 37. RY*( 10) C 2 0.00000 2.23444 38. RY*( 1) H 3 0.00203 0.59479 39. RY*( 2) H 3 0.00010 2.30629 40. RY*( 3) H 3 0.00005 2.36187 41. RY*( 4) H 3 0.00001 2.97275 42. RY*( 1) H 4 0.00203 0.59479 43. RY*( 2) H 4 0.00010 2.30629 44. RY*( 3) H 4 0.00005 2.36187 45. RY*( 4) H 4 0.00001 2.97275 46. RY*( 1) C 5 0.00211 0.69788 47. RY*( 2) C 5 0.00145 0.83558 48. RY*( 3) C 5 0.00044 1.10412 49. RY*( 4) C 5 0.00015 1.05734 50. RY*( 5) C 5 0.00012 2.22732 51. RY*( 6) C 5 0.00006 2.17476 52. RY*( 7) C 5 0.00000 4.03432 53. RY*( 8) C 5 0.00000 2.18138 54. RY*( 9) C 5 0.00000 2.16616 55. RY*( 10) C 5 0.00000 2.33651 56. RY*( 1) H 6 0.00100 0.63802 57. RY*( 2) H 6 0.00008 2.27520 58. RY*( 3) H 6 0.00008 2.33325 59. RY*( 4) H 6 0.00001 3.05283 60. RY*( 1) H 7 0.00136 0.65434 61. RY*( 2) H 7 0.00007 2.28163 62. RY*( 3) H 7 0.00007 2.33810 63. RY*( 4) H 7 0.00001 3.05042 64. RY*( 1) H 8 0.00136 0.65434 65. RY*( 2) H 8 0.00007 2.28163 66. RY*( 3) H 8 0.00007 2.33810 67. RY*( 4) H 8 0.00001 3.05042 68. BD*( 1)Cl 1 - C 2 0.01733 0.14461 69. BD*( 1) C 2 - H 3 0.01914 0.49147 70. BD*( 1) C 2 - H 4 0.01914 0.49147 71. BD*( 1) C 2 - C 5 0.01512 0.35202 72. BD*( 1) C 5 - H 6 0.00796 0.48684 73. BD*( 1) C 5 - H 7 0.00689 0.49155 74. BD*( 1) C 5 - H 8 0.00689 0.49155 ------------------------------- Total Lewis 33.87993 ( 99.6468%) Valence non-Lewis 0.09247 ( 0.2720%) Rydberg non-Lewis 0.02760 ( 0.0812%) ------------------------------- 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 0.021342221 -0.005161826 0.000000000 2 6 -0.028981991 -0.017397517 0.000000000 3 1 0.003467825 0.009887690 0.012047195 4 1 0.003467825 0.009887690 -0.012047195 5 6 0.018268696 0.016159686 0.000000000 6 1 -0.015930623 0.007311682 0.000000000 7 1 -0.000816976 -0.010343703 -0.012159903 8 1 -0.000816976 -0.010343703 0.012159903 ------------------------------------------------------------------- Cartesian Forces: Max 0.028981991 RMS 0.012158314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021258182 RMS 0.008495176 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.29539 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-6.36573629D-03 EMin= 2.36824068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03578338 RMS(Int)= 0.00056795 Iteration 2 RMS(Cart)= 0.00067173 RMS(Int)= 0.00023639 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00023639 ClnCor: largest displacement from symmetrization is 8.49D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.02126 0.00000 0.07045 0.07045 3.39637 R2 2.02201 0.01525 0.00000 0.04027 0.04027 2.06228 R3 2.02201 0.01525 0.00000 0.04027 0.04027 2.06228 R4 2.91018 -0.00240 0.00000 -0.00822 -0.00822 2.90195 R5 2.02201 0.01750 0.00000 0.04621 0.04621 2.06821 R6 2.02201 0.01580 0.00000 0.04171 0.04171 2.06372 R7 2.02201 0.01580 0.00000 0.04171 0.04171 2.06372 A1 1.91063 -0.00730 0.00000 -0.03978 -0.04029 1.87034 A2 1.91063 -0.00730 0.00000 -0.03978 -0.04029 1.87034 A3 1.91063 0.01099 0.00000 0.04550 0.04496 1.95560 A4 1.91063 -0.00344 0.00000 -0.01654 -0.01696 1.89367 A5 1.91063 0.00352 0.00000 0.02530 0.02481 1.93544 A6 1.91063 0.00352 0.00000 0.02530 0.02481 1.93544 A7 1.91063 0.00038 0.00000 0.00113 0.00112 1.91175 A8 1.91063 0.00283 0.00000 0.01757 0.01745 1.92808 A9 1.91063 0.00283 0.00000 0.01757 0.01745 1.92808 A10 1.91063 -0.00175 0.00000 -0.01165 -0.01167 1.89897 A11 1.91063 -0.00175 0.00000 -0.01165 -0.01167 1.89897 A12 1.91064 -0.00254 0.00000 -0.01296 -0.01317 1.89747 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00018 0.00000 -0.00282 -0.00287 -1.05007 D3 1.04720 0.00018 0.00000 0.00282 0.00287 1.05007 D4 1.04720 0.00005 0.00000 0.00537 0.00534 1.05254 D5 3.14159 -0.00013 0.00000 0.00255 0.00247 -3.13912 D6 -1.04720 0.00023 0.00000 0.00819 0.00822 -1.03898 D7 -1.04720 -0.00005 0.00000 -0.00537 -0.00534 -1.05254 D8 1.04720 -0.00023 0.00000 -0.00819 -0.00822 1.03898 D9 -3.14159 0.00013 0.00000 -0.00255 -0.00247 3.13912 Item Value Threshold Converged? Maximum Force 0.021258 0.000450 NO RMS Force 0.008495 0.000300 NO Maximum Displacement 0.111076 0.001800 NO RMS Displacement 0.036089 0.001200 NO Predicted change in Energy=-3.254768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.163724 -0.119220 0.000000 2 6 0 -0.454722 0.662346 0.000000 3 1 0 -0.505405 1.297933 0.885677 4 1 0 -0.505405 1.297933 -0.885677 5 6 0 -1.592768 -0.368704 0.000000 6 1 0 -2.556511 0.149970 0.000000 7 1 0 -1.534064 -1.002356 -0.887504 8 1 0 -1.534064 -1.002356 0.887504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 1.797279 0.000000 3 H 2.361935 1.091312 0.000000 4 H 2.361935 1.091312 1.771354 0.000000 5 C 2.767759 1.535648 2.178178 2.178178 0.000000 6 H 3.729961 2.163342 2.511828 2.511828 1.094451 7 H 2.974164 2.173448 3.081175 2.519816 1.092073 8 H 2.974164 2.173448 2.519816 3.081175 1.092073 6 7 8 6 H 0.000000 7 H 1.777896 0.000000 8 H 1.777896 1.775007 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.835541 -0.784505 0.000000 2 6 0 0.000000 0.806748 0.000000 3 1 0 0.337511 1.347696 0.885677 4 1 0 0.337511 1.347696 -0.885677 5 6 0 -1.528172 0.655409 0.000000 6 1 0 -1.994013 1.645770 0.000000 7 1 0 -1.858087 0.111242 -0.887504 8 1 0 -1.858087 0.111242 0.887504 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5766917 5.3818874 4.8795447 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 143 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.2343085916 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 74 RedAO= T EigKep= 1.08D-02 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "H:\Molecular Modelling\Part 2\1styearlab\CH3CH2Cl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.000000 0.000000 0.018702 Ang= 2.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=5855956. 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) = -539.432670877 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0041 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 0.005634203 -0.002547756 0.000000000 2 6 -0.014958616 -0.000621016 0.000000000 3 1 0.001500026 0.000017398 0.000250416 4 1 0.001500026 0.000017398 -0.000250416 5 6 0.008138831 0.004046797 0.000000000 6 1 -0.000298530 0.000458382 0.000000000 7 1 -0.000757970 -0.000685602 -0.000181555 8 1 -0.000757970 -0.000685602 0.000181555 ------------------------------------------------------------------- Cartesian Forces: Max 0.014958616 RMS 0.003830137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006791023 RMS 0.001880850 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.51D-03 DEPred=-3.25D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4450D-01 Trust test= 1.08D+00 RLast= 1.48D-01 DXMaxT set to 4.