Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\CH2ClCH2Cl Anti\wl4015_c2h4cl2_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- C2H4Cl2 frequencies and MOs --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.47785 0.58985 0. C -0.47785 -0.58985 0. H 1.10508 0.59786 0.89111 H 1.10508 0.59786 -0.89111 H -1.10508 -0.59786 0.89111 H -1.10508 -0.59786 -0.89111 Cl -0.47785 2.13266 0. Cl 0.47785 -2.13266 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477853 0.589849 0.000000 2 6 0 -0.477853 -0.589849 0.000000 3 1 0 1.105077 0.597857 0.891106 4 1 0 1.105077 0.597857 -0.891106 5 1 0 -1.105077 -0.597857 0.891106 6 1 0 -1.105077 -0.597857 -0.891106 7 17 0 -0.477853 2.132664 0.000000 8 17 0 0.477853 -2.132664 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518243 0.000000 3 H 1.089745 2.170342 0.000000 4 H 1.089745 2.170342 1.782212 0.000000 5 H 2.170342 1.089745 2.512869 3.080713 0.000000 6 H 2.170342 1.089745 3.080713 2.512869 1.782212 7 Cl 1.814842 2.722513 2.378102 2.378102 2.939936 8 Cl 2.722513 1.814842 2.939936 2.939936 2.378102 6 7 8 6 H 0.000000 7 Cl 2.939936 0.000000 8 Cl 2.378102 4.371086 0.000000 Stoichiometry C2H4Cl2 Framework group C2H[SGH(C2Cl2),X(H4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477853 0.589849 0.000000 2 6 0 -0.477853 -0.589849 0.000000 3 1 0 1.105077 0.597857 0.891106 4 1 0 1.105077 0.597857 -0.891106 5 1 0 -1.105077 -0.597857 0.891106 6 1 0 -1.105077 -0.597857 -0.891106 7 17 0 -0.477853 2.132664 0.000000 8 17 0 0.477853 -2.132664 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 29.0754024 1.4722095 1.4265818 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 14 symmetry adapted cartesian basis functions of BG symmetry. There are 14 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 14 symmetry adapted basis functions of BG symmetry. There are 14 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 88 basis functions, 188 primitive gaussians, 88 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 192.9052571310 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 7.20D-03 NBF= 30 14 14 30 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 30 14 14 30 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) Virtual (BU) (AG) (AG) (AU) (BU) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=9680398. 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) = -999.024203697 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 88 NOA= 25 NOB= 25 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=9639956. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.31D-14 8.33D-09 XBig12= 3.67D+01 3.39D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.31D-14 8.33D-09 XBig12= 2.57D+00 4.51D-01. 12 vectors produced by pass 2 Test12= 1.31D-14 8.33D-09 XBig12= 7.48D-02 6.55D-02. 12 vectors produced by pass 3 Test12= 1.31D-14 8.33D-09 XBig12= 1.25D-03 8.92D-03. 12 vectors produced by pass 4 Test12= 1.31D-14 8.33D-09 XBig12= 3.49D-06 3.81D-04. 12 vectors produced by pass 5 Test12= 1.31D-14 8.33D-09 XBig12= 9.59D-09 2.59D-05. 5 vectors produced by pass 6 Test12= 1.31D-14 8.33D-09 XBig12= 1.77D-11 8.38D-07. 3 vectors produced by pass 7 Test12= 1.31D-14 8.33D-09 XBig12= 2.49D-14 4.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 41.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.54845-101.54845 -10.26789 -10.26765 -9.46497 Alpha occ. eigenvalues -- -9.46497 -7.22900 -7.22900 -7.21914 -7.21913 Alpha occ. eigenvalues -- -7.21887 -7.21886 -0.88814 -0.84701 -0.73040 Alpha occ. eigenvalues -- -0.63622 -0.51046 -0.46017 -0.45035 -0.41947 Alpha occ. eigenvalues -- -0.39646 -0.32105 -0.31163 -0.30810 -0.30684 Alpha virt. eigenvalues -- -0.00637 0.02890 0.10657 0.11459 0.12122 Alpha virt. eigenvalues -- 0.15904 0.17657 0.37803 0.37843 0.40287 Alpha virt. eigenvalues -- 0.43398 0.44209 0.45522 0.46032 0.47561 Alpha virt. eigenvalues -- 0.48833 0.52756 0.58835 0.59240 0.59254 Alpha virt. eigenvalues -- 0.70234 0.81548 0.81622 0.83197 0.85920 Alpha virt. eigenvalues -- 0.85936 0.87739 0.88611 0.89493 0.89605 Alpha virt. eigenvalues -- 0.93275 0.97458 0.99745 1.05907 1.13996 Alpha virt. eigenvalues -- 1.21859 1.38943 1.42635 1.48643 1.62810 Alpha virt. eigenvalues -- 1.80799 1.85931 2.01822 2.06789 2.07063 Alpha virt. eigenvalues -- 2.12679 2.18095 2.23563 2.34621 2.42845 Alpha virt. eigenvalues -- 2.52727 2.59149 2.70190 2.76267 2.80350 Alpha virt. eigenvalues -- 3.17494 3.28131 3.35252 3.46927 4.14685 Alpha virt. eigenvalues -- 4.24216 4.32591 4.49800 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.54845-101.54845 -10.26789 -10.26765 -9.46497 1 1 C 1S -0.00001 -0.00001 0.70210 0.70228 -0.00005 2 2S 0.00002 0.00000 0.03490 0.03526 0.00024 3 2PX -0.00002 -0.00002 -0.00020 -0.00036 0.00008 4 2PY 0.00006 0.00003 0.00037 0.00027 -0.00015 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00014 0.00019 -0.00903 -0.01562 0.00029 7 3PX 0.00003 -0.00006 0.00005 0.00200 0.00006 8 3PY 0.00001 -0.00007 -0.00120 0.00135 -0.00051 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 0.00000 -0.00647 -0.00607 -0.00028 11 4YY -0.00004 0.00001 -0.00665 -0.00620 -0.00036 12 4ZZ 0.00000 0.00001 -0.00625 -0.00602 -0.00009 13 4XY 0.00001 0.00002 -0.00005 0.00017 0.00029 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00001 0.70210 -0.70228 -0.00005 17 2S 0.00002 0.00000 0.03490 -0.03526 0.00024 18 2PX 0.00002 -0.00002 0.00020 -0.00036 -0.00008 19 2PY -0.00006 0.00003 -0.00037 0.00027 0.00015 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00014 -0.00019 -0.00903 0.01562 0.00029 22 3PX -0.00003 -0.00006 -0.00005 0.00200 -0.00006 23 3PY -0.00001 -0.00007 0.00120 0.00135 0.00051 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00000 -0.00647 0.00607 -0.00028 26 4YY -0.00004 -0.00001 -0.00665 0.00620 -0.00036 27 4ZZ 0.00000 -0.00001 -0.00625 0.00602 -0.00009 28 4XY 0.00001 -0.00002 -0.00005 -0.00017 0.00029 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00002 -0.00003 -0.00014 0.00005 -0.00020 32 2S -0.00010 -0.00001 0.00176 0.00173 0.00088 33 3PX 0.00002 0.00001 0.00001 0.00006 -0.00014 34 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00012 35 3PZ 0.00001 0.00000 0.00009 0.00014 -0.00006 36 4 H 1S -0.00002 -0.00003 -0.00014 0.00005 -0.00020 37 2S -0.00010 -0.00001 0.00176 0.00173 0.00088 38 3PX 0.00002 0.00001 0.00001 0.00006 -0.00014 39 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00012 40 3PZ -0.00001 0.00000 -0.00009 -0.00014 0.00006 41 5 H 1S -0.00002 0.00003 -0.00014 -0.00005 -0.00020 42 2S -0.00010 0.00001 0.00176 -0.00173 0.00088 43 3PX -0.00002 0.00001 -0.00001 