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05353 0.05519 0.05618 0.05643 Eigenvalues --- 0.14882 0.16000 0.16000 0.16000 0.16046 Eigenvalues --- 0.22381 0.25091 0.29616 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.41049 RFO step: Lambda=-4.24766133D-04 EMin= 2.36824068D-03 Quartic linear search produced a step of 0.15507. Iteration 1 RMS(Cart)= 0.00610308 RMS(Int)= 0.00013037 Iteration 2 RMS(Cart)= 0.00009491 RMS(Int)= 0.00010607 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010607 ClnCor: largest displacement from symmetrization is 4.08D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39637 0.00618 0.01092 0.01830 0.02922 3.42559 R2 2.06228 0.00014 0.00625 -0.00296 0.00329 2.06557 R3 2.06228 0.00014 0.00625 -0.00296 0.00329 2.06557 R4 2.90195 -0.00679 -0.00128 -0.02678 -0.02805 2.87390 R5 2.06821 0.00048 0.00716 -0.00242 0.00475 2.07296 R6 2.06372 0.00050 0.00647 -0.00196 0.00451 2.06823 R7 2.06372 0.00050 0.00647 -0.00196 0.00451 2.06823 A1 1.87034 -0.00097 -0.00625 -0.00934 -0.01562 1.85472 A2 1.87034 -0.00097 -0.00625 -0.00934 -0.01562 1.85472 A3 1.95560 -0.00050 0.00697 -0.00965 -0.00271 1.95288 A4 1.89367 -0.00068 -0.00263 0.00582 0.00283 1.89650 A5 1.93544 0.00148 0.00385 0.01083 0.01446 1.94990 A6 1.93544 0.00148 0.00385 0.01083 0.01446 1.94990 A7 1.91175 -0.00088 0.00017 -0.00837 -0.00817 1.90359 A8 1.92808 0.00121 0.00271 0.00840 0.01104 1.93912 A9 1.92808 0.00121 0.00271 0.00840 0.01104 1.93912 A10 1.89897 -0.00033 -0.00181 -0.00339 -0.00517 1.89379 A11 1.89897 -0.00033 -0.00181 -0.00339 -0.00517 1.89379 A12 1.89747 -0.00092 -0.00204 -0.00192 -0.00411 1.89336 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05007 -0.00021 -0.00045 -0.00426 -0.00476 -1.05483 D3 1.05007 0.00021 0.00045 0.00426 0.00476 1.05483 D4 1.05254 0.00056 0.00083 0.01092 0.01184 1.06438 D5 -3.13912 0.00034 0.00038 0.00666 0.00708 -3.13204 D6 -1.03898 0.00077 0.00127 0.01519 0.01659 -1.02239 D7 -1.05254 -0.00056 -0.00083 -0.01092 -0.01184 -1.06438 D8 1.03898 -0.00077 -0.00127 -0.01519 -0.01659 1.02239 D9 3.13912 -0.00034 -0.00038 -0.00666 -0.00708 3.13204 Item Value Threshold Converged? Maximum Force 0.006791 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.024773 0.001800 NO RMS Displacement 0.006099 0.001200 NO Predicted change in Energy=-2.610723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.168248 -0.118608 0.000000 2 6 0 -0.467831 0.661959 0.000000 3 1 0 -0.503477 1.298326 0.887993 4 1 0 -0.503477 1.298326 -0.887993 5 6 0 -1.587247 -0.367481 0.000000 6 1 0 -2.552825 0.153085 0.000000 7 1 0 -1.536303 -1.005031 -0.888130 8 1 0 -1.536303 -1.005031 0.888130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 1.812743 0.000000 3 H 2.364508 1.093053 0.000000 4 H 2.364508 1.093053 1.775985 0.000000 5 C 2.766710 1.520802 2.176695 2.176695 0.000000 6 H 3.730979 2.146196 2.509968 2.509968 1.096964 7 H 2.981462 2.170084 3.086551 2.524319 1.094459 8 H 2.981462 2.170084 2.524319 3.086551 1.094459 6 7 8 6 H 0.000000 7 H 1.778574 0.000000 8 H 1.778574 1.776261 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.826978 -0.798520 0.000000 2 6 0 0.000000 0.814596 0.000000 3 1 0 0.357755 1.342086 0.887993 4 1 0 0.357755 1.342086 -0.887993 5 6 0 -1.514421 0.675431 0.000000 6 1 0 -1.966150 1.675067 0.000000 7 1 0 -1.860733 0.137720 -0.888130 8 1 0 -1.860733 0.137720 0.888130 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5731301 5.3656371 4.8670843 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 143 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.0702549331 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 74 RedAO= T EigKep= 1.06D-02 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "H:\Molecular Modelling\Part 2\1styearlab\CH3CH2Cl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.000000 0.006720 Ang= 0.77 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=5855956. 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) = -539.432995163 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0042 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 0.002246732 -0.001114399 0.000000000 2 6 -0.003881261 0.002162734 0.000000000 3 1 0.000385617 -0.000754312 -0.000892259 4 1 0.000385617 -0.000754312 0.000892259 5 6 0.000936396 -0.000043313 0.000000000 6 1 0.000408545 -0.000616794 0.000000000 7 1 -0.000240823 0.000560198 0.000840719 8 1 -0.000240823 0.000560198 -0.000840719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003881261 RMS 0.001166230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002507624 RMS 0.000691565 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.24D-04 DEPred=-2.61D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 7.4756D-01 1.8984D-01 Trust test= 1.24D+00 RLast= 6.33D-02 DXMaxT set to 4.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05047 0.05347 0.05441 0.05656 Eigenvalues --- 0.13102 0.16000 0.16000 0.16008 0.16296 Eigenvalues --- 0.21008 0.23228 0.30755 0.37218 0.37230 Eigenvalues --- 0.37230 0.37284 0.43967 RFO step: Lambda=-3.77640553D-05 EMin= 2.36824068D-03 Quartic linear search produced a step of 0.25702. Iteration 1 RMS(Cart)= 0.00272812 RMS(Int)= 0.00003375 Iteration 2 RMS(Cart)= 0.00001300 RMS(Int)= 0.00003171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003171 ClnCor: largest displacement from symmetrization is 4.64D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42559 0.00251 0.00751 0.00692 0.01443 3.44002 R2 2.06557 -0.00118 0.00085 -0.00344 -0.00260 2.06298 R3 2.06557 -0.00118 0.00085 -0.00344 -0.00260 2.06298 R4 2.87390 -0.00095 -0.00721 0.00091 -0.00630 2.86760 R5 2.07296 -0.00065 0.00122 -0.00182 -0.00060 2.07236 R6 2.06823 -0.00102 0.00116 -0.00311 -0.00195 2.06628 R7 2.06823 -0.00102 0.00116 -0.00311 -0.00195 2.06628 A1 1.85472 -0.00015 -0.00402 -0.00125 -0.00525 1.84947 A2 1.85472 -0.00015 -0.00402 -0.00125 -0.00525 1.84947 A3 1.95288 -0.00029 -0.00070 -0.00094 -0.00162 1.95126 A4 1.89650 -0.00010 0.00073 0.00106 0.00168 1.89818 A5 1.94990 0.00033 0.00372 0.00110 0.00476 1.95466 A6 1.94990 0.00033 0.00372 0.00110 0.00476 1.95466 A7 1.90359 0.00042 -0.00210 0.00466 0.00257 1.90616 A8 1.93912 0.00014 0.00284 -0.00039 0.00243 1.94155 A9 1.93912 0.00014 0.00284 -0.00039 0.00243 1.94155 A10 1.89379 -0.00030 -0.00133 -0.00176 -0.00308 1.89071 A11 1.89379 -0.00030 -0.00133 -0.00176 -0.00308 1.89071 A12 1.89336 -0.00014 -0.00106 -0.00047 -0.00156 1.89179 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05483 -0.00001 -0.00122 0.00057 -0.00067 -1.05549 D3 1.05483 0.00001 0.00122 -0.00057 0.00067 1.05549 D4 1.06438 0.00017 0.00304 0.00148 0.00455 1.06893 D5 -3.13204 0.00016 0.00182 0.00204 0.00389 -3.12816 D6 -1.02239 0.00018 0.00426 0.00091 0.00522 -1.01717 D7 -1.06438 -0.00017 -0.00304 -0.00148 -0.00455 -1.06893 D8 1.02239 -0.00018 -0.00426 -0.00091 -0.00522 1.01717 D9 3.13204 -0.00016 -0.00182 -0.00204 -0.00389 3.12816 Item Value Threshold Converged? Maximum Force 0.002508 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.007661 0.001800 NO RMS Displacement 0.002728 0.001200 NO Predicted change in Energy=-3.303128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.171477 -0.119767 0.000000 2 6 0 -0.471885 0.663270 0.000000 3 1 0 -0.501914 1.298381 0.887410 4 1 0 -0.501914 1.298381 -0.887410 5 6 0 -1.586664 -0.366281 0.000000 6 1 0 -2.554394 0.149601 0.000000 7 1 0 -1.536960 -1.004019 -0.886792 8 1 0 -1.536960 -1.004019 0.886792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 1.820380 0.000000 3 H 2.366194 1.091680 0.000000 4 H 2.366194 1.091680 1.774820 0.000000 5 C 2.769136 1.517467 2.176069 2.176069 0.000000 6 H 3.735596 2.144924 2.513935 2.513935 1.096647 7 H 2.983946 2.168095 3.085476 2.524355 1.093427 8 H 2.983946 2.168095 2.524355 3.085476 1.093427 6 7 8 6 H 0.000000 7 H 1.775503 0.000000 8 H 1.775503 1.773584 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.825088 -0.803801 0.000000 2 6 0 0.000000 0.818856 0.000000 3 1 0 0.363450 1.340557 0.887410 4 1 0 0.363450 1.340557 -0.887410 5 6 0 -1.511333 0.682554 0.000000 6 1 0 -1.963807 1.681504 0.000000 7 1 0 -1.860791 0.146773 -0.886792 8 1 0 -1.860791 0.146773 0.886792 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5582617 5.3503433 4.8535048 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 143 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 101.9614939050 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 74 RedAO= T EigKep= 1.06D-02 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "H:\Molecular Modelling\Part 2\1styearlab\CH3CH2Cl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002014 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5855956. 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) = -539.433033250 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0041 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 0.000323796 -0.000299295 0.000000000 2 6 -0.000438839 0.001227598 0.000000000 3 1 0.000081279 -0.000329600 -0.000240929 4 1 0.000081279 -0.000329600 0.000240929 5 6 -0.000386077 -0.000605967 0.000000000 6 1 0.000276013 -0.000154416 0.000000000 7 1 0.000031275 0.000245640 0.000212404 8 1 0.000031275 0.000245640 -0.000212404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227598 RMS 0.000357638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421083 RMS 0.000195286 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.81D-05 DEPred=-3.30D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 7.4756D-01 6.9865D-02 Trust test= 1.15D+00 RLast= 2.33D-02 DXMaxT set to 4.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.04474 0.05351 0.05413 0.05632 Eigenvalues --- 0.14003 0.16000 0.16000 0.16094 0.16302 Eigenvalues --- 0.20690 0.22830 0.31645 0.37178 0.37230 Eigenvalues --- 0.37230 0.37286 0.38141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.19714536D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18566 -0.18566 Iteration 1 RMS(Cart)= 0.00116741 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 ClnCor: largest displacement from symmetrization is 1.42D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44002 0.00042 0.00268 0.00022 0.00290 3.44292 R2 2.06298 -0.00039 -0.00048 -0.00068 -0.00116 2.06182 R3 2.06298 -0.00039 -0.00048 -0.00068 -0.00116 2.06182 R4 2.86760 0.00022 -0.00117 0.00146 0.00029 2.86789 R5 2.07236 -0.00032 -0.00011 -0.00068 -0.00079 2.07157 R6 2.06628 -0.00031 -0.00036 -0.00051 -0.00088 2.06540 R7 2.06628 -0.00031 -0.00036 -0.00051 -0.00088 2.06540 A1 1.84947 0.00009 -0.00097 -0.00005 -0.00102 1.84845 A2 1.84947 0.00009 -0.00097 -0.00005 -0.00102 1.84845 A3 1.95126 -0.00036 -0.00030 -0.00200 -0.00230 1.94896 A4 1.89818 0.00008 0.00031 0.00175 0.00205 1.90023 A5 1.95466 0.00005 0.00088 0.00020 0.00108 1.95574 A6 1.95466 0.00005 0.00088 0.00020 0.00108 1.95574 A7 1.90616 0.00004 0.00048 -0.00013 0.00035 1.90651 A8 1.94155 -0.00010 0.00045 -0.00086 -0.00041 1.94115 A9 1.94155 -0.00010 0.00045 -0.00086 -0.00041 1.94115 A10 1.89071 0.00003 -0.00057 0.00050 -0.00007 1.89064 A11 1.89071 0.00003 -0.00057 0.00050 -0.00007 1.89064 A12 1.89179 0.00011 -0.00029 0.00091 0.00062 1.89241 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05549 0.00000 -0.00012 0.00001 -0.00011 -1.05561 D3 1.05549 0.00000 0.00012 -0.00001 0.00011 1.05561 D4 1.06893 0.00009 0.00085 0.00129 0.00214 1.07107 D5 -3.12816 0.00009 0.00072 0.00130 0.00202 -3.12613 D6 -1.01717 0.00010 0.00097 0.00128 0.00225 -1.01492 D7 -1.06893 -0.00009 -0.00085 -0.00129 -0.00214 -1.07107 D8 1.01717 -0.00010 -0.00097 -0.00128 -0.00225 1.01492 D9 3.12816 -0.00009 -0.00072 -0.00130 -0.00202 3.12613 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000195 0.000300 YES Maximum Displacement 0.002773 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-2.642662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.170750 -0.121234 0.000000 2 6 0 -0.472989 0.664572 0.000000 3 1 0 -0.501417 1.298488 0.887563 4 1 0 -0.501417 1.298488 -0.887563 5 6 0 -1.586830 -0.366221 0.000000 6 1 0 -2.554895 0.148137 0.000000 7 1 0 -1.536208 -1.003342 -0.886613 8 1 0 -1.536208 -1.003342 0.886613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 1.821914 0.000000 3 H 2.366331 1.091067 0.000000 4 H 2.366331 1.091067 1.775126 0.000000 5 C 2.768441 1.517622 2.176499 2.176499 0.000000 6 H 3.735370 2.145002 2.515521 2.515521 1.096227 7 H 2.981915 2.167592 3.084950 2.523730 1.092963 8 H 2.981915 2.167592 2.523730 3.084950 1.092963 6 7 8 6 H 0.000000 7 H 1.774742 0.000000 8 H 1.774742 1.773226 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.824959 -0.803815 0.000000 2 6 0 0.000000 0.820627 0.000000 3 1 0 0.363587 1.340687 0.887563 4 1 0 0.363587 1.340687 -0.887563 5 6 0 -1.511240 0.681595 0.000000 6 1 0 -1.965682 1.679190 0.000000 7 1 0 -1.859177 0.145474 -0.886613 8 1 0 -1.859177 0.145474 0.886613 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5003718 5.3521444 4.8536060 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 143 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 101.9510204574 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 74 RedAO= T EigKep= 1.06D-02 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "H:\Molecular Modelling\Part 2\1styearlab\CH3CH2Cl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000150 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5855956. 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) = -539.433036318 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0041 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 0.000071850 -0.000067343 0.000000000 2 6 0.000052223 0.000257979 0.000000000 3 1 -0.000011179 -0.000054782 -0.000011274 4 1 -0.000011179 -0.000054782 0.000011274 5 6 -0.000222014 -0.000180035 0.000000000 6 1 0.000027255 -0.000001861 0.000000000 7 1 0.000046522 0.000050412 0.000004030 8 1 0.000046522 0.000050412 -0.000004030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257979 RMS 0.000085969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129701 RMS 0.000046411 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.07D-06 DEPred=-2.64D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-03 DXNew= 7.4756D-01 2.2370D-02 Trust test= 1.16D+00 RLast= 7.46D-03 DXMaxT set to 4.44D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.04368 0.05368 0.05410 0.05632 Eigenvalues --- 0.13952 0.15453 0.16000 0.16000 0.16399 Eigenvalues --- 0.19360 0.22071 0.29931 0.37175 0.37230 Eigenvalues --- 0.37230 0.37323 0.40586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.44889801D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30384 -0.35095 0.04711 Iteration 1 RMS(Cart)= 0.00040932 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 7.85D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44292 0.00009 0.00020 0.00036 0.00056 3.44348 R2 2.06182 -0.00004 -0.00023 0.00004 -0.00019 2.06162 R3 2.06182 -0.00004 -0.00023 0.00004 -0.00019 2.06162 R4 2.86789 0.00013 0.00039 0.00011 0.00050 2.86839 R5 2.07157 -0.00002 -0.00021 0.00009 -0.00012 2.07145 R6 2.06540 -0.00003 -0.00017 0.00003 -0.00015 2.06525 R7 2.06540 -0.00003 -0.00017 0.00003 -0.00015 2.06525 A1 1.84845 0.00004 -0.00006 0.00012 0.00006 1.84851 A2 1.84845 0.00004 -0.00006 0.00012 0.00006 1.84851 A3 1.94896 -0.00006 -0.00062 0.00009 -0.00054 1.94842 A4 1.90023 0.00004 0.00054 0.00009 0.00064 1.90087 A5 1.95574 -0.00002 0.00010 -0.00019 -0.00009 1.95565 A6 1.95574 -0.00002 0.00010 -0.00019 -0.00009 1.95565 A7 1.90651 0.00001 -0.00002 0.00019 0.00017 1.90668 A8 1.94115 -0.00007 -0.00024 -0.00037 -0.00060 1.94054 A9 1.94115 -0.00007 -0.00024 -0.00037 -0.00060 1.94054 A10 1.89064 0.00004 0.00012 0.00020 0.00033 1.89097 A11 1.89064 0.00004 0.00012 0.00020 0.00033 1.89097 A12 1.89241 0.00007 0.00026 0.00017 0.00043 1.89283 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05561 0.00001 0.00000 0.00015 0.00014 -1.05547 D3 1.05561 -0.00001 0.00000 -0.00015 -0.00014 1.05547 D4 1.07107 0.00001 0.00044 -0.00008 0.00035 1.07142 D5 -3.12613 0.00002 0.00043 0.00006 0.00049 -3.12564 D6 -1.01492 0.00001 0.00044 -0.00023 0.00021 -1.01471 D7 -1.07107 -0.00001 -0.00044 0.00008 -0.00035 -1.07142 D8 1.01492 -0.00001 -0.00044 0.00023 -0.00021 1.01471 D9 3.12613 -0.00002 -0.00043 -0.00006 -0.00049 3.12564 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.847136D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8219 