0.00006 0.00014 44 3PY 0.00000 -0.00002 0.00002 0.00000 -0.00012 45 3PZ 0.00001 0.00000 0.00009 -0.00014 -0.00006 46 6 H 1S -0.00002 0.00003 -0.00014 -0.00005 -0.00020 47 2S -0.00010 0.00001 0.00176 -0.00173 0.00088 48 3PX -0.00002 0.00001 -0.00001 0.00006 0.00014 49 3PY 0.00000 -0.00002 0.00002 0.00000 -0.00012 50 3PZ -0.00001 0.00000 -0.00009 0.00014 0.00006 51 7 Cl 1S 0.70428 0.70428 -0.00001 -0.00001 -0.20128 52 2S 0.01072 0.01073 -0.00004 0.00000 0.72282 53 2PX 0.00002 0.00002 0.00000 -0.00001 0.00204 54 2PY -0.00003 -0.00003 0.00000 0.00002 -0.00339 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S -0.01487 -0.01486 0.00002 0.00006 0.05244 57 3PX -0.00002 -0.00001 0.00004 0.00011 0.00039 58 3PY 0.00004 0.00003 -0.00009 -0.00027 -0.00086 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4S 0.00113 0.00109 0.00208 0.00198 -0.00914 61 4PX 0.00000 0.00000 0.00068 0.00058 -0.00033 62 4PY -0.00003 0.00000 -0.00113 -0.00107 0.00109 63 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5XX 0.00534 0.00535 -0.00014 -0.00010 -0.01158 65 5YY 0.00534 0.00534 -0.00010 0.00000 -0.01141 66 5ZZ 0.00534 0.00535 -0.00015 -0.00001 -0.01173 67 5XY 0.00000 0.00001 0.00002 -0.00005 -0.00027 68 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 8 Cl 1S 0.70428 -0.70428 -0.00001 0.00001 -0.20128 71 2S 0.01072 -0.01073 -0.00004 0.00000 0.72282 72 2PX -0.00002 0.00002 0.00000 -0.00001 -0.00204 73 2PY 0.00003 -0.00003 0.00000 0.00002 0.00339 74 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 3S -0.01487 0.01486 0.00002 -0.00006 0.05244 76 3PX 0.00002 -0.00001 -0.00004 0.00011 -0.00039 77 3PY -0.00004 0.00003 0.00009 -0.00027 0.00086 78 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00113 -0.00109 0.00208 -0.00198 -0.00914 80 4PX 0.00000 0.00000 -0.00068 0.00058 0.00033 81 4PY 0.00003 0.00000 0.00113 -0.00107 -0.00109 82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5XX 0.00534 -0.00535 -0.00014 0.00010 -0.01158 84 5YY 0.00534 -0.00534 -0.00010 0.00000 -0.01141 85 5ZZ 0.00534 -0.00535 -0.00015 0.00001 -0.01173 86 5XY 0.00000 -0.00001 0.00002 0.00005 -0.00027 87 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (BU)--O (AG)--O Eigenvalues -- -9.46497 -7.22900 -7.22900 -7.21914 -7.21913 1 1 C 1S 0.00005 -0.00005 -0.00023 -0.00004 0.00000 2 2S 0.00085 -0.00111 -0.00217 -0.00023 0.00009 3 2PX 0.00023 -0.00023 -0.00024 -0.00005 0.00005 4 2PY -0.00041 0.00037 0.00035 -0.00005 -0.00020 5 2PZ 0.00000 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5XX 0.00000 0.00000 0.00000 0.00000 0.00000 84 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 85 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 87 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4PX 0.24895 62 4PY 0.00000 0.15164 63 4PZ 0.00000 0.00000 0.32831 64 5XX 0.00000 0.00000 0.00000 0.00160 65 5YY 0.00000 0.00000 0.00000 0.00003 0.00455 66 5ZZ 0.00000 0.00000 0.00000 0.00026 -0.00023 67 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 3S 0.00000 0.00005 0.00000 0.00000 0.00000 76 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 77 3PY 0.00001 0.00049 0.00000 0.00000 0.00000 78 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 79 4S -0.00012 0.00037 0.00000 0.00000 0.00000 80 4PX 0.00010 -0.00014 0.00000 0.00000 0.00000 81 4PY -0.00014 0.00384 0.00000 0.00000 0.00000 82 4PZ 0.00000 0.00000 0.00007 0.00000 0.00000 83 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 84 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 85 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 87 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 5ZZ 0.00155 67 5XY 0.00000 0.00348 68 5XZ 0.00000 0.00000 0.00049 69 5YZ 0.00000 0.00000 0.00000 0.00099 70 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16076 71 2S 0.00000 0.00000 0.00000 0.00000 -0.16513 72 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 3S 0.00000 0.00000 0.00000 0.00000 0.00055 76 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00000 0.00000 0.00000 0.00000 0.00233 80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 84 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 85 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 86 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 87 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2S 2.38937 72 2PX 0.00000 2.11233 73 2PY 0.00000 0.00000 2.08791 74 2PZ 0.00000 0.00000 0.00000 2.12851 75 3S -0.15140 0.00000 0.00000 0.00000 1.22421 76 3PX 0.00000 -0.10456 0.00000 0.00000 0.00000 77 3PY 0.00000 0.00000 -0.08388 0.00000 0.00000 78 3PZ 0.00000 0.00000 0.00000 -0.11830 0.00000 79 4S -0.07390 0.00000 0.00000 0.00000 0.43468 80 4PX 0.00000 -0.01452 0.00000 0.00000 0.00000 81 4PY 0.00000 0.00000 -0.01037 0.00000 0.00000 82 4PZ 0.00000 0.00000 0.00000 -0.01759 0.00000 83 5XX -0.00417 0.00000 0.00000 0.00000 -0.01104 84 5YY -0.00478 0.00000 0.00000 0.00000 -0.00462 85 5ZZ -0.00376 0.00000 0.00000 0.00000 -0.01517 86 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 87 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PX 0.96664 77 3PY 0.00000 0.80597 78 3PZ 0.00000 0.00000 1.07517 79 4S 0.00000 0.00000 0.00000 0.26925 80 4PX 0.29957 0.00000 0.00000 0.00000 0.24895 81 4PY 0.00000 0.20572 0.00000 0.00000 0.00000 82 4PZ 0.00000 0.00000 0.36917 0.00000 0.00000 83 5XX 0.00000 0.00000 0.00000 -0.00352 0.00000 84 5YY 0.00000 0.00000 0.00000 -0.00703 0.00000 85 5ZZ 0.00000 0.00000 0.00000 -0.00166 0.00000 86 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 87 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4PY 0.15164 82 4PZ 0.00000 0.32831 83 5XX 0.00000 0.00000 0.00160 84 5YY 0.00000 0.00000 0.00003 0.00455 85 5ZZ 0.00000 0.00000 0.00026 -0.00023 0.00155 86 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 87 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 86 5XY 0.00348 87 5XZ 0.00000 0.00049 88 5YZ 0.00000 0.00000 0.00099 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.69696 3 2PX 0.68355 4 2PY 0.57860 5 2PZ 0.76874 6 3S 0.66453 7 3PX 0.29029 8 3PY 0.22357 9 3PZ 0.36738 10 4XX -0.00865 11 4YY -0.00061 12 4ZZ -0.00833 13 4XY 0.01154 14 4XZ 0.01259 15 4YZ 0.00412 16 2 C 1S 1.99214 17 2S 0.69696 18 2PX 0.68355 19 2PY 0.57860 20 2PZ 0.76874 21 3S 0.66453 22 3PX 0.29029 23 3PY 0.22357 24 3PZ 0.36738 25 4XX -0.00865 26 4YY -0.00061 27 4ZZ -0.00833 28 4XY 0.01154 29 4XZ 0.01259 30 4YZ 0.00412 31 3 H 1S 0.52899 32 2S 0.28230 33 3PX 0.00394 34 3PY 0.00172 35 3PZ 0.00604 36 4 H 1S 0.52899 37 2S 0.28230 38 3PX 0.00394 39 3PY 0.00172 40 3PZ 0.00604 41 5 H 1S 0.52899 42 2S 0.28230 43 3PX 0.00394 44 3PY 0.00172 