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5176 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0962 -DE/DX = 0.0 ! ! R6 R(5,7) 1.093 -DE/DX = 0.0 ! ! R7 R(5,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.9084 -DE/DX = 0.0 ! ! A2 A(1,2,4) 105.9084 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.667 -DE/DX = -0.0001 ! ! A4 A(3,2,4) 108.8751 -DE/DX = 0.0 ! ! A5 A(3,2,5) 112.0556 -DE/DX = 0.0 ! ! A6 A(4,2,5) 112.0556 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2347 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.2195 -DE/DX = -0.0001 ! ! A9 A(2,5,8) 111.2195 -DE/DX = -0.0001 ! ! A10 A(6,5,7) 108.3256 -DE/DX = 0.0 ! ! A11 A(6,5,8) 108.3256 -DE/DX = 0.0 ! ! A12 A(7,5,8) 108.4269 -DE/DX = 0.0001 ! ! D1 D(1,2,5,6) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) -60.4819 -DE/DX = 0.0 ! ! D3 D(1,2,5,8) 60.4819 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 61.3677 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -179.1142 -DE/DX = 0.0 ! ! D6 D(3,2,5,8) -58.1504 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -61.3677 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 58.1504 -DE/DX = 0.0 ! ! D9 D(4,2,5,8) 179.1142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.170750 -0.121234 0.000000 2 6 0 -0.472989 0.664572 0.000000 3 1 0 -0.501417 1.298488 0.887563 4 1 0 -0.501417 1.298488 -0.887563 5 6 0 -1.586830 -0.366221 0.000000 6 1 0 -2.554895 0.148137 0.000000 7 1 0 -1.536208 -1.003342 -0.886613 8 1 0 -1.536208 -1.003342 0.886613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 1.821914 0.000000 3 H 2.366331 1.091067 0.000000 4 H 2.366331 1.091067 1.775126 0.000000 5 C 2.768441 1.517622 2.176499 2.176499 0.000000 6 H 3.735370 2.145002 2.515521 2.515521 1.096227 7 H 2.981915 2.167592 3.084950 2.523730 1.092963 8 H 2.981915 2.167592 2.523730 3.084950 1.092963 6 7 8 6 H 0.000000 7 H 1.774742 0.000000 8 H 1.774742 1.773226 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.824959 -0.803815 0.000000 2 6 0 0.000000 0.820627 0.000000 3 1 0 0.363587 1.340687 0.887563 4 1 0 0.363587 1.340687 -0.887563 5 6 0 -1.511240 0.681595 0.000000 6 1 0 -1.965682 1.679190 0.000000 7 1 0 -1.859177 0.145474 -0.886613 8 1 0 -1.859177 0.145474 0.886613 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5003718 5.3521444 4.8536060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52821 -10.24945 -10.19522 -9.44477 -7.20863 Alpha occ. eigenvalues -- -7.19895 -7.19886 -0.85004 -0.74325 -0.62168 Alpha occ. eigenvalues -- -0.47624 -0.45031 -0.40973 -0.37770 -0.37036 Alpha occ. eigenvalues -- -0.29292 -0.29141 Alpha virt. eigenvalues -- 0.02733 0.09672 0.13498 0.13936 0.16218 Alpha virt. eigenvalues -- 0.17515 0.20894 0.39821 0.43998 0.46503 Alpha virt. eigenvalues -- 0.46647 0.49439 0.52849 0.57165 0.60368 Alpha virt. eigenvalues -- 0.62165 0.66626 0.82896 0.84588 0.85288 Alpha virt. eigenvalues -- 0.86045 0.89094 0.90506 0.92600 0.96582 Alpha virt. eigenvalues -- 0.99575 1.00901 1.16770 1.35002 1.40662 Alpha virt. eigenvalues -- 1.46634 1.65207 1.76803 1.85783 2.03269 Alpha virt. eigenvalues -- 2.03273 2.03722 2.07299 2.07435 2.20675 Alpha virt. eigenvalues -- 2.32667 2.33258 2.41943 2.55239 2.61681 Alpha virt. eigenvalues -- 2.70310 2.77821 2.84874 2.87087 3.16974 Alpha virt. eigenvalues -- 3.24528 3.37292 3.43468 3.49628 4.20312 Alpha virt. eigenvalues -- 4.33725 4.53526 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.52821 -10.24945 -10.19522 -9.44477 -7.20863 1 1 Cl 1S 0.99600 -0.00001 0.00000 -0.28466 0.00163 2 2S 0.01517 -0.00003 -0.00004 1.02223 -0.00595 3 2PX -0.00002 0.00001 -0.00002 -0.00237 -0.44096 4 2PY 0.00005 -0.00001 0.00001 0.00482 0.88698 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02103 0.00004 -0.00006 0.07417 0.00016 7 3PX 0.00003 -0.00015 0.00012 -0.00063 -0.01361 8 3PY -0.00004 0.00023 -0.00010 0.00100 0.02703 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00158 0.00286 0.00034 -0.01347 0.00050 11 4PX -0.00002 -0.00088 -0.00016 0.00099 0.00372 12 4PY 0.00002 0.00155 0.00019 -0.00157 -0.00702 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00756 -0.00011 -0.00004 -0.01649 0.00013 15 5YY 0.00755 -0.00012 -0.00010 -0.01613 0.00106 16 5ZZ 0.00756 -0.00013 -0.00014 -0.01657 -0.00013 17 5XY 0.00001 -0.00006 0.00002 -0.00028 -0.00073 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 C 1S -0.00001 0.99306 -0.00225 0.00000 0.00020 21 2S 0.00001 0.04946 -0.00029 0.00075 0.00227 22 2PX 0.00004 0.00030 0.00016 -0.00022 -0.00030 23 2PY -0.00006 -0.00052 0.00001 0.00041 0.00061 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00023 -0.01725 0.00435 -0.00142 -0.00509 26 3PX -0.00004 0.00061 -0.00227 0.00132 0.00048 27 3PY 0.00002 0.00107 -0.00012 -0.00062 0.00168 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.00892 -0.00045 -0.00025 -0.00021 30 4YY -0.00003 -0.00897 -0.00014 -0.00064 -0.00141 31 4ZZ 0.00000 -0.00864 -0.00013 0.00000 0.00042 32 4XY 0.00002 0.00016 -0.00002 0.00032 0.00101 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S -0.00003 -0.00007 -0.00014 -0.00004 0.00014 36 2S -0.00009 0.00249 0.00007 0.00097 0.00121 37 3PX 0.00000 0.00003 -0.00002 0.00001 0.00015 38 3PY 0.00002 0.00006 -0.00002 -0.00018 -0.00033 39 3PZ 0.00001 0.00017 -0.00004 -0.00003 0.00008 40 4 H 1S -0.00003 -0.00007 -0.00014 -0.00004 0.00014 41 2S -0.00009 0.00249 0.00007 0.00097 0.00121 42 3PX 0.00000 0.00003 -0.00002 0.00001 0.00015 43 3PY 0.00002 0.00006 -0.00002 -0.00018 -0.00033 44 3PZ -0.00001 -0.00017 0.00004 0.00003 -0.00008 45 5 C 1S 0.00000 0.00200 0.99293 -0.00007 -0.00012 46 2S 0.00002 -0.00018 0.04983 -0.00042 -0.00066 47 2PX -0.00002 -0.00012 0.00006 -0.00006 0.00004 48 2PY 0.00000 -0.00003 0.00007 0.00018 0.00010 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S -0.00004 0.00457 -0.01686 0.00182 0.00352 51 3PX -0.00008 0.00213 -0.00120 0.00175 0.00196 52 3PY 0.00000 0.00012 -0.00013 -0.00097 -0.00128 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XX -0.00003 -0.00043 -0.00913 0.00006 0.00006 55 4YY -0.00001 -0.00018 -0.00892 -0.00013 -0.00011 56 4ZZ -0.00001 -0.00018 -0.00893 -0.00016 -0.00017 57 4XY 0.00001 -0.00005 -0.00002 -0.00004 -0.00019 58 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 6 H 1S 0.00000 -0.00014 -0.00013 0.00009 0.00006 61 2S 0.00000 -0.00005 0.00258 0.00066 0.00019 62 3PX 0.00000 0.00001 -0.00005 -0.00002 -0.00011 63 3PY 0.00000 -0.00003 0.00021 -0.00005 0.00001 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00001 -0.00015 -0.00011 -0.00025 -0.00027 66 2S -0.00005 0.00001 0.00259 0.00026 -0.00008 67 3PX -0.00001 0.00004 -0.00001 -0.00004 -0.00001 68 3PY 0.00000 0.00003 -0.00009 0.00008 0.00008 69 3PZ -0.00001 0.00003 -0.00016 0.00004 0.00001 70 8 H 1S 0.00001 -0.00015 -0.00011 -0.00025 -0.00027 71 2S -0.00005 0.00001 0.00259 0.00026 -0.00008 72 3PX -0.00001 0.00004 -0.00001 -0.00004 -0.00001 73 3PY 0.00000 0.00003 -0.00009 0.00008 0.00008 74 3PZ 0.00001 -0.00003 0.00016 -0.00004 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -7.19895 -7.19886 -0.85004 -0.74325 -0.62168 1 1 Cl 1S 0.00000 0.00000 0.06325 0.04769 -0.02723 2 2S -0.00002 0.00000 -0.28484 -0.21510 0.12341 3 2PX 0.88744 0.00000 0.02135 -0.00691 0.01084 4 2PY 0.44126 0.00000 -0.03996 0.00317 -0.04965 5 2PZ 0.00000 0.99111 0.00000 0.00000 0.00000 6 3S -0.00004 0.00000 0.56384 0.43771 -0.25724 7 3PX 0.02547 0.00000 -0.05028 0.01506 -0.02542 8 3PY 0.01247 0.00000 0.09442 -0.00496 0.11796 9 3PZ 0.00000 0.02823 0.00000 0.00000 0.00000 10 4S -0.00005 0.00000 0.19451 0.19502 -0.15394 11 4PX -0.00717 0.00000 -0.00159 0.00162 0.00052 12 4PY -0.00356 0.00000 0.00241 0.00123 0.01942 13 4PZ 0.00000 -0.00778 0.00000 0.00000 0.00000 14 5XX -0.00029 0.00000 -0.00652 -0.00749 -0.00324 15 5YY 0.00015 0.00000 0.01632 -0.00099 0.01997 16 5ZZ -0.00009 0.00000 -0.01551 -0.00569 -0.00171 17 5XY 0.00025 0.00000 -0.01903 -0.00027 -0.00682 18 5XZ 0.00000 -0.00017 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00032 0.00000 0.00000 0.00000 20 2 C 1S -0.00003 0.00000 -0.12072 0.08302 -0.13337 21 2S -0.00009 0.00000 0.22920 -0.16449 0.27228 22 2PX -0.00014 0.00000 0.01246 0.11679 0.10974 23 2PY 0.00008 0.00000 -0.06415 -0.06034 0.09396 24 2PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 25 3S 0.00056 0.00000 0.21089 -0.13462 0.29468 26 3PX -0.00048 0.00000 0.00694 0.02603 0.03762 27 3PY -0.00093 0.00000 -0.02508 -0.01524 0.02343 28 3PZ 0.00000 -0.00028 0.00000 0.00000 0.00000 29 4XX -0.00015 0.00000 -0.00138 -0.00717 -0.01454 30 4YY 0.00017 0.00000 0.00407 0.01252 -0.00614 31 4ZZ -0.00021 0.00000 -0.01006 0.00396 0.00161 32 4XY 0.00020 0.00000 -0.00739 -0.00676 0.00022 33 4XZ 0.00000 -0.00026 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00015 0.00000 0.00000 0.00000 35 3 H 1S -0.00002 -0.00003 0.06211 -0.05340 0.14353 36 2S 0.00084 0.00107 0.00645 -0.01546 0.05985 37 3PX 0.00008 0.00006 -0.00216 0.00318 -0.00252 38 3PY -0.00009 -0.00025 -0.00373 0.00149 -0.00387 39 3PZ -0.00010 -0.00004 -0.00563 0.00415 -0.00939 40 4 H 1S -0.00002 0.00003 0.06211 -0.05340 0.14353 41 2S 0.00084 -0.00107 0.00645 -0.01546 0.05985 42 3PX 0.00008 -0.00006 -0.00216 0.00318 -0.00252 43 3PY -0.00009 0.00025 -0.00373 0.00149 -0.00387 44 3PZ 0.00010 -0.00004 0.00563 -0.00415 0.00939 45 5 C 1S 0.00004 0.00000 -0.06283 0.15326 0.10840 46 2S 0.00028 0.00000 0.11907 -0.29710 -0.21554 47 2PX 0.00006 0.00000 0.04884 -0.03577 0.12478 48 2PY -0.00012 0.00000 -0.00248 -0.01788 0.02988 49 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3S -0.00056 0.00000 0.07836 -0.25243 -0.22322 51 3PX -0.00148 0.00000 0.00232 -0.00541 0.03227 52 3PY 0.00115 0.00000 0.00113 -0.00638 0.01228 53 3PZ 0.00000 -0.00033 0.00000 0.00000 0.00000 54 4XX -0.00007 0.00000 0.00448 0.00172 0.01641 55 4YY 0.00006 0.00000 -0.00444 0.00810 0.00131 56 4ZZ 0.00009 0.00000 -0.00495 0.00863 0.00054 57 4XY 0.00017 0.00000 0.00021 -0.00203 0.00320 58 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 59 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 60 6 H 1S -0.00010 0.00000 0.02907 -0.10219 -0.09577 61 2S -0.00077 0.00000 0.00553 -0.02773 -0.04230 62 3PX 0.00003 0.00000 0.00204 -0.00485 -0.00133 63 3PY 0.00003 0.00000 -0.00299 0.00872 0.00787 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00026 0.00015 0.03256 -0.09315 -0.10840 66 2S -0.00061 -0.00077 0.00482 -0.02453 -0.04533 67 3PX -0.00001 -0.00007 0.00174 -0.00327 -0.00113 68 3PY -0.00008 -0.00001 0.00157 -0.00488 -0.00410 69 3PZ -0.00006 -0.00004 0.00282 -0.00751 -0.00725 70 8 H 1S 0.00026 -0.00015 0.03256 -0.09315 -0.10840 71 2S -0.00061 0.00077 0.00482 -0.02453 -0.04533 72 3PX -0.00001 0.00007 0.00174 -0.00327 -0.00113 73 3PY -0.00008 0.00001 0.00157 -0.00488 -0.00410 74 3PZ 0.00006 -0.00004 -0.00282 0.00751 0.00725 11 12 13 14 15 O O O O O Eigenvalues -- -0.47624 -0.45031 -0.40973 -0.37770 -0.37036 1 1 Cl 1S 0.00000 0.01462 -0.00692 0.00000 -0.00655 2 2S 0.00000 -0.06758 0.03211 0.00000 0.03339 3 2PX 0.00000 -0.09445 -0.02627 0.00000 0.07716 4 2PY 0.00000 0.08332 -0.10310 0.00000 -0.15904 5 2PZ -0.05779 0.00000 0.00000 0.07053 0.00000 6 3S 0.00000 0.14116 -0.06731 0.00000 -0.05835 7 3PX 0.00000 0.23494 0.06533 0.00000 -0.19730 8 3PY 0.00000 -0.20811 0.25907 0.00000 0.40575 9 3PZ 0.14246 0.00000 0.00000 -0.17783 0.00000 10 4S 0.00000 0.13239 -0.07038 0.00000 -0.10750 11 4PX 0.00000 0.08315 0.03691 0.00000 -0.06793 12 4PY 0.00000 -0.05313 0.09396 0.00000 0.15612 13 4PZ 0.05593 0.00000 0.00000 -0.08215 0.00000 14 5XX 0.00000 -0.01154 -0.01339 0.00000 0.00013 15 5YY 0.00000 -0.01162 0.02549 0.00000 0.02631 16 5ZZ 0.00000 0.00811 -0.00387 0.00000 -0.00782 17 5XY 0.00000 0.02435 0.00246 0.00000 -0.02241 18 5XZ -0.00947 0.00000 0.00000 0.00371 0.00000 19 5YZ 0.01874 0.00000 0.00000 -0.01534 0.00000 20 2 C 1S 0.00000 0.01725 0.01920 0.00000 0.00547 21 2S 0.00000 -0.03423 -0.04735 0.00000 -0.01666 22 2PX 0.00000 0.07095 0.38653 0.00000 0.02958 23 2PY 0.00000 0.27093 0.01095 0.00000 -0.25566 24 2PZ 0.37190 0.00000 0.00000 -0.23230 0.00000 25 3S 0.00000 -0.08442 -0.03628 0.00000 0.03858 26 3PX 0.00000 0.03022 0.18776 0.00000 0.01668 27 3PY 0.00000 0.14008 -0.00557 0.00000 -0.13112 28 3PZ 0.16925 0.00000 0.00000 -0.11516 0.00000 29 4XX 0.00000 0.00006 -0.00655 0.00000 0.00416 30 4YY 0.00000 -0.01015 0.00691 0.00000 0.01488 31 4ZZ 0.00000 0.00970 0.00947 0.00000 -0.01149 32 4XY 0.00000 -0.00250 -0.00419 0.00000 -0.02255 33 4XZ 0.00561 0.00000 0.00000 -0.02131 0.00000 34 4YZ 0.00828 0.00000 0.00000 -0.00888 0.00000 35 3 H 1S 0.17340 0.07386 0.06534 -0.13612 -0.08983 36 2S 0.11912 0.05971 0.05559 -0.12351 -0.09059 37 3PX -0.00395 -0.00075 0.00576 0.00070 0.00167 38 3PY -0.00489 0.00243 -0.00150 0.00334 -0.00269 39 3PZ -0.00188 -0.00337 -0.00266 0.00108 0.00384 40 4 H 1S -0.17340 0.07386 0.06534 0.13612 -0.08983 41 2S -0.11912 0.05971 0.05559 0.12351 -0.09059 42 3PX 0.00395 -0.00075 0.00576 -0.00070 0.00167 43 3PY 0.00489 0.00243 -0.00150 -0.00334 -0.00269 44 3PZ -0.00188 0.00337 0.00266 0.00108 -0.00384 45 5 C 1S 0.00000 -0.00300 0.00138 0.00000 0.00115 46 2S 0.00000 0.00443 -0.00788 0.00000 -0.00170 47 2PX 0.00000 -0.12529 -0.35526 0.00000 -0.03428 48 2PY 0.00000 0.30182 -0.13705 0.00000 0.29738 49 2PZ 0.25252 0.00000 0.00000 0.37178 0.00000 50 3S 0.00000 0.01559 0.01122 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1 1 Cl 1S 1.99865 2 2S 1.98788 3 2PX 1.99163 4 2PY 1.98933 5 2PZ 1.99251 6 3S 1.46132 7 3PX 1.24791 8 3PY 1.03108 9 3PZ 1.31794 10 4S 0.54109 11 4PX 0.57583 12 4PY 0.33093 13 4PZ 0.66112 14 5XX -0.01672 15 5YY 0.00365 16 5ZZ -0.02179 17 5XY 0.00882 18 5XZ 0.00064 19 5YZ 0.00346 20 2 C 1S 1.99212 21 2S 0.69431 22 2PX 0.69888 23 2PY 0.56801 24 2PZ 0.75751 25 3S 0.66624 26 3PX 0.26178 27 3PY 0.27412 28 3PZ 0.35109 29 4XX -0.00326 30 4YY -0.00443 31 4ZZ -0.00892 32 4XY 0.00992 33 4XZ 0.00732 34 4YZ 0.00996 35 3 H 1S 0.53218 36 2S 0.30030 37 3PX 0.00277 38 3PY 0.00301 39 3PZ 0.00592 40 4 H 1S 0.53218 41 2S 0.30030 42 3PX 0.00277 43 3PY 0.00301 44 3PZ 0.00592 45 5 C 1S 1.99192 46 2S 0.68713 47 2PX 0.67681 48 2PY 0.71839 49 2PZ 0.72476 50 3S 0.61043 51 3PX 0.23098 52 3PY 0.33244 53 3PZ 0.34641 54 4XX -0.00618 55 4YY -0.00991 56 4ZZ -0.00934 57 4XY 0.00564 58 4XZ 0.00540 59 4YZ 0.00638 60 6 H 1S 0.52751 61 2S 0.34428 62 3PX 0.00320 63 3PY 0.00637 64 3PZ 0.00238 65 7 H 1S 0.52792 66 2S 0.32861 67 3PX 0.00261 68 3PY 0.00361 69 3PZ 0.00562 70 8 H 1S 0.52792 71 2S 0.32861 72 3PX 0.00261 73 3PY 0.00361 74 3PZ 0.00562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.024946 0.232985 -0.048389 -0.048389 -0.060881 0.004945 2 C 0.232985 5.018972 0.385863 0.385863 0.350151 -0.026703 3 H -0.048389 0.385863 0.580810 -0.035668 -0.036289 -0.002096 4 H -0.048389 0.385863 -0.035668 0.580810 -0.036289 -0.002096 5 C -0.060881 0.350151 -0.036289 -0.036289 4.940633 0.368392 6 H 0.004945 -0.026703 -0.002096 -0.002096 0.368392 0.598611 7 H 0.000030 -0.036246 0.004904 -0.004962 0.392767 -0.028651 8 H 0.000030 -0.036246 -0.004962 0.004904 0.392767 -0.028651 7 8 1 Cl 0.000030 0.000030 2 C -0.036246 -0.036246 3 H 0.004904 -0.004962 4 H -0.004962 0.004904 5 C 0.392767 0.392767 6 H -0.028651 -0.028651 7 H 0.570315 -0.029789 8 H -0.029789 0.570315 Mulliken charges: 1 1 Cl -0.105277 2 C -0.274639 3 H 0.155828 4 H 0.155828 5 C -0.311251 6 H 0.116248 7 H 0.131631 8 H 