45 3PZ 0.00604 46 6 H 1S 0.52899 47 2S 0.28230 48 3PX 0.00394 49 3PY 0.00172 50 3PZ 0.00604 51 7 Cl 1S 1.99865 52 2S 1.98790 53 2PX 1.99138 54 2PY 1.98946 55 2PZ 1.99256 56 3S 1.46459 57 3PX 1.21631 58 3PY 1.05493 59 3PZ 1.32440 60 4S 0.53662 61 4PX 0.53159 62 4PY 0.35784 63 4PZ 0.65235 64 5XX -0.01504 65 5YY 0.00161 66 5ZZ -0.02198 67 5XY 0.01019 68 5XZ 0.00145 69 5YZ 0.00277 70 8 Cl 1S 1.99865 71 2S 1.98790 72 2PX 1.99138 73 2PY 1.98946 74 2PZ 1.99256 75 3S 1.46459 76 3PX 1.21631 77 3PY 1.05493 78 3PZ 1.32440 79 4S 0.53662 80 4PX 0.53159 81 4PY 0.35784 82 4PZ 0.65235 83 5XX -0.01504 84 5YY 0.00161 85 5ZZ -0.02198 86 5XY 0.01019 87 5XZ 0.00145 88 5YZ 0.00277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100840 0.316848 0.385916 0.385916 -0.037751 -0.037751 2 C 0.316848 5.100840 -0.037751 -0.037751 0.385916 0.385916 3 H 0.385916 -0.037751 0.550608 -0.032285 -0.005602 0.004891 4 H 0.385916 -0.037751 -0.032285 0.550608 0.004891 -0.005602 5 H -0.037751 0.385916 -0.005602 0.004891 0.550608 -0.032285 6 H -0.037751 0.385916 0.004891 -0.005602 -0.032285 0.550608 7 Cl 0.213921 -0.051507 -0.044465 -0.044465 0.001676 0.001676 8 Cl -0.051507 0.213921 0.001676 0.001676 -0.044465 -0.044465 7 8 1 C 0.213921 -0.051507 2 C -0.051507 0.213921 3 H -0.044465 0.001676 4 H -0.044465 0.001676 5 H 0.001676 -0.044465 6 H 0.001676 -0.044465 7 Cl 16.995406 0.005346 8 Cl 0.005346 16.995406 Mulliken charges: 1 1 C -0.276432 2 C -0.276432 3 H 0.177011 4 H 0.177011 5 H 0.177011 6 H 0.177011 7 Cl -0.077590 8 Cl -0.077590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077590 2 C 0.077590 7 Cl -0.077590 8 Cl -0.077590 APT charges: 1 1 C 0.379155 2 C 0.379155 3 H -0.011687 4 H -0.011687 5 H -0.011687 6 H -0.011687 7 Cl -0.355781 8 Cl -0.355781 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355781 2 C 0.355781 7 Cl -0.355781 8 Cl -0.355781 Electronic spatial extent (au): = 727.6874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0994 YY= -45.3628 ZZ= -37.4396 XY= 2.2059 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8679 YY= -5.3956 ZZ= 2.5277 XY= 2.2059 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.1468 YYYY= -764.9444 ZZZZ= -52.6892 XXXY= 64.0522 XXXZ= 0.0000 YYYX= 49.8168 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.2878 XXZZ= -24.9909 YYZZ= -139.8254 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.8686 N-N= 1.929052571310D+02 E-N=-2.754818295800D+03 KE= 9.954257064085D+02 Symmetry AG KE= 4.515783866452D+02 Symmetry BG KE= 4.787152818225D+01 Symmetry AU KE= 4.775247304217D+01 Symmetry BU KE= 4.482233185389D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.548453 136.907062 2 (BU)--O -101.548452 136.907080 3 (AG)--O -10.267886 15.883579 4 (BU)--O -10.267653 15.889285 5 (AG)--O -9.464975 21.547559 6 (BU)--O -9.464970 21.547951 7 (AG)--O -7.229001 20.534816 8 (BU)--O -7.228999 20.535516 9 (BU)--O -7.219138 20.553598 10 (AG)--O -7.219133 20.554257 11 (AU)--O -7.218867 20.554284 12 (BG)--O -7.218859 20.555634 13 (AG)--O -0.888143 2.146781 14 (BU)--O -0.847015 2.803754 15 (AG)--O -0.730398 2.478510 16 (BU)--O -0.636220 1.607178 17 (AU)--O -0.510458 0.982388 18 (BU)--O -0.460169 1.912269 19 (AG)--O -0.450349 1.352248 20 (BG)--O -0.419466 1.221441 21 (AG)--O -0.396456 2.076803 22 (BU)--O -0.321054 2.355027 23 (BG)--O -0.311634 2.158688 24 (AU)--O -0.308099 2.339565 25 (AG)--O -0.306839 2.307579 26 (BU)--V -0.006370 2.509322 27 (AG)--V 0.028896 1.816912 28 (AG)--V 0.106575 1.163491 29 (AU)--V 0.114589 0.892890 30 (BU)--V 0.121216 1.110609 31 (BG)--V 0.159042 0.972226 32 (BU)--V 0.176567 1.434949 33 (BU)--V 0.378034 2.096762 34 (AG)--V 0.378426 2.222335 35 (BU)--V 0.402866 2.526779 36 (AG)--V 0.433981 2.558017 37 (BG)--V 0.442086 2.716875 38 (AU)--V 0.455220 2.556562 39 (AG)--V 0.460320 2.181073 40 (BU)--V 0.475614 2.763191 41 (AG)--V 0.488327 2.378295 42 (AU)--V 0.527564 1.890644 43 (BG)--V 0.588348 2.077806 44 (BU)--V 0.592401 2.543975 45 (AG)--V 0.592542 2.087870 46 (BU)--V 0.702340 2.397660 47 (BG)--V 0.815475 2.501756 48 (AU)--V 0.816216 2.421409 49 (AG)--V 0.831966 2.494312 50 (AU)--V 0.859198 2.549958 51 (BU)--V 0.859355 2.597112 52 (AG)--V 0.877386 2.615177 53 (BG)--V 0.886110 2.587901 54 (BU)--V 0.894925 2.590735 55 (AU)--V 0.896052 2.582731 56 (BU)--V 0.932747 2.529192 57 (AG)--V 0.974580 2.629507 58 (AG)--V 0.997451 2.717460 59 (BU)--V 1.059065 2.979284 60 (BG)--V 1.139959 2.594657 61 (AG)--V 1.218592 2.439696 62 (BU)--V 1.389429 2.626157 63 (AU)--V 1.426354 2.586161 64 (BU)--V 1.486429 2.597519 65 (BG)--V 1.628097 2.648503 66 (AG)--V 1.807988 3.104850 67 (AG)--V 1.859309 3.396813 68 (AU)--V 2.018221 3.174946 69 (BG)--V 2.067891 3.251250 70 (BU)--V 2.070625 3.595403 71 (AG)--V 2.126789 3.547356 72 (AU)--V 2.180951 3.066889 73 (BG)--V 2.235627 3.172056 74 (BU)--V 2.346212 3.544143 75 (AU)--V 2.428454 3.472282 76 (AG)--V 2.527266 3.430292 77 (BU)--V 2.591487 3.960011 78 (BG)--V 2.701901 3.874591 79 (BU)--V 2.762674 3.785309 80 (AG)--V 2.803502 3.818183 81 (AG)--V 3.174944 4.975128 82 (BU)--V 3.281308 5.142262 83 (BG)--V 3.352521 5.004924 84 (AU)--V 3.469270 5.180831 85 (AG)--V 4.146854 12.029485 86 (BU)--V 4.242160 14.659363 87 (AG)--V 4.325907 12.879692 88 (BU)--V 4.498005 10.339013 Total kinetic energy from orbitals= 9.954257064085D+02 Exact polarizability: 35.673 -10.253 59.648 0.000 0.000 29.620 Approx polarizability: 51.187 -17.700 79.373 0.000 0.000 41.433 ******************************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: C2H4Cl2 frequencies and MOs Storage needed: 23704 in NPA, 31323 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99914 -10.15131 2 C 1 S Val( 2S) 1.12416 -0.34953 3 C 1 S Ryd( 3S) 0.00100 1.16160 4 C 1 S Ryd( 4S) 0.00005 4.23873 5 C 1 px Val( 2p) 1.10972 -0.15147 6 C 1 px Ryd( 3p) 0.00221 0.57886 7 C 1 py Val( 2p) 0.91242 -0.17372 8 C 1 py Ryd( 3p) 0.00405 0.58123 9 C 1 pz Val( 2p) 1.29329 -0.14080 10 C 1 pz Ryd( 3p) 0.00288 0.66673 11 C 1 dxy Ryd( 3d) 0.00159 2.12655 12 C 1 dxz Ryd( 3d) 0.00118 2.49034 13 C 1 dyz Ryd( 3d) 0.00054 1.89074 14 C 1 dx2y2 Ryd( 3d) 0.00089 1.94360 15 C 1 dz2 Ryd( 3d) 0.00098 2.23051 16 C 2 S Cor( 1S) 1.99914 -10.15131 17 C 2 S Val( 2S) 1.12416 -0.34953 18 C 2 S Ryd( 3S) 0.00100 1.16160 19 C 2 S Ryd( 4S) 0.00005 4.23873 20 C 2 px Val( 2p) 1.10972 -0.15147 21 C 2 px Ryd( 3p) 0.00221 0.57886 22 C 2 py Val( 2p) 0.91242 -0.17372 23 C 2 py Ryd( 3p) 0.00405 0.58123 24 C 2 pz Val( 2p) 1.29329 -0.14080 25 C 2 pz Ryd( 3p) 0.00288 0.66673 26 C 2 dxy Ryd( 3d) 0.00159 2.12655 27 C 2 dxz Ryd( 3d) 0.00118 2.49034 28 C 2 dyz Ryd( 3d) 0.00054 1.89074 29 C 2 dx2y2 