0.131631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.105277 2 C 0.037016 5 C 0.068261 Electronic spatial extent (au): = 285.7958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2041 Y= 1.9224 Z= 0.0000 Tot= 2.2684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6399 YY= -25.5771 ZZ= -26.0773 XY= 0.3646 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5418 YY= 0.5210 ZZ= 0.0208 XY= 0.3646 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6265 YYY= -1.4496 ZZZ= 0.0000 XYY= 1.5865 XXY= -0.3691 XXZ= 0.0000 XZZ= 0.3387 YZZ= 0.3720 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -201.8042 YYYY= -133.6825 ZZZZ= -40.7433 XXXY= 46.5188 XXXZ= 0.0000 YYYX= 42.9751 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.2440 XXZZ= -39.4209 YYZZ= -29.8180 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.6630 N-N= 1.019510204574D+02 E-N=-1.480597830175D+03 KE= 5.372062063935D+02 Symmetry A' KE= 4.874651755686D+02 Symmetry A" KE= 4.974103082493D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.528213 136.907069 2 O -10.249452 15.887121 3 O -10.195216 15.882698 4 O -9.444772 21.547735 5 O -7.208629 20.535737 6 O -7.198947 20.553975 7 O -7.198859 20.554792 8 O -0.850042 2.301777 9 O -0.743248 1.972136 10 O -0.621684 1.568046 11 O -0.476239 0.967272 12 O -0.450307 1.298746 13 O -0.409732 1.379889 14 O -0.377702 1.119856 15 O -0.370356 1.616995 16 O -0.292920 2.280664 17 O -0.291408 2.228596 18 V 0.027332 2.116640 19 V 0.096718 1.026818 20 V 0.134978 0.896614 21 V 0.139357 1.125652 22 V 0.162175 0.895726 23 V 0.175145 0.908335 24 V 0.208940 1.386241 25 V 0.398211 2.225060 26 V 0.439980 2.367238 27 V 0.465030 2.535302 28 V 0.466467 2.656732 29 V 0.494389 1.769239 30 V 0.528489 1.700565 31 V 0.571650 2.126672 32 V 0.603678 1.980559 33 V 0.621652 2.106386 34 V 0.666257 2.562707 35 V 0.828959 2.448835 36 V 0.845879 2.532607 37 V 0.852884 2.445510 38 V 0.860454 2.383187 39 V 0.890942 2.610998 40 V 0.905064 2.592612 41 V 0.926000 2.618219 42 V 0.965822 2.545406 43 V 0.995752 2.429860 44 V 1.009013 2.608013 45 V 1.167696 2.431796 46 V 1.350018 2.454988 47 V 1.406617 2.534599 48 V 1.466339 2.469030 49 V 1.652073 2.638660 50 V 1.768028 2.875999 51 V 1.857833 3.262516 52 V 2.032691 3.464482 53 V 2.032728 2.860126 54 V 2.037223 3.153895 55 V 2.072992 3.202638 56 V 2.074351 3.215064 57 V 2.206746 3.071225 58 V 2.326669 3.253847 59 V 2.332582 3.531830 60 V 2.419430 3.462292 61 V 2.552385 3.526463 62 V 2.616815 3.686823 63 V 2.703100 3.790505 64 V 2.778206 3.789794 65 V 2.848743 3.909317 66 V 2.870870 3.922672 67 V 3.169740 4.882328 68 V 3.245280 5.008114 69 V 3.372917 4.987558 70 V 3.434683 5.115140 71 V 3.496280 5.170393 72 V 4.203121 12.509563 73 V 4.337247 12.302090 74 V 4.535261 10.152998 Total kinetic energy from orbitals= 5.372062063935D+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: CH3CH2Cl Storage needed: 16844 in NPA, 22209 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.30502 2 Cl 1 S Cor( 2S) 1.99985 -10.39789 3 Cl 1 S Val( 3S) 1.86618 -0.95783 4 Cl 1 S Ryd( 4S) 0.00279 0.54587 5 Cl 1 S Ryd( 5S) 0.00000 4.23714 6 Cl 1 px Cor( 2p) 1.99998 -7.19636 7 Cl 1 px Val( 3p) 1.83481 -0.29423 8 Cl 1 px Ryd( 4p) 0.00185 0.51398 9 Cl 1 py Cor( 2p) 1.99995 -7.20125 10 Cl 1 py Val( 3p) 1.40163 -0.26685 11 Cl 1 py Ryd( 4p) 0.00316 0.46575 12 Cl 1 pz Cor( 2p) 1.99999 -7.19468 13 Cl 1 pz Val( 3p) 1.98198 -0.30325 14 Cl 1 pz Ryd( 4p) 0.00154 0.49321 15 Cl 1 dxy Ryd( 3d) 0.00282 1.05565 16 Cl 1 dxz Ryd( 3d) 0.00022 0.91277 17 Cl 1 dyz Ryd( 3d) 0.00114 0.95796 18 Cl 1 dx2y2 Ryd( 3d) 0.00208 1.00774 19 Cl 1 dz2 Ryd( 3d) 0.00119 0.96010 20 C 2 S Cor( 1S) 1.99922 -10.13542 21 C 2 S Val( 2S) 1.11692 -0.32517 22 C 2 S Ryd( 3S) 0.00072 1.18160 23 C 2 S Ryd( 4S) 0.00004 4.25354 24 C 2 px Val( 2p) 1.06169 -0.12320 25 C 2 px Ryd( 3p) 0.00306 0.56045 26 C 2 py Val( 2p) 0.96173 -0.15308 27 C 2 py Ryd( 3p) 0.00160 0.61787 28 C 2 pz Val( 2p) 1.27510 -0.11845 29 C 2 pz Ryd( 3p) 0.00210 0.66907 30 C 2 dxy Ryd( 3d) 0.00137 2.00735 31 C 2 dxz Ryd( 3d) 0.00076 2.11604 32 C 2 dyz Ryd( 3d) 0.00107 2.29673 33 C 2 dx2y2 Ryd( 3d) 0.00108 2.11721 34 C 2 dz2 Ryd( 3d) 0.00090 2.23574 35 H 3 S Val( 1S) 0.74727 0.08143 36 H 3 S Ryd( 2S) 0.00181 0.60326 37 H 3 px Ryd( 2p) 0.00013 2.36724 38 H 3 py Ryd( 2p) 0.00012 2.43872 39 H 3 pz Ryd( 2p) 0.00030 2.76168 40 H 4 S Val( 1S) 0.74727 0.08143 41 H 4 S Ryd( 2S) 0.00181 0.60326 42 H 4 px Ryd( 2p) 0.00013 2.36724 43 H 4 py Ryd( 2p) 0.00012 2.43872 44 H 4 pz Ryd( 2p) 0.00030 2.76168 45 C 5 S Cor( 1S) 1.99942 -10.06452 46 C 5 S Val( 2S) 1.11421 -0.27996 47 C 5 S Ryd( 3S) 0.00061 1.20461 48 C 5 S Ryd( 4S) 0.00002 4.31979 49 C 5 px Val( 2p) 1.07378 -0.09248 50 C 5 px Ryd( 3p) 0.00121 0.52663 51 C 5 py Val( 2p) 1.24994 -0.09600 52 C 5 py Ryd( 3p) 0.00179 0.61941 53 C 5 pz Val( 2p) 1.26202 -0.09537 54 C 5 pz Ryd( 3p) 0.00167 0.61293 55 C 5 dxy Ryd( 3d) 0.00043 2.20898 56 C 5 dxz Ryd( 3d) 0.00039 2.14935 57 C 5 dyz Ryd( 3d) 0.00061 2.38521 58 C 5 dx2y2 Ryd( 3d) 0.00064 2.30486 59 C 5 dz2 Ryd( 3d) 0.00062 2.35663 60 H 6 S Val( 1S) 0.75512 0.06958 61 H 6 S Ryd( 2S) 0.00096 0.63851 62 H 6 px Ryd( 2p) 0.00015 2.39461 63 H 6 py Ryd( 2p) 0.00030 2.87139 64 H 6 pz Ryd( 2p) 0.00008 2.31225 65 H 7 S Val( 1S) 0.75239 0.08314 66 H 7 S Ryd( 2S) 0.00123 0.64023 67 H 7 px Ryd( 2p) 0.00010 2.35403 68 H 7 py Ryd( 2p) 0.00014 2.48452 69 H 7 pz Ryd( 2p) 0.00025 2.76709 70 H 8 S Val( 1S) 0.75239 0.08314 71 H 8 S Ryd( 2S) 0.00123 0.64023 72 H 8 px Ryd( 2p) 0.00010 2.35403 73 H 8 py Ryd( 2p) 0.00014 2.48452 74 H 8 pz Ryd( 2p) 0.00025 2.76709 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.10117 9.99978 7.08459 0.01680 17.10117 C 2 -0.42736 1.99922 4.41545 0.01270 6.42736 H 3 0.25037 0.00000 0.74727 0.00236 0.74963 H 4 0.25037 0.00000 0.74727 0.00236 0.74963 C 5 -0.70737 1.99942 4.69995 0.00799 6.70737 H 6 0.24339 0.00000 0.75512 0.00148 0.75661 H 7 0.24589 0.00000 0.75239 0.00172 0.75411 H 8 0.24589 0.00000 0.75239 0.00172 0.75411 ======================================================================= * Total * 0.00000 13.99842 19.95444 0.04714 34.00000 Natural Population -------------------------------------------------------- Core 13.99842 ( 99.9887% of 14) Valence 19.95444 ( 99.7722% of 20) Natural Minimal Basis 33.95286 ( 99.8613% of 34) Natural Rydberg Basis 0.04714 ( 0.1387% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.87)3p( 5.22)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.12)2p( 3.30)3p( 0.01)3d( 0.01) H 3 1S( 0.75) H 4 1S( 0.75) C 5 [core]2S( 1.11)2p( 3.59) H 6 1S( 0.76) H 7 1S( 0.75) H 8 1S( 0.75) 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 33.88114 0.11886 7 7 0 3 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99841 ( 99.989% of 14) Valence Lewis 19.88272 ( 99.414% of 20) ================== ============================ Total Lewis 33.88114 ( 99.650% of 34) ----------------------------------------------------- Valence non-Lewis 0.09315 ( 0.274% of 34) Rydberg non-Lewis 0.02571 ( 0.076% of 34) ================== ============================ Total non-Lewis 0.11886 ( 0.350% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99257) BD ( 1)Cl 1 - C 2 ( 56.66%) 0.7527*Cl 1 s( 15.36%)p 5.48( 84.23%)d 0.03( 0.41%) 0.0000 0.0001 0.3892 -0.0465 0.0002 0.0000 -0.4069 0.0224 0.0001 0.8209 -0.0481 0.0000 0.0000 0.0000 -0.0446 0.0000 0.0000 -0.0327 -0.0319 ( 43.34%) 0.6584* C 2 s( 17.04%)p 4.86( 82.78%)d 0.01( 0.18%) 0.0002 0.4127 0.0082 -0.0050 0.3945 0.0113 -0.8197 0.0073 0.0000 0.0000 -0.0296 0.0000 0.0000 -0.0216 -0.0215 2. (1.98957) BD ( 1) C 2 - H 3 ( 62.95%) 0.7934* C 2 s( 26.11%)p 2.83( 73.83%)d 0.00( 0.06%) 0.0000 0.5110 0.0044 0.0012 0.2872 0.0076 0.3951 0.0015 0.7068 -0.0078 0.0065 0.0122 0.0146 -0.0011 0.0124 ( 37.05%) 0.6087* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 -0.0077 -0.0106 -0.0180 3. (1.98957) BD ( 1) C 2 - H 4 ( 62.95%) 0.7934* C 2 s( 26.11%)p 2.83( 73.83%)d 0.00( 0.06%) 0.0000 0.5110 0.0044 0.0012 0.2872 0.0076 0.3951 0.0015 -0.7068 0.0078 0.0065 -0.0122 -0.0146 -0.0011 0.0124 ( 37.05%) 0.6087* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 -0.0077 -0.0106 0.0180 4. (1.99619) BD ( 1) C 2 - C 5 ( 51.02%) 0.7142* C 2 s( 30.77%)p 2.25( 69.19%)d 0.00( 0.04%) 0.0002 0.5544 -0.0159 0.0009 -0.8233 -0.0132 -0.1178 0.0035 0.0000 0.0000 0.0054 0.0000 0.0000 0.0162 -0.0105 ( 48.98%) 0.6999* C 5 s( 27.51%)p 2.63( 72.44%)d 0.00( 0.05%) 0.0002 0.5243 -0.0167 0.0015 0.8487 0.0158 0.0622 0.0012 0.0000 0.0000 0.0029 0.0000 0.0000 0.0182 -0.0108 5. (1.97741) BD ( 1) C 5 - H 6 ( 62.04%) 0.7877* C 5 s( 23.80%)p 3.20( 76.15%)d 0.00( 0.05%) -0.0001 0.4878 0.0041 -0.0005 -0.3591 -0.0114 0.7952 -0.0097 0.0000 0.0000 -0.0126 0.0000 0.0000 -0.0147 -0.0117 ( 37.96%) 0.6161* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 0.0103 -0.0188 0.0000 6. (1.98998) BD ( 1) C 5 - H 7 ( 62.41%) 0.7900* C 5 s( 24.36%)p 3.10( 75.59%)d 0.00( 0.05%) 0.0000 0.4935 0.0044 -0.0004 -0.2731 -0.0121 -0.4260 0.0026 -0.7068 0.0097 0.0048 0.0091 0.0153 -0.0025 0.0114 ( 37.59%) 0.6131* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0071 0.0109 0.0168 7. (1.98998) BD ( 1) C 5 - H 8 ( 62.41%) 0.7900* C 5 s( 24.36%)p 3.10( 75.59%)d 0.00( 0.05%) 0.0000 0.4935 0.0044 -0.0004 -0.2731 -0.0121 -0.4260 0.0026 0.7068 -0.0097 0.0048 -0.0091 -0.0153 -0.0025 0.0114 ( 37.59%) 0.6131* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0071 0.0109 -0.0168 8. (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 9. (1.99985) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (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 13. (1.99921) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99670) LP ( 1)Cl 1 s( 84.54%)p 0.18( 15.46%)d 0.00( 0.01%) 0.0000 -0.0001 0.9194 0.0111 -0.0001 0.0000 0.1212 -0.0062 -0.0001 -0.3739 0.0100 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0046 0.0037 16. (1.98283) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0165 0.0000 -0.0063 0.0108 0.0000 0.0000 17. (1.97791) LP ( 3)Cl 1 s( 0.28%)p99.99( 99.70%)d 0.06( 0.02%) 0.0000 -0.0001 0.0529 -0.0016 -0.0004 0.0000 0.9043 0.0136 0.0000 0.4232 0.0066 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0097 0.0000 18. (0.00202) RY*( 1)Cl 1 s( 0.00%)p 1.00( 49.30%)d 1.03( 50.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.7022 0.0000 0.2423 -0.6695 0.0000 0.0000 19. (0.00192) RY*( 2)Cl 1 s( 1.20%)p40.92( 49.16%)d41.32( 49.64%) 0.0000 0.0000 0.0026 0.1095 0.0051 0.0000 -0.0048 -0.6683 0.0000 0.0134 -0.2117 0.0000 0.0000 0.0000 0.4382 0.0000 0.0000 -0.5465 0.0751 20. (0.00062) RY*( 3)Cl 1 s( 29.39%)p 1.80( 52.85%)d 0.60( 17.76%) 0.0000 0.0000 0.0187 0.5394 0.0502 0.0000 -0.0379 -0.2228 0.0000 0.0802 0.6863 0.0000 0.0000 0.0000 0.1872 0.0000 0.0000 0.2992 0.2303 21. (0.00004) RY*( 4)Cl 1 s( 0.85%)p20.75( 17.61%)d96.07( 81.54%) 22. (0.00002) RY*( 5)Cl 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 23. (0.00000) RY*( 6)Cl 1 s( 99.00%)p 0.01( 0.56%)d 0.00( 0.44%) 24. (0.00000) RY*( 7)Cl 1 s( 51.43%)p 0.58( 29.87%)d 0.36( 18.71%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 50.68%)d 0.97( 49.32%) 26. (0.00000) RY*( 9)Cl 1 s( 0.87%)p58.17( 50.40%)d56.24( 48.73%) 27. (0.00000) RY*(10)Cl 1 s( 17.09%)p 0.01( 0.16%)d 4.84( 82.75%) 28. (0.00333) RY*( 1) C 2 s( 0.30%)p99.99( 85.39%)d48.46( 14.32%) 0.0000 -0.0025 0.0536 0.0083 -0.0222 0.8922 -0.0034 -0.2394 0.0000 0.0000 0.2391 0.0000 0.0000 -0.2902 0.0417 29. (0.00248) RY*( 2) C 2 s( 0.00%)p 1.00( 77.73%)d 0.29( 22.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.8816 0.0000 -0.3679 0.2956 0.0000 0.0000 30. (0.00178) RY*( 3) C 2 s( 12.36%)p 6.41( 79.22%)d 0.68( 8.42%) 0.0000 -0.0069 0.3514 -0.0050 -0.0176 0.1620 0.0141 0.8749 0.0000 0.0000 -0.1169 0.0000 0.0000 -0.2610 -0.0493 31. (0.00064) RY*( 4) C 2 s( 16.44%)p 0.51( 8.41%)d 4.57( 75.15%) 0.0000 0.0045 0.3902 0.1100 0.0049 -0.2883 -0.0301 -0.0050 0.0000 0.0000 0.8256 0.0000 0.0000 -0.0912 0.2482 32. (0.00046) RY*( 5) C 2 s( 0.00%)p 1.00( 2.64%)d36.91( 97.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0269 -0.1602 0.0000 0.3551 0.9206 0.0000 0.0000 33. (0.00009) RY*( 6) C 2 s( 17.09%)p 1.12( 19.09%)d 3.73( 63.82%) 34. (0.00004) RY*( 7) C 2 s( 57.22%)p 0.11( 6.25%)d 0.64( 36.53%) 35. (0.00000) RY*( 8) C 2 s( 95.21%)p 0.02( 1.83%)d 0.03( 2.96%) 36. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 19.70%)d 4.08( 80.30%) 37. (0.00000) RY*(10) C 2 s( 1.35%)p 0.08( 0.10%)d72.80( 98.54%) 38. (0.00184) RY*( 1) H 3 s( 99.36%)p 0.01( 0.64%) -0.0034 0.9968 0.0103 -0.0406 0.0683 39. (0.00009) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 40. (0.00005) RY*( 3) H 3 s( 0.59%)p99.99( 99.41%) 41. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 42. (0.00184) RY*( 1) H 4 s( 99.36%)p 0.01( 0.64%) -0.0034 0.9968 0.0103 -0.0406 -0.0683 43. (0.00009) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 44. (0.00005) RY*( 3) H 4 s( 0.59%)p99.99( 99.41%) 45. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 46. (0.00200) RY*( 1) C 5 s( 3.33%)p27.84( 92.62%)d 1.22( 4.06%) 0.0000 -0.0013 0.1824 0.0025 0.0087 -0.3444 0.0137 0.8985 0.0000 0.0000 0.1919 0.0000 0.0000 -0.0014 0.0611 47. (0.00169) RY*( 2) C 5 s( 0.00%)p 1.00( 87.61%)d 0.14( 12.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.9358 0.0000 0.3252 0.1346 0.0000 0.0000 48. (0.00036) RY*( 3) C 5 s( 31.23%)p 1.91( 59.56%)d 0.30( 9.21%) 0.0000 -0.0053 0.5583 -0.0227 0.0253 -0.6427 0.0042 -0.4265 0.0000 0.0000 0.2862 0.0000 0.0000 0.0601 0.0812 49. (0.00019) RY*( 4) C 5 s( 45.12%)p 0.94( 42.54%)d 0.27( 12.34%) 0.0000 0.0076 0.6409 0.2010 -0.0105 0.6492 0.0067 0.0615 0.0000 0.0000 0.2507 0.0000 0.0000 0.2404 0.0523 50. (0.00010) RY*( 5) C 5 s( 23.70%)p 0.04( 0.95%)d 3.18( 75.35%) 51. (0.00005) RY*( 6) C 5 s( 0.00%)p 1.00( 12.21%)d 7.19( 87.79%) 52. (0.00000) RY*( 7) C 5 s( 95.86%)p 0.02( 1.89%)d 0.02( 2.26%) 53. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 54. (0.00000) RY*( 9) C 5 s( 0.48%)p 5.03( 2.40%)d99.99( 97.12%) 55. (0.00000) RY*(10) C 5 s( 0.27%)p 0.75( 0.20%)d99.99( 99.54%) 56. (0.00097) RY*( 1) H 6 s( 99.29%)p 0.01( 0.71%) -0.0009 0.9964 0.0713 0.0453 0.0000 57. (0.00008) RY*( 2) H 6 s( 0.70%)p99.99( 99.30%) 58. (0.00008) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 59. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 60. (0.00124) RY*( 1) H 7 s( 99.12%)p 0.01( 0.88%) -0.0016 0.9956 0.0899 -0.0119 -0.0235 61. (0.00007) RY*( 2) H 7 s( 0.84%)p99.99( 99.16%) 62. (0.00007) RY*( 3) H 7 s( 0.03%)p99.99( 99.97%) 63. (0.00001) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 64. (0.00124) RY*( 1) H 8 s( 99.12%)p 0.01( 0.88%) -0.0016 0.9956 0.0899 -0.0119 0.0235 65. (0.00007) RY*( 2) H 8 s( 0.84%)p99.99( 99.16%) 66. (0.00007) RY*( 3) H 8 s( 0.03%)p99.99( 99.97%) 67. (0.00001) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 68. (0.02403) BD*( 1)Cl 1 - C 2 ( 43.34%) 0.6584*Cl 1 s( 15.36%)p 5.48( 84.23%)d 0.03( 0.41%) 0.0000 -0.0001 -0.3892 0.0465 -0.0002 0.0000 0.4069 -0.0224 -0.0001 -0.8209 0.0481 0.0000 0.0000 0.0000 0.0446 0.0000 0.0000 0.0327 0.0319 ( 56.66%) -0.7527* C 2 s( 17.04%)p 4.86( 82.78%)d 0.01( 0.18%) -0.0002 -0.4127 -0.0082 0.0050 -0.3945 -0.0113 0.8197 -0.0073 0.0000 0.0000 0.0296 0.0000 0.0000 0.0216 0.0215 69. (0.01679) BD*( 1) C 2 - H 3 ( 37.05%) 0.6087* C 2 s( 26.11%)p 2.83( 73.83%)d 0.00( 0.06%) 0.0000 -0.5110 -0.0044 -0.0012 -0.2872 -0.0076 -0.3951 -0.0015 -0.7068 0.0078 -0.0065 -0.0122 -0.0146 0.0011 -0.0124 ( 62.95%) -0.7934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 0.0077 0.0106 0.0180 70. (0.01679) BD*( 1) C 2 - H 4 ( 37.05%) 0.6087* C 2 s( 26.11%)p 2.83( 73.83%)d 0.00( 0.06%) 0.0000 -0.5110 -0.0044 -0.0012 -0.2872 -0.0076 -0.3951 -0.0015 0.7068 -0.0078 -0.0065 0.0122 0.0146 0.0011 -0.0124 ( 62.95%) -0.7934* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 0.0077 0.0106 -0.0180 71. (0.01273) BD*( 1) C 2 - C 5 ( 48.98%) 0.6999* C 2 s( 30.77%)p 2.25( 69.19%)d 0.00( 0.04%) -0.0002 -0.5544 0.0159 -0.0009 0.8233 0.0132 0.1178 -0.0035 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0162 0.0105 ( 51.02%) -0.7142* C 5 s( 27.51%)p 2.63( 72.44%)d 0.00( 0.05%) -0.0002 -0.5243 0.0167 -0.0015 -0.8487 -0.0158 -0.0622 -0.0012 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0182 0.0108 72. (0.00792) BD*( 1) C 5 - H 6 ( 37.96%) 0.6161* C 5 s( 23.80%)p 3.20( 76.15%)d 0.00( 0.05%) 0.0001 -0.4878 -0.0041 0.0005 0.3591 0.0114 -0.7952 0.0097 0.0000 0.0000 0.0126 0.0000 0.0000 0.0147 0.0117 ( 62.04%) -0.7877* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 -0.0103 0.0188 0.0000 73. (0.00745) BD*( 1) C 5 - H 7 ( 37.59%) 0.6131* C 5 s( 24.36%)p 3.10( 75.59%)d 0.00( 0.05%) 0.0000 -0.4935 -0.0044 0.0004 0.2731 0.0121 0.4260 -0.0026 0.7068 -0.0097 -0.0048 -0.0091 -0.0153 0.0025 -0.0114 ( 62.41%) -0.7900* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0071 -0.0109 -0.0168 74. (0.00745) BD*( 1) C 5 - H 8 ( 37.59%) 0.6131* C 5 s( 24.36%)p 3.10( 75.59%)d 0.00( 0.05%) 0.0000 -0.4935 -0.0044 0.0004 0.2731 0.0121 0.4260 -0.0026 -0.7068 0.0097 -0.0048 0.0091 0.0153 0.0025 -0.0114 ( 62.41%) -0.7900* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0071 -0.0109 0.0168 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 ======================================================================================== 2. BD ( 1) C 2 - H 3 35.6 55.0 35.3 53.4 1.0 -- -- -- 3. BD ( 1) C 2 - H 4 144.4 55.0 144.7 53.4 1.0 -- -- -- 4. BD ( 1) C 2 - C 5 90.0 185.3 90.0 187.8 2.5 90.0 4.2 1.1 16. LP ( 2)Cl 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 3)Cl 1 -- -- 90.0 25.1 -- -- -- -- 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 1. BD ( 1)Cl 1 - C 2 / 46. RY*( 1) C 5 0.84 1.35 0.030 1. BD ( 1)Cl 1 - C 2 / 72. BD*( 1) C 5 - H 6 1.97 1.08 0.041 2. BD ( 1) C 2 - H 3 / 18. RY*( 1)Cl 1 0.62 1.20 0.025 2. BD ( 1) C 2 - H 3 / 47. RY*( 2) C 5 0.63 1.37 0.026 2. BD ( 1) C 2 - H 3 / 68. BD*( 1)Cl 1 - C 2 0.68 0.64 0.019 2. BD ( 1) C 2 - H 3 / 73. BD*( 1) C 5 - H 7 2.67 0.99 0.046 3. BD ( 1) C 2 - H 4 / 18. RY*( 1)Cl 1 0.62 1.20 0.025 3. BD ( 1) C 2 - H 4 / 47. RY*( 2) C 5 0.63 1.37 0.026 3. BD ( 1) C 2 - H 4 / 68. BD*( 1)Cl 1 - C 2 0.68 0.64 0.019 3. BD ( 1) C 2 - H 4 / 74. BD*( 1) C 5 - H 8 2.67 0.99 0.046 4. BD ( 1) C 2 - C 5 / 19. RY*( 2)Cl 1 0.65 1.31 0.026 4. BD ( 1) C 2 - C 5 / 69. BD*( 1) C 2 - H 3 0.55 1.09 0.022 4. BD ( 1) C 2 - C 5 / 70. BD*( 1) C 2 - H 4 0.55 1.09 0.022 5. BD ( 1) C 5 - H 6 / 68. BD*( 1)Cl 1 - C 2 5.72 0.61 0.053 6. BD ( 1) C 5 - H 7 / 69. BD*( 1) C 2 - H 3 2.71 0.96 0.046 7. BD ( 1) C 5 - H 8 / 70. BD*( 1) C 2 - H 4 2.71 0.96 0.046 9. CR ( 2)Cl 1 / 28. RY*( 1) C 2 0.60 11.17 0.073 9. CR ( 2)Cl 1 / 30. RY*( 3) C 2 0.68 11.25 0.078 13. CR ( 1) C 2 / 48. RY*( 3) C 5 1.07 11.05 0.097 13. CR ( 1) C 2 / 68. BD*( 1)Cl 1 - C 2 1.99 10.24 0.128 14. CR ( 1) C 5 / 28. RY*( 1) C 2 1.37 10.83 0.109 15. LP ( 1)Cl 1 / 28. RY*( 1) C 2 0.63 1.66 0.029 15. LP ( 1)Cl 1 / 30. RY*( 3) C 2 1.21 1.75 0.041 16. LP ( 2)Cl 1 / 29. RY*( 2) C 2 0.84 1.22 0.029 16. LP ( 2)Cl 1 / 69. BD*( 1) C 2 - H 3 2.48 0.76 0.039 16. LP ( 2)Cl 1 / 70. BD*( 1) C 2 - H 4 2.48 0.76 0.039 17. LP ( 3)Cl 1 / 28. RY*( 1) C 2 0.67 1.07 0.024 17. LP ( 3)Cl 1 / 69. BD*( 1) C 2 - H 3 0.69 0.76 0.021 17. LP ( 3)Cl 1 / 70. BD*( 1) C 2 - H 4 0.69 0.76 0.021 17. LP ( 3)Cl 1 / 71. BD*( 1) C 2 - C 5 3.73 0.68 0.045 17. LP ( 3)Cl 1 / 72. BD*( 1) C 5 - H 6 0.90 0.75 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H5Cl) 1. BD ( 1)Cl 1 - C 2 1.99257 -0.63604 72(v),46(v) 2. BD ( 1) C 2 - H 3 1.98957 -0.53353 73(v),68(g),47(v),18(v) 3. BD ( 1) C 2 - H 4 1.98957 -0.53353 74(v),68(g),47(v),18(v) 4. BD ( 1) C 2 - C 5 1.99619 -0.63622 19(v),69(g),70(g) 5. BD ( 1) C 5 - H 6 1.97741 -0.50739 68(v) 6. BD ( 1) C 5 - H 7 1.98998 -0.50627 69(v) 7. BD ( 1) C 5 - H 8 1.98998 -0.50627 70(v) 8. CR ( 1)Cl 1 2.00000 -100.30502 9. CR ( 2)Cl 1 1.99985 -10.39821 30(v),28(v) 10. CR ( 3)Cl 1 1.99998 -7.19636 11. CR ( 4)Cl 1 1.99995 -7.20123 12. CR ( 5)Cl 1 1.99999 -7.19469 13. CR ( 1) C 2 1.99921 -10.13517 68(g),48(v) 14. CR ( 1) C 5 1.99942 -10.06445 28(v) 15. LP ( 1)Cl 1 1.99670 -0.89194 30(v),28(v) 16. LP ( 2)Cl 1 1.98283 -0.30339 69(v),70(v),29(v) 17. LP ( 3)Cl 1 1.97791 -0.30469 71(v),72(r),69(v),70(v) 28(v) 18. RY*( 1)Cl 1 0.00202 0.67092 19. RY*( 2)Cl 1 0.00192 0.67270 20. RY*( 3)Cl 1 0.00062 0.53164 21. RY*( 4)Cl 1 0.00004 1.08475 22. RY*( 5)Cl 1 0.00002 0.89487 23. RY*( 6)Cl 1 0.00000 4.21723 24. RY*( 7)Cl 1 0.00000 0.54762 25. RY*( 8)Cl 1 0.00000 0.79831 26. RY*( 9)Cl 1 0.00000 0.79417 27. RY*( 10)Cl 1 0.00000 0.92295 28. RY*( 1) C 2 0.00333 0.76716 29. RY*( 2) C 2 0.00248 0.91657 30. RY*( 3) C 2 0.00178 0.85361 31. RY*( 4) C 2 0.00064 1.80180 32. RY*( 5) C 2 0.00046 2.44405 33. RY*( 6) C 2 0.00009 1.79516 34. RY*( 7) C 2 0.00004 1.45720 35. RY*( 8) C 2 0.00000 4.08006 36. RY*( 9) C 2 0.00000 1.71504 37. RY*( 10) C 2 0.00000 2.20430 38. RY*( 1) H 3 0.00184 0.60453 39. RY*( 2) H 3 0.00009 2.30873 40. RY*( 3) H 3 0.00005 2.32362 41. RY*( 4) H 3 0.00001 2.92693 42. RY*( 1) H 4 0.00184 0.60453 43. RY*( 2) H 4 0.00009 2.30873 44. RY*( 3) H 4 0.00005 2.32362 45. RY*( 4) H 4 0.00001 2.92693 46. RY*( 1) C 5 0.00200 0.71086 47. RY*( 2) C 5 0.00169 0.83534 48. RY*( 3) C 5 0.00036 0.91737 49. RY*( 4) C 5 0.00019 1.22338 50. RY*( 5) C 5 0.00010 2.21980 51. RY*( 6) C 5 0.00005 2.18083 52. RY*( 7) C 5 0.00000 4.00141 53. RY*( 8) C 5 0.00000 2.12667 54. RY*( 9) C 5 0.00000 2.15194 55. RY*( 10) C 5 0.00000 2.29999 56. RY*( 1) H 6 0.00097 0.64676 57. RY*( 2) H 6 0.00008 2.26049 58. RY*( 3) H 6 0.00008 2.31225 59. RY*( 4) H 6 0.00001 2.99236 60. RY*( 1) H 7 0.00124 0.65483 61. RY*( 2) H 7 0.00007 2.27096 62. RY*( 3) H 7 0.00007 2.31546 63. RY*( 4) H 7 0.00001 2.99945 64. RY*( 1) H 8 0.00124 0.65483 65. RY*( 2) H 8 0.00007 2.27096 66. RY*( 3) H 8 0.00007 2.31546 67. RY*( 4) H 8 0.00001 2.99945 68. BD*( 1)Cl 1 - C 2 0.02403 0.10361 69. BD*( 1) C 2 - H 3 0.01679 0.45674 70. BD*( 1) C 2 - H 4 0.01679 0.45674 71. BD*( 1) C 2 - C 5 0.01273 0.37335 72. BD*( 1) C 5 - H 6 0.00792 0.44050 73. BD*( 1) C 5 - H 7 0.00745 0.45351 74. BD*( 1) C 5 - H 8 0.00745 0.45351 ------------------------------- Total Lewis 33.88114 ( 99.6504%) Valence non-Lewis 0.09315 ( 0.2740%) Rydberg non-Lewis 0.02571 ( 0.0756%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-145|FOpt|RB3LYP|6-31G(d,p)|C2H5Cl1|LO915|18 -Feb-2016|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine pop=(full,nbo)||CH3CH2Cl||0,1|Cl,1.1707499283,-0.1212343098,0. |C,-0.4729891398,0.6645716611,0.|H,-0.5014169279,1.298487967,0.8875631 109|H,-0.5014169279,1.298487967,-0.8875631109|C,-1.5868302394,-0.36622 10714,0.|H,-2.5548946416,0.1481371798,0.|H,-1.5362079558,-1.0033420668 ,-0.8866130608|H,-1.5362079558,-1.0033420668,0.8866130608||Version=EM6 4W-G09RevD.01|State=1-A'|HF=-539.4330363|RMSD=6.624e-009|RMSF=8.597e-0 05|Dipole=-0.8364055,0.3112803,0.|Quadrupole=-0.3715351,0.3560749,0.01 54602,-0.3117667,0.,0.|PG=CS [SG(C2H1Cl1),X(H4)]||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 19:08:13 2016.