Ryd( 3d) 0.00089 1.94360 30 C 2 dz2 Ryd( 3d) 0.00098 2.23051 31 H 3 S Val( 1S) 0.73307 0.07390 32 H 3 S Ryd( 2S) 0.00209 0.59258 33 H 3 px Ryd( 2p) 0.00017 2.51489 34 H 3 py Ryd( 2p) 0.00006 2.26941 35 H 3 pz Ryd( 2p) 0.00030 2.75489 36 H 4 S Val( 1S) 0.73307 0.07390 37 H 4 S Ryd( 2S) 0.00209 0.59258 38 H 4 px Ryd( 2p) 0.00017 2.51489 39 H 4 py Ryd( 2p) 0.00006 2.26941 40 H 4 pz Ryd( 2p) 0.00030 2.75489 41 H 5 S Val( 1S) 0.73307 0.07390 42 H 5 S Ryd( 2S) 0.00209 0.59258 43 H 5 px Ryd( 2p) 0.00017 2.51489 44 H 5 py Ryd( 2p) 0.00006 2.26941 45 H 5 pz Ryd( 2p) 0.00030 2.75489 46 H 6 S Val( 1S) 0.73307 0.07390 47 H 6 S Ryd( 2S) 0.00209 0.59258 48 H 6 px Ryd( 2p) 0.00017 2.51489 49 H 6 py Ryd( 2p) 0.00006 2.26941 50 H 6 pz Ryd( 2p) 0.00030 2.75489 51 Cl 7 S Cor( 1S) 2.00000 -100.28930 52 Cl 7 S Cor( 2S) 1.99984 -10.45229 53 Cl 7 S Val( 3S) 1.86472 -0.97700 54 Cl 7 S Ryd( 4S) 0.00291 0.53497 55 Cl 7 S Ryd( 5S) 0.00000 4.22191 56 Cl 7 px Cor( 2p) 1.99998 -7.21726 57 Cl 7 px Val( 3p) 1.76591 -0.30747 58 Cl 7 px Ryd( 4p) 0.00207 0.47010 59 Cl 7 py Cor( 2p) 1.99995 -7.22103 60 Cl 7 py Val( 3p) 1.44551 -0.28941 61 Cl 7 py Ryd( 4p) 0.00307 0.48110 62 Cl 7 pz Cor( 2p) 1.99999 -7.21476 63 Cl 7 pz Val( 3p) 1.98133 -0.32118 64 Cl 7 pz Ryd( 4p) 0.00157 0.47935 65 Cl 7 dxy Ryd( 3d) 0.00318 1.05473 66 Cl 7 dxz Ryd( 3d) 0.00047 0.89812 67 Cl 7 dyz Ryd( 3d) 0.00092 0.94442 68 Cl 7 dx2y2 Ryd( 3d) 0.00186 0.97868 69 Cl 7 dz2 Ryd( 3d) 0.00124 0.94547 70 Cl 8 S Cor( 1S) 2.00000 -100.28930 71 Cl 8 S Cor( 2S) 1.99984 -10.45229 72 Cl 8 S Val( 3S) 1.86472 -0.97700 73 Cl 8 S Ryd( 4S) 0.00291 0.53497 74 Cl 8 S Ryd( 5S) 0.00000 4.22191 75 Cl 8 px Cor( 2p) 1.99998 -7.21726 76 Cl 8 px Val( 3p) 1.76591 -0.30747 77 Cl 8 px Ryd( 4p) 0.00207 0.47010 78 Cl 8 py Cor( 2p) 1.99995 -7.22103 79 Cl 8 py Val( 3p) 1.44551 -0.28941 80 Cl 8 py Ryd( 4p) 0.00307 0.48110 81 Cl 8 pz Cor( 2p) 1.99999 -7.21476 82 Cl 8 pz Val( 3p) 1.98133 -0.32118 83 Cl 8 pz Ryd( 4p) 0.00157 0.47935 84 Cl 8 dxy Ryd( 3d) 0.00318 1.05473 85 Cl 8 dxz Ryd( 3d) 0.00047 0.89812 86 Cl 8 dyz Ryd( 3d) 0.00092 0.94442 87 Cl 8 dx2y2 Ryd( 3d) 0.00186 0.97868 88 Cl 8 dz2 Ryd( 3d) 0.00124 0.94547 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.45409 1.99914 4.43958 0.01537 6.45409 C 2 -0.45409 1.99914 4.43958 0.01537 6.45409 H 3 0.26431 0.00000 0.73307 0.00262 0.73569 H 4 0.26431 0.00000 0.73307 0.00262 0.73569 H 5 0.26431 0.00000 0.73307 0.00262 0.73569 H 6 0.26431 0.00000 0.73307 0.00262 0.73569 Cl 7 -0.07453 9.99977 7.05746 0.01730 17.07453 Cl 8 -0.07453 9.99977 7.05746 0.01730 17.07453 ======================================================================= * Total * 0.00000 23.99781 25.92637 0.07583 50.00000 Natural Population -------------------------------------------------------- Core 23.99781 ( 99.9909% of 24) Valence 25.92637 ( 99.7168% of 26) Natural Minimal Basis 49.92417 ( 99.8483% of 50) Natural Rydberg Basis 0.07583 ( 0.1517% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.32)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.12)2p( 3.32)3p( 0.01)3d( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) H 6 1S( 0.73) Cl 7 [core]3S( 1.86)3p( 5.19)3d( 0.01)4p( 0.01) Cl 8 [core]3S( 1.86)3p( 5.19)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.81781 0.18219 12 7 0 6 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 23.99781 ( 99.991% of 24) Valence Lewis 25.82000 ( 99.308% of 26) ================== ============================ Total Lewis 49.81781 ( 99.636% of 50) ----------------------------------------------------- Valence non-Lewis 0.14128 ( 0.283% of 50) Rydberg non-Lewis 0.04091 ( 0.082% of 50) ================== ============================ Total non-Lewis 0.18219 ( 0.364% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99505) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) 0.0002 0.5434 -0.0175 0.0015 -0.5472 -0.0069 -0.6358 -0.0135 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0020 -0.0115 ( 50.00%) 0.7071* C 2 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) 0.0002 0.5434 -0.0175 0.0015 0.5472 0.0069 0.6358 0.0135 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0020 -0.0115 2. (1.98959) BD ( 1) C 1 - H 3 ( 63.68%) 0.7980* C 1 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 0.5152 0.0044 0.0010 0.4834 0.0081 0.0237 0.0082 0.7068 -0.0102 0.0011 0.0180 0.0012 0.0051 0.0129 ( 36.32%) 0.6027* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0048 -0.0134 -0.0001 -0.0182 3. (1.98959) BD ( 1) C 1 - H 4 ( 63.68%) 0.7980* C 1 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 0.5152 0.0044 0.0010 0.4834 0.0081 0.0237 0.0082 -0.7068 0.0102 0.0011 -0.0180 -0.0012 0.0051 0.0129 ( 36.32%) 0.6027* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0048 -0.0134 -0.0001 0.0182 4. (1.98571) BD ( 1) C 1 -Cl 7 ( 44.04%) 0.6636* C 1 s( 17.38%)p 4.74( 82.44%)d 0.01( 0.18%) 0.0000 0.4168 0.0079 -0.0055 -0.4815 0.0151 0.7696 0.0083 0.0000 0.0000 -0.0334 0.0000 0.0000 -0.0140 -0.0221 ( 55.96%) 0.7481*Cl 7 s( 15.25%)p 5.53( 84.33%)d 0.03( 0.42%) 0.0000 0.0001 0.3877 -0.0465 0.0006 0.0000 0.4876 -0.0310 -0.0001 -0.7763 0.0436 0.0000 0.0000 0.0000 -0.0500 0.0000 0.0000 -0.0257 -0.0328 5. (1.98959) BD ( 1) C 2 - H 5 ( 63.68%) 0.7980* C 2 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 0.5152 0.0044 0.0010 -0.4834 -0.0081 -0.0237 -0.0082 0.7068 -0.0102 0.0011 -0.0180 -0.0012 0.0051 0.0129 ( 36.32%) 0.6027* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0048 0.0134 0.0001 -0.0182 6. (1.98959) BD ( 1) C 2 - H 6 ( 63.68%) 0.7980* C 2 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 0.5152 0.0044 0.0010 -0.4834 -0.0081 -0.0237 -0.0082 -0.7068 0.0102 0.0011 0.0180 0.0012 0.0051 0.0129 ( 36.32%) 0.6027* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0048 0.0134 0.0001 0.0182 7. (1.98571) BD ( 1) C 2 -Cl 8 ( 44.04%) 0.6636* C 2 s( 17.38%)p 4.74( 82.44%)d 0.01( 0.18%) 0.0000 -0.4168 -0.0079 0.0055 -0.4815 0.0151 0.7696 0.0083 0.0000 0.0000 0.0334 0.0000 0.0000 0.0140 0.0221 ( 55.96%) 0.7481*Cl 8 s( 15.25%)p 5.53( 84.33%)d 0.03( 0.42%) 0.0000 -0.0001 -0.3877 0.0465 -0.0006 0.0000 0.4876 -0.0310 -0.0001 -0.7763 0.0436 0.0000 0.0000 0.0000 0.0500 0.0000 0.0000 0.0257 0.0328 8. (1.99914) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99914) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Cl 7 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 11. (1.99984) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 3)Cl 7 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 13. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 5)Cl 7 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 15. (2.00000) CR ( 1)Cl 8 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 16. (1.99984) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 3)Cl 8 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 18. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 5)Cl 8 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 20. (1.99666) LP ( 1)Cl 7 s( 84.35%)p 0.19( 15.65%)d 0.00( 0.01%) 0.0000 -0.0001 0.9183 0.0109 -0.0001 -0.0001 -0.2759 0.0052 0.0001 0.2832 -0.0109 0.0000 0.0000 0.0000 0.0068 0.0000 0.0000 0.0020 0.0036 21. (1.98219) LP ( 2)Cl 7 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 0.0161 0.0000 0.0058 -0.0120 0.0000 0.0000 22. (1.96872) LP ( 3)Cl 7 s( 0.59%)p99.99( 99.39%)d 0.04( 0.02%) 0.0000 -0.0001 0.0765 -0.0034 -0.0004 0.0000 0.8265 0.0127 0.0000 0.5574 0.0087 0.0000 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0133 0.0004 23. (1.99666) LP ( 1)Cl 8 s( 84.35%)p 0.19( 15.65%)d 0.00( 0.01%) 0.0000 -0.0001 0.9183 0.0109 -0.0001 0.0001 0.2759 -0.0052 -0.0001 -0.2832 0.0109 0.0000 0.0000 0.0000 0.0068 0.0000 0.0000 0.0020 0.0036 24. (1.98219) LP ( 2)Cl 8 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 0.0161 0.0000 -0.0058 0.0120 0.0000 0.0000 25. (1.96872) LP ( 3)Cl 8 s( 0.59%)p99.99( 99.39%)d 0.04( 0.02%) 0.0000 -0.0001 0.0765 -0.0034 -0.0004 0.0000 -0.8265 -0.0127 0.0000 -0.5574 -0.0087 0.0000 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0133 0.0004 26. (0.00410) RY*( 1) C 1 s( 0.76%)p99.99( 89.73%)d12.46( 9.50%) 0.0000 -0.0038 0.0848 0.0203 -0.0154 -0.0178 -0.0170 0.9468 0.0000 0.0000 -0.1157 0.0000 0.0000 0.2834 0.0367 27. (0.00305) RY*( 2) C 1 s( 0.00%)p 1.00( 84.74%)d 0.18( 15.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9204 0.0000 0.0279 -0.3897 0.0000 0.0000 28. (0.00228) RY*( 3) C 1 s( 6.89%)p11.58( 79.79%)d 1.93( 13.31%) 0.0000 -0.0085 0.2623 -0.0085 -0.0089 0.8842 -0.0210 -0.1246 0.0000 0.0000 -0.1877 0.0000 0.0000 0.3101 0.0414 29. (0.00065) RY*( 4) C 1 s( 51.49%)p 0.21( 10.71%)d 0.73( 37.80%) 0.0000 0.0073 0.7105 0.1002 -0.0184 -0.2910 0.0165 -0.1477 0.0000 0.0000 0.4220 0.0000 0.0000 0.4024 0.1950 30. (0.00051) RY*( 5) C 1 s( 0.00%)p 1.00( 2.90%)d33.53( 97.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.1683 0.0000 0.9279 -0.3317 0.0000 0.0000 31. (0.00028) RY*( 6) C 1 s( 33.44%)p 0.10( 3.51%)d 1.89( 63.05%) 0.0000 0.0002 0.5731 0.0775 0.0106 -0.1817 -0.0368 -0.0242 0.0000 0.0000 -0.6777 0.0000 0.0000 -0.3592 -0.2055 32. (0.00007) RY*( 7) C 1 s( 10.19%)p 1.50( 15.27%)d 7.32( 74.54%) 33. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 12.43%)d 7.04( 87.57%) 34. (0.00001) RY*( 9) C 1 s( 96.89%)p 0.01( 1.03%)d 0.02( 2.09%) 35. (0.00000) RY*(10) C 1 s( 0.31%)p 0.81( 0.25%)d99.99( 99.43%) 36. (0.00410) RY*( 1) C 2 s( 0.76%)p99.99( 89.73%)d12.46( 9.50%) 0.0000 -0.0038 0.0848 0.0203 0.0154 0.0178 0.0170 -0.9468 0.0000 0.0000 -0.1157 0.0000 0.0000 0.2834 0.0367 37. (0.00305) RY*( 2) C 2 s( 0.00%)p 1.00( 84.74%)d 0.18( 15.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9204 0.0000 -0.0279 0.3897 0.0000 0.0000 38. (0.00228) RY*( 3) C 2 s( 6.89%)p11.58( 79.79%)d 1.93( 13.31%) 0.0000 -0.0085 0.2623 -0.0085 0.0089 -0.8842 0.0210 0.1246 0.0000 0.0000 -0.1877 0.0000 0.0000 0.3101 0.0414 39. (0.00065) RY*( 4) C 2 s( 51.49%)p 0.21( 10.71%)d 0.73( 37.80%) 0.0000 0.0073 0.7105 0.1002 0.0184 0.2910 -0.0165 0.1477 0.0000 0.0000 0.4220 0.0000 0.0000 0.4024 0.1950 40. (0.00051) RY*( 5) C 2 s( 0.00%)p 1.00( 2.90%)d33.53( 97.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.1683 0.0000 0.9279 -0.3317 0.0000 0.0000 41. (0.00028) RY*( 6) C 2 s( 33.44%)p 0.10( 3.51%)d 1.89( 63.05%) 0.0000 0.0002 0.5731 0.0775 -0.0106 0.1817 0.0368 0.0242 0.0000 0.0000 -0.6777 0.0000 0.0000 -0.3592 -0.2055 42. (0.00007) RY*( 7) C 2 s( 10.19%)p 1.50( 15.27%)d 7.32( 74.54%) 43. (0.00002) RY*( 8) C 2 s( 0.00%)p 1.00( 12.43%)d 7.04( 87.57%) 44. (0.00001) RY*( 9) C 2 s( 96.89%)p 0.01( 1.03%)d 0.02( 2.09%) 45. (0.00000) RY*(10) C 2 s( 0.31%)p 0.81( 0.25%)d99.99( 99.43%) 46. (0.00212) RY*( 1) H 3 s( 99.55%)p 0.00( 0.45%) -0.0040 0.9977 -0.0225 0.0187 0.0604 47. (0.00008) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 48. (0.00005) RY*( 3) H 3 s( 0.42%)p99.99( 99.58%) 49. (0.00001) RY*( 4) H 3 s( 0.07%)p99.99( 99.93%) 50. (0.00212) RY*( 1) H 4 s( 99.55%)p 0.00( 0.45%) -0.0040 0.9977 -0.0225 0.0187 -0.0604 51. (0.00008) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 52. (0.00005) RY*( 3) H 4 s( 0.42%)p99.99( 99.58%) 53. (0.00001) RY*( 4) H 4 s( 0.07%)p99.99( 99.93%) 54. (0.00212) RY*( 1) H 5 s( 99.55%)p 0.00( 0.45%) -0.0040 0.9977 0.0225 -0.0187 0.0604 55. (0.00008) RY*( 2) H 5 s( 0.01%)p 1.00( 99.99%) 56. (0.00005) RY*( 3) H 5 s( 0.42%)p99.99( 99.58%) 57. (0.00001) RY*( 4) H 5 s( 0.07%)p99.99( 99.93%) 58. (0.00212) RY*( 1) H 6 s( 99.55%)p 0.00( 0.45%) -0.0040 0.9977 0.0225 -0.0187 -0.0604 59. (0.00008) RY*( 2) H 6 s( 0.01%)p 1.00( 99.99%) 60. (0.00005) RY*( 3) H 6 s( 0.42%)p99.99( 99.58%) 61. (0.00001) RY*( 4) H 6 s( 0.07%)p99.99( 99.93%) 62. (0.00207) RY*( 1)Cl 7 s( 0.00%)p 1.00( 51.21%)d 0.95( 48.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.7156 0.0000 -0.4334 0.5477 0.0000 0.0000 63. (0.00199) RY*( 2)Cl 7 s( 4.12%)p12.16( 50.15%)d11.09( 45.72%) 0.0000 0.0000 0.0046 0.2027 0.0113 0.0000 0.0147 -0.4748 0.0000 -0.0198 -0.5249 0.0000 0.0000 0.0000 -0.2434 0.0000 0.0000 0.6248 0.0877 64. (0.00082) RY*( 3)Cl 7 s( 37.64%)p 1.24( 46.59%)d 0.42( 15.77%) 0.0000 0.0000 0.0173 0.6104 0.0596 0.0000 0.0487 0.4942 0.0000 -0.0689 -0.4632 0.0000 0.0000 0.0000 0.3579 0.0000 0.0000 -0.0967 0.1421 65. (0.00005) RY*( 4)Cl 7 s( 4.31%)p 1.54( 6.64%)d20.64( 89.05%) 66. (0.00002) RY*( 5)Cl 7 s( 42.94%)p 0.77( 32.92%)d 0.56( 24.14%) 67. (0.00002) RY*( 6)Cl 7 s( 0.00%)p 1.00( 3.48%)d27.77( 96.52%) 68. (0.00000) RY*( 7)Cl 7 s( 0.00%)p 1.00( 45.33%)d 1.21( 54.67%) 69. (0.00000) RY*( 8)Cl 7 s( 99.36%)p 0.00( 0.06%)d 0.01( 0.58%) 70. (0.00000) RY*( 9)Cl 7 s( 5.28%)p 9.91( 52.34%)d 8.03( 42.38%) 71. (0.00000) RY*(10)Cl 7 s( 6.16%)p 1.94( 11.94%)d13.30( 81.90%) 72. (0.00207) RY*( 1)Cl 8 s( 0.00%)p 1.00( 51.21%)d 0.95( 48.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.7156 0.0000 0.4334 -0.5477 0.0000 0.0000 73. (0.00199) RY*( 2)Cl 8 s( 4.12%)p12.16( 50.15%)d11.09( 45.72%) 0.0000 0.0000 0.0046 0.2027 0.0113 0.0000 -0.0147 0.4748 0.0000 0.0198 0.5249 0.0000 0.0000 0.0000 -0.2434 0.0000 0.0000 0.6248 0.0877 74. (0.00082) RY*( 3)Cl 8 s( 37.64%)p 1.24( 46.59%)d 0.42( 15.77%) 0.0000 0.0000 0.0173 0.6104 0.0596 0.0000 -0.0487 -0.4942 0.0000 0.0689 0.4632 0.0000 0.0000 0.0000 0.3579 0.0000 0.0000 -0.0967 0.1421 75. (0.00005) RY*( 4)Cl 8 s( 4.31%)p 1.54( 6.64%)d20.64( 89.05%) 76. (0.00002) RY*( 5)Cl 8 s( 42.94%)p 0.77( 32.92%)d 0.56( 24.14%) 77. (0.00002) RY*( 6)Cl 8 s( 0.00%)p 1.00( 3.48%)d27.77( 96.52%) 78. (0.00000) RY*( 7)Cl 8 s( 0.00%)p 1.00( 45.33%)d 1.21( 54.67%) 79. (0.00000) RY*( 8)Cl 8 s( 99.36%)p 0.00( 0.06%)d 0.01( 0.58%) 80. (0.00000) RY*( 9)Cl 8 s( 5.28%)p 9.91( 52.34%)d 8.03( 42.38%) 81. (0.00000) RY*(10)Cl 8 s( 6.16%)p 1.94( 11.94%)d13.30( 81.90%) 82. (0.02372) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) 0.0002 0.5434 -0.0175 0.0015 -0.5472 -0.0069 -0.6358 -0.0135 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0020 -0.0115 ( 50.00%) -0.7071* C 2 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) 0.0002 0.5434 -0.0175 0.0015 0.5472 0.0069 0.6358 0.0135 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0020 -0.0115 83. (0.01696) BD*( 1) C 1 - H 3 ( 36.32%) 0.6027* C 1 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 -0.5152 -0.0044 -0.0010 -0.4834 -0.0081 -0.0237 -0.0082 -0.7068 0.0102 -0.0011 -0.0180 -0.0012 -0.0051 -0.0129 ( 63.68%) -0.7980* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0048 0.0134 0.0001 0.0182 84. (0.01696) BD*( 1) C 1 - H 4 ( 36.32%) 0.6027* C 1 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 -0.5152 -0.0044 -0.0010 -0.4834 -0.0081 -0.0237 -0.0082 0.7068 -0.0102 -0.0011 0.0180 0.0012 -0.0051 -0.0129 ( 63.68%) -0.7980* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0048 0.0134 0.0001 -0.0182 85. (0.02486) BD*( 1) C 1 -Cl 7 ( 55.96%) 0.7481* C 1 s( 17.38%)p 4.74( 82.44%)d 0.01( 0.18%) 0.0000 0.4168 0.0079 -0.0055 -0.4815 0.0151 0.7696 0.0083 0.0000 0.0000 -0.0334 0.0000 0.0000 -0.0140 -0.0221 ( 44.04%) -0.6636*Cl 7 s( 15.25%)p 5.53( 84.33%)d 0.03( 0.42%) 0.0000 0.0001 0.3877 -0.0465 0.0006 0.0000 0.4876 -0.0310 -0.0001 -0.7763 0.0436 0.0000 0.0000 0.0000 -0.0500 0.0000 0.0000 -0.0257 -0.0328 86. (0.01696) BD*( 1) C 2 - H 5 ( 36.32%) 0.6027* C 2 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 -0.5152 -0.0044 -0.0010 0.4834 0.0081 0.0237 0.0082 -0.7068 0.0102 -0.0011 0.0180 0.0012 -0.0051 -0.0129 ( 63.68%) -0.7980* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0048 -0.0134 -0.0001 0.0182 87. (0.01696) BD*( 1) C 2 - H 6 ( 36.32%) 0.6027* C 2 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 -0.5152 -0.0044 -0.0010 0.4834 0.0081 0.0237 0.0082 0.7068 -0.0102 -0.0011 -0.0180 -0.0012 -0.0051 -0.0129 ( 63.68%) -0.7980* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0048 -0.0134 -0.0001 -0.0182 88. (0.02486) BD*( 1) C 2 -Cl 8 ( 55.96%) 0.7481* C 2 s( 17.38%)p 4.74( 82.44%)d 0.01( 0.18%) 0.0000 -0.4168 -0.0079 0.0055 -0.4815 0.0151 0.7696 0.0083 0.0000 0.0000 0.0334 0.0000 0.0000 0.0140 0.0221 ( 44.04%) -0.6636*Cl 8 s( 15.25%)p 5.53( 84.33%)d 0.03( 0.42%) 0.0000 -0.0001 -0.3877 0.0465 -0.0006 0.0000 0.4876 -0.0310 -0.0001 -0.7763 0.0436 0.0000 0.0000 0.0000 0.0500 0.0000 0.0000 0.0257 0.0328 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) C 1 - C 2 90.0 231.0 90.0 229.5 1.5 90.0 49.5 1.5 2. BD ( 1) C 1 - H 3 35.1 0.7 35.3 3.7 1.7 -- -- -- 3. BD ( 1) C 1 - H 4 144.9 0.7 144.7 3.7 1.7 -- -- -- 5. BD ( 1) C 2 - H 5 35.1 180.7 35.3 183.7 1.7 -- -- -- 6. BD ( 1) C 2 - H 6 144.9 180.7 144.7 183.7 1.7 -- -- -- 21. LP ( 2)Cl 7 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3)Cl 7 -- -- 90.0 34.0 -- -- -- -- 24. LP ( 2)Cl 8 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 3)Cl 8 -- -- 90.0 214.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 63. RY*( 2)Cl 7 0.65 1.32 0.026 1. BD ( 1) C 1 - C 2 / 73. RY*( 2)Cl 8 0.65 1.32 0.026 1. BD ( 1) C 1 - C 2 / 83. BD*( 1) C 1 - H 3 0.55 1.12 0.022 1. BD ( 1) C 1 - C 2 / 84. BD*( 1) C 1 - H 4 0.55 1.12 0.022 1. BD ( 1) C 1 - C 2 / 86. BD*( 1) C 2 - H 5 0.55 1.12 0.022 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 2 - H 6 0.55 1.12 0.022 2. BD ( 1) C 1 - H 3 / 37. RY*( 2) C 2 0.59 1.37 0.025 2. BD ( 1) C 1 - H 3 / 62. RY*( 1)Cl 7 0.63 1.20 0.025 2. BD ( 1) C 1 - H 3 / 85. BD*( 1) C 1 -Cl 7 0.59 0.64 0.017 2. BD ( 1) C 1 - H 3 / 87. BD*( 1) C 2 - H 6 2.52 1.00 0.045 3. BD ( 1) C 1 - H 4 / 37. RY*( 2) C 2 0.59 1.37 0.025 3. BD ( 1) C 1 - H 4 / 62. RY*( 1)Cl 7 0.63 1.20 0.025 3. BD ( 1) C 1 - H 4 / 85. BD*( 1) C 1 -Cl 7 0.59 0.64 0.017 3. BD ( 1) C 1 - H 4 / 86. BD*( 1) C 2 - H 5 2.52 1.00 0.045 4. BD ( 1) C 1 -Cl 7 / 88. BD*( 1) C 2 -Cl 8 3.70 0.75 0.047 5. BD ( 1) C 2 - H 5 / 27. RY*( 2) C 1 0.59 1.37 0.025 5. BD ( 1) C 2 - H 5 / 72. RY*( 1)Cl 8 0.63 1.20 0.025 5. BD ( 1) C 2 - H 5 / 84. BD*( 1) C 1 - H 4 2.52 1.00 0.045 5. BD ( 1) C 2 - H 5 / 88. BD*( 1) C 2 -Cl 8 0.59 0.64 0.017 6. BD ( 1) C 2 - H 6 / 27. RY*( 2) C 1 0.59 1.37 0.025 6. BD ( 1) C 2 - H 6 / 72. RY*( 1)Cl 8 0.63 1.20 0.025 6. BD ( 1) C 2 - H 6 / 83. BD*( 1) C 1 - H 3 2.52 1.00 0.045 6. BD ( 1) C 2 - H 6 / 88. BD*( 1) C 2 -Cl 8 0.59 0.64 0.017 7. BD ( 1) C 2 -Cl 8 / 85. BD*( 1) C 1 -Cl 7 3.70 0.75 0.047 8. CR ( 1) C 1 / 36. RY*( 1) C 2 1.05 10.86 0.095 8. CR ( 1) C 1 / 38. RY*( 3) C 2 0.59 10.99 0.072 8. CR ( 1) C 1 / 46. RY*( 1) H 3 0.53 10.74 0.068 8. CR ( 1) C 1 / 50. RY*( 1) H 4 0.53 10.74 0.068 8. CR ( 1) C 1 / 85. BD*( 1) C 1 -Cl 7 1.94 10.24 0.127 9. CR ( 1) C 2 / 26. RY*( 1) C 1 1.05 10.86 0.095 9. CR ( 1) C 2 / 28. RY*( 3) C 1 0.59 10.99 0.072 9. CR ( 1) C 2 / 54. RY*( 1) H 5 0.53 10.74 0.068 9. CR ( 1) C 2 / 58. RY*( 1) H 6 0.53 10.74 0.068 9. CR ( 1) C 2 / 88. BD*( 1) C 2 -Cl 8 1.94 10.24 0.127 11. CR ( 2)Cl 7 / 26. RY*( 1) C 1 1.03 11.16 0.096 16. CR ( 2)Cl 8 / 36. RY*( 1) C 2 1.03 11.16 0.096 20. LP ( 1)Cl 7 / 26. RY*( 1) C 1 1.14 1.62 0.038 20. LP ( 1)Cl 7 / 28. RY*( 3) C 1 0.80 1.75 0.033 21. LP ( 2)Cl 7 / 27. RY*( 2) C 1 0.86 1.14 0.028 21. LP ( 2)Cl 7 / 83. BD*( 1) C 1 - H 3 2.66 0.77 0.040 21. LP ( 2)Cl 7 / 84. BD*( 1) C 1 - H 4 2.66 0.77 0.040 22. LP ( 3)Cl 7 / 26. RY*( 1) C 1 0.52 1.03 0.021 22. LP ( 3)Cl 7 / 82. BD*( 1) C 1 - C 2 3.79 0.66 0.045 22. LP ( 3)Cl 7 / 83. BD*( 1) C 1 - H 3 0.67 0.77 0.020 22. LP ( 3)Cl 7 / 84. BD*( 1) C 1 - H 4 0.67 0.77 0.020 22. LP ( 3)Cl 7 / 88. BD*( 1) C 2 -Cl 8 1.85 0.41 0.025 23. LP ( 1)Cl 8 / 36. RY*( 1) C 2 1.14 1.62 0.038 23. LP ( 1)Cl 8 / 38. RY*( 3) C 2 0.80 1.75 0.033 24. LP ( 2)Cl 8 / 37. RY*( 2) C 2 0.86 1.14 0.028 24. LP ( 2)Cl 8 / 86. BD*( 1) C 2 - H 5 2.66 0.77 0.040 24. LP ( 2)Cl 8 / 87. BD*( 1) C 2 - H 6 2.66 0.77 0.040 25. LP ( 3)Cl 8 / 36. RY*( 1) C 2 0.52 1.03 0.021 25. LP ( 3)Cl 8 / 82. BD*( 1) C 1 - C 2 3.79 0.66 0.045 25. LP ( 3)Cl 8 / 85. BD*( 1) C 1 -Cl 7 1.85 0.41 0.025 25. LP ( 3)Cl 8 / 86. BD*( 1) C 2 - H 5 0.67 0.77 0.020 25. LP ( 3)Cl 8 / 87. BD*( 1) C 2 - H 6 0.67 0.77 0.020 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4Cl2) 1. BD ( 1) C 1 - C 2 1.99505 -0.67634 63(v),73(v),83(g),84(g) 86(g),87(g) 2. BD ( 1) C 1 - H 3 1.98959 -0.55188 87(v),62(v),85(g),37(v) 3. BD ( 1) C 1 - H 4 1.98959 -0.55188 86(v),62(v),85(g),37(v) 4. BD ( 1) C 1 -Cl 7 1.98571 -0.65936 88(v) 5. BD ( 1) C 2 - H 5 1.98959 -0.55188 84(v),72(v),88(g),27(v) 6. BD ( 1) C 2 - H 6 1.98959 -0.55188 83(v),72(v),88(g),27(v) 7. BD ( 1) C 2 -Cl 8 1.98571 -0.65936 85(v) 8. CR ( 1) C 1 1.99914 -10.15116 85(g),36(v),38(v),46(v) 50(v) 9. CR ( 1) C 2 1.99914 -10.15116 88(g),26(v),28(v),54(v) 58(v) 10. CR ( 1)Cl 7 2.00000 -100.28929 11. CR ( 2)Cl 7 1.99984 -10.45258 26(v) 12. CR ( 3)Cl 7 1.99998 -7.21726 13. CR ( 4)Cl 7 1.99995 -7.22099 14. CR ( 5)Cl 7 1.99999 -7.21477 15. CR ( 1)Cl 8 2.00000 -100.28929 16. CR ( 2)Cl 8 1.99984 -10.45258 36(v) 17. CR ( 3)Cl 8 1.99998 -7.21726 18. CR ( 4)Cl 8 1.99995 -7.22099 19. CR ( 5)Cl 8 1.99999 -7.21477 20. LP ( 1)Cl 7 1.99666 -0.90975 26(v),28(v) 21. LP ( 2)Cl 7 1.98219 -0.32131 83(v),84(v),27(v) 22. LP ( 3)Cl 7 1.96872 -0.32497 82(v),88(r),83(v),84(v) 26(v) 23. LP ( 1)Cl 8 1.99666 -0.90975 36(v),38(v) 24. LP ( 2)Cl 8 1.98219 -0.32131 86(v),87(v),37(v) 25. LP ( 3)Cl 8 1.96872 -0.32497 82(v),85(r),86(v),87(v) 36(v) 26. RY*( 1) C 1 0.00410 0.70976 27. RY*( 2) C 1 0.00305 0.82285 28. RY*( 3) C 1 0.00228 0.83960 29. RY*( 4) C 1 0.00065 1.47688 30. RY*( 5) C 1 0.00051 2.38031 31. RY*( 6) C 1 0.00028 1.73311 32. RY*( 7) C 1 0.00007 1.72540 33. RY*( 8) C 1 0.00002 1.83885 34. RY*( 9) C 1 0.00001 4.13752 35. RY*( 10) C 1 0.00000 2.22293 36. RY*( 1) C 2 0.00410 0.70976 37. RY*( 2) C 2 0.00305 0.82285 38. RY*( 3) C 2 0.00228 0.83960 39. RY*( 4) C 2 0.00065 1.47688 40. RY*( 5) C 2 0.00051 2.38031 41. RY*( 6) C 2 0.00028 1.73311 42. RY*( 7) C 2 0.00007 1.72540 43. RY*( 8) C 2 0.00002 1.83885 44. RY*( 9) C 2 0.00001 4.13752 45. RY*( 10) C 2 0.00000 2.22293 46. RY*( 1) H 3 0.00212 0.59075 47. RY*( 2) H 3 0.00008 2.29173 48. RY*( 3) H 3 0.00005 2.36752 49. RY*( 4) H 3 0.00001 2.87430 50. RY*( 1) H 4 0.00212 0.59075 51. RY*( 2) H 4 0.00008 2.29173 52. RY*( 3) H 4 0.00005 2.36752 53. RY*( 4) H 4 0.00001 2.87430 54. RY*( 1) H 5 0.00212 0.59075 55. RY*( 2) H 5 0.00008 2.29173 56. RY*( 3) H 5 0.00005 2.36752 57. RY*( 4) H 5 0.00001 2.87430 58. RY*( 1) H 6 0.00212 0.59075 59. RY*( 2) H 6 0.00008 2.29173 60. RY*( 3) H 6 0.00005 2.36752 61. RY*( 4) H 6 0.00001 2.87430 62. RY*( 1)Cl 7 0.00207 0.64619 63. RY*( 2)Cl 7 0.00199 0.64012 64. RY*( 3)Cl 7 0.00082 0.52702 65. RY*( 4)Cl 7 0.00005 1.17222 66. RY*( 5)Cl 7 0.00002 0.58687 67. RY*( 6)Cl 7 0.00002 0.87663 68. RY*( 7)Cl 7 0.00000 0.79921 69. RY*( 8)Cl 7 0.00000 4.19769 70. RY*( 9)Cl 7 0.00000 0.73138 71. RY*( 10)Cl 7 0.00000 0.81598 72. RY*( 1)Cl 8 0.00207 0.64619 73. RY*( 2)Cl 8 0.00199 0.64012 74. RY*( 3)Cl 8 0.00082 0.52702 75. RY*( 4)Cl 8 0.00005 1.17222 76. RY*( 5)Cl 8 0.00002 0.58687 77. RY*( 6)Cl 8 0.00002 0.87663 78. RY*( 7)Cl 8 0.00000 0.79921 79. RY*( 8)Cl 8 0.00000 4.19769 80. RY*( 9)Cl 8 0.00000 0.73138 81. RY*( 10)Cl 8 0.00000 0.81598 82. BD*( 1) C 1 - C 2 0.02372 0.33502 83. BD*( 1) C 1 - H 3 0.01696 0.44525 84. BD*( 1) C 1 - H 4 0.01696 0.44525 85. BD*( 1) C 1 -Cl 7 0.02486 0.08885 86. BD*( 1) C 2 - H 5 0.01696 0.44525 87. BD*( 1) C 2 - H 6 0.01696 0.44525 88. BD*( 1) C 2 -Cl 8 0.02486 0.08885 ------------------------------- Total Lewis 49.81781 ( 99.6356%) Valence non-Lewis 0.14128 ( 0.2826%) Rydberg non-Lewis 0.04091 ( 0.0818%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0072 -0.0064 -0.0064 5.3981 8.5342 24.6053 Low frequencies --- 118.4860 214.7343 297.0601 Diagonal vibrational polarizability: 4.0777103 8.8551854 14.6173174 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU BU AG Frequencies -- 118.4860 214.7343 297.0601 Red. masses -- 4.0724 5.2682 16.9358 Frc consts -- 0.0337 0.1431 0.8805 IR Inten -- 7.5308 10.8348 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 0.31 0.18 0.00 0.14 -0.18 0.00 2 6 0.00 0.00 0.30 0.31 0.18 0.00 -0.14 0.18 0.00 3 1 -0.14 0.14 0.40 0.30 0.30 0.01 0.14 -0.31 0.00 4 1 0.14 -0.14 0.40 0.30 0.30 -0.01 0.14 -0.31 0.00 5 1 0.14 -0.14 0.40 0.30 0.30 -0.01 -0.14 0.31 0.00 6 1 -0.14 0.14 0.40 0.30 0.30 0.01 -0.14 0.31 0.00 7 17 0.00 0.00 -0.13 -0.12 -0.08 0.00 0.07 -0.46 0.00 8 17 0.00 0.00 -0.13 -0.12 -0.08 0.00 -0.07 0.46 0.00 4 5 6 BU AG AU Frequencies -- 708.4446 753.8765 783.0343 Red. masses -- 8.8307 5.2480 1.1054 Frc consts -- 2.6113 1.7573 0.3993 IR Inten -- 108.4648 0.0000 3.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.43 0.00 -0.28 0.28 0.00 0.00 0.00 -0.06 2 6 -0.25 0.43 0.00 0.28 -0.28 0.00 0.00 0.00 -0.06 3 1 -0.20 0.26 -0.03 -0.20 0.35 -0.05 -0.42 -0.12 0.23 4 1 -0.20 0.26 0.03 -0.20 0.35 0.05 0.42 0.12 0.23 5 1 -0.20 0.26 0.03 0.20 -0.35 -0.05 0.42 0.12 0.23 6 1 -0.20 0.26 -0.03 0.20 -0.35 0.05 -0.42 -0.12 0.23 7 17 0.10 -0.16 0.00 0.08 -0.07 0.00 0.00 0.00 0.01 8 17 0.10 -0.16 0.00 -0.08 0.07 0.00 0.00 0.00 0.01 7 8 9 BG AG AU Frequencies -- 1016.2950 1062.2828 1149.5247 Red. masses -- 1.3619 4.1047 1.0435 Frc consts -- 0.8287 2.7290 0.8124 IR Inten -- 0.0000 0.0000 1.5201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.28 0.25 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 0.12 -0.28 -0.25 0.00 0.00 0.00 -0.04 3 1 -0.38 0.28 0.13 0.30 0.30 0.00 -0.10 0.49 0.02 4 1 0.38 -0.28 0.13 0.30 0.30 0.00 0.10 -0.49 0.02 5 1 -0.38 0.28 -0.13 -0.30 -0.30 0.00 0.10 -0.49 0.02 6 1 0.38 -0.28 -0.13 -0.30 -0.30 0.00 -0.10 0.49 0.02 7 17 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 8 17 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 10 11 12 BU BG AG Frequencies -- 1267.1981 1302.0246 1349.0790 Red. masses -- 1.1464 1.1608 1.2432 Frc consts -- 1.0846 1.1594 1.3331 IR Inten -- 40.3706 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 0.00 0.00 -0.08 0.02 -0.10 0.00 2 6 -0.02 -0.08 0.00 0.00 0.00 0.08 -0.02 0.10 0.00 3 1 -0.06 0.49 0.01 -0.17 -0.46 0.05 -0.08 0.49 0.05 4 1 -0.06 0.49 -0.01 0.17 0.46 0.05 -0.08 0.49 -0.05 5 1 -0.06 0.49 -0.01 -0.17 -0.46 -0.05 0.08 -0.49 0.05 6 1 -0.06 0.49 0.01 0.17 0.46 -0.05 0.08 -0.49 -0.05 7 17 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 17 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 14 15 BU AG AG Frequencies -- 1504.8382 1504.9628 3113.4288 Red. masses -- 1.0927 1.0993 1.0579 Frc consts -- 1.4580 1.4670 6.0422 IR Inten -- 6.2045 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.06 0.03 0.00 0.05 0.00 0.00 2 6 -0.06 -0.01 0.00 -0.06 -0.03 0.00 -0.05 0.00 0.00 3 1 0.39 0.03 -0.30 -0.39 -0.07 0.30 -0.27 -0.01 -0.42 4 1 0.39 0.03 0.30 -0.39 -0.07 -0.30 -0.27 -0.01 0.42 5 1 0.39 0.03 0.30 0.39 0.07 0.30 0.27 0.01 -0.42 6 1 0.39 0.03 -0.30 0.39 0.07 -0.30 0.27 0.01 0.42 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 BU BG AU Frequencies -- 3121.2990 3173.9056 3195.0682 Red. masses -- 1.0562 1.1120 1.1130 Frc consts -- 6.0628 6.5999 6.6946 IR Inten -- 15.7086 0.0000 5.2126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 2 6 -0.05 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.07 3 1 0.28 0.01 0.42 -0.28 -0.01 -0.41 0.29 0.01 0.41 4 1 0.28 0.01 -0.42 0.28 0.01 -0.41 -0.29 -0.01 0.41 5 1 0.28 0.01 -0.42 -0.28 -0.01 0.41 -0.29 -0.01 0.41 6 1 0.28 0.01 0.42 0.28 0.01 0.41 0.29 0.01 0.41 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 97.96901 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 62.071071225.872581265.08073 X -0.19342 0.98112 0.00000 Y 0.98112 0.19342 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.39540 0.07065 0.06847 Rotational constants (GHZ): 29.07540 1.47221 1.42658 Zero-point vibrational energy 153334.6 (Joules/Mol) 36.64785 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 170.47 308.95 427.40 1019.29 1084.66 (Kelvin) 1126.61 1462.22 1528.39 1653.91 1823.21 1873.32 1941.02 2165.12 2165.30 4479.52 4490.85 4566.54 4596.98 Zero-point correction= 0.058402 (Hartree/Particle) Thermal correction to Energy= 0.063309 Thermal correction to Enthalpy= 0.064253 Thermal correction to Gibbs Free Energy= 0.030048 Sum of electronic and zero-point Energies= -998.965802 Sum of electronic and thermal Energies= -998.960895 Sum of electronic and thermal Enthalpies= -998.959951 Sum of electronic and thermal Free Energies= -998.994156 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.727 15.115 71.990 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.657 Rotational 0.889 2.981 24.690 Vibrational 37.949 9.153 7.642 Vibration 1 0.609 1.934 3.125 Vibration 2 0.645 1.819 2.003 Vibration 3 0.691 1.679 1.433 Q Log10(Q) Ln(Q) Total Bot 0.150964D-13 -13.821127 -31.824321 Total V=0 0.110129D+14 13.041900 30.030084 Vib (Bot) 0.713250D-26 -26.146758 -60.205136 Vib (Bot) 1 0.172534D+01 0.236875 0.545425 Vib (Bot) 2 0.923168D+00 -0.034719 -0.079944 Vib (Bot) 3 0.641252D+00 -0.192972 -0.444333 Vib (V=0) 0.520318D+01 0.716269 1.649270 Vib (V=0) 1 0.229633D+01 0.361034 0.831312 Vib (V=0) 2 0.154988D+01 0.190297 0.438175 Vib (V=0) 3 0.131314D+01 0.118312 0.272425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381143D+08 7.581088 17.456101 Rotational 0.555319D+05 4.744543 10.924714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271541 -0.000304206 0.000000000 2 6 0.000271541 0.000304206 0.000000000 3 1 0.000059155 0.000008189 -0.000024305 4 1 0.000059155 0.000008189 0.000024305 5 1 -0.000059155 -0.000008189 -0.000024305 6 1 -0.000059155 -0.000008189 0.000024305 7 17 0.000008932 0.000086444 0.000000000 8 17 -0.000008932 -0.000086444 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304206 RMS 0.000123201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00319 0.01458 0.03171 0.04076 0.05879 Eigenvalues --- 0.07431 0.07637 0.09592 0.13103 0.14925 Eigenvalues --- 0.16518 0.22897 0.31690 0.46219 0.62468 Eigenvalues --- 0.81710 0.83268 0.87419 Angle between quadratic step and forces= 40.78 degrees. ClnCor: largest displacement from symmetrization is 5.16D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000005 0.000000 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.90301 -0.00027 0.00000 -0.00041 -0.00042 0.90259 Y1 1.11465 -0.00030 0.00000 -0.00045 -0.00044 1.11421 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.90301 0.00027 0.00000 0.00041 0.00042 -0.90259 Y2 -1.11465 0.00030 0.00000 0.00045 0.00044 -1.11421 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.08829 0.00006 0.00000 0.00032 0.00031 2.08860 Y3 1.12979 0.00001 0.00000 0.00008 0.00010 1.12988 Z3 1.68395 -0.00002 0.00000 -0.00044 -0.00044 1.68351 X4 2.08829 0.00006 0.00000 0.00032 0.00031 2.08860 Y4 1.12979 0.00001 0.00000 0.00008 0.00010 1.12988 Z4 -1.68395 0.00002 0.00000 0.00044 0.00044 -1.68351 X5 -2.08829 -0.00006 0.00000 -0.00032 -0.00031 -2.08860 Y5 -1.12979 -0.00001 0.00000 -0.00008 -0.00010 -1.12988 Z5 1.68395 -0.00002 0.00000 -0.00044 -0.00044 1.68351 X6 -2.08829 -0.00006 0.00000 -0.00032 -0.00031 -2.08860 Y6 -1.12979 -0.00001 0.00000 -0.00008 -0.00010 -1.12988 Z6 -1.68395 0.00002 0.00000 0.00044 0.00044 -1.68351 X7 -0.90301 0.00001 0.00000 -0.00009 -0.00012 -0.90314 Y7 4.03015 0.00009 0.00000 0.00031 0.00030 4.03045 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.90301 -0.00001 0.00000 0.00009 0.00012 0.90314 Y8 -4.03015 -0.00009 0.00000 -0.00031 -0.00030 -4.03045 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-3.328011D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-127|Freq|RB3LYP|6-31G(d,p)|C2H4Cl2|WL4015|0 3-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||C2H4Cl2 frequencies and MOs||0,1|C,0.477853,0.589849,0.|C,-0.477853, -0.589849,0.|H,1.105077,0.597857,0.891106|H,1.105077,0.597857,-0.89110 6|H,-1.105077,-0.597857,0.891106|H,-1.105077,-0.597857,-0.891106|Cl,-0 .477853,2.132664,0.|Cl,0.477853,-2.132664,0.||Version=EM64W-G09RevD.01 |State=1-AG|HF=-999.0242037|RMSD=3.388e-009|RMSF=1.232e-004|ZeroPoint= 0.0584021|Thermal=0.0633085|Dipole=0.,0.,0.|DipoleDeriv=0.2441088,-0.2 215321,0.,-0.2454696,0.7369086,0.,0.,0.,0.1564486,0.2441088,-0.2215321 ,0.,-0.2454696,0.7369086,0.,0.,0.,0.1564486,-0.000322,0.0297852,-0.052 7106,0.054868,-0.037049,0.0175044,-0.0625002,-0.0052869,0.0023101,-0.0 00322,0.0297852,0.0527106,0.054868,-0.037049,-0.0175044,0.0625002,0.00 52869,0.0023101,-0.000322,0.0297852,0.0527106,0.054868,-0.037049,-0.01 75043,0.0625002,0.0052869,0.0023101,-0.000322,0.0297852,-0.0527106,0.0 54868,-0.037049,0.0175044,-0.0625002,-0.0052869,0.0023101,-0.2434647,0 .1619616,0.,0.1357335,-0.6628107,0.,0.,0.,-0.1610689,-0.2434647,0.1619 616,0.,0.1357335,-0.6628107,0.,0.,0.,-0.1610689|Polar=35.6725978,-10.2 532639,59.6482888,0.,0.,29.6199206|PG=C02H [SGH(C2Cl2),X(H4)]|NImag=0| |0.49629160,0.06194892,0.33515099,0.,0.,0.61426098,-0.13616876,-0.0810 4423,0.,0.49629160,-0.08104423,-0.13118907,0.,0.06194892,0.33515099,0. ,0.,-0.08999340,0.,0.,0.61426098,-0.13831406,-0.00853192,-0.12950531,- 0.01206478,-0.00121774,-0.01849128,0.14688790,-0.00539220,-0.04175596, -0.00093424,-0.01656938,-0.00033746,-0.02298215,0.00435459,0.05505892, -0.13029626,-0.00358716,-0.24707675,0.00145850,0.00078024,0.00248450,0 .13923582,0.00505801,0.25518790,-0.13831406,-0.00853192,0.12950531,-0. 01206478,-0.00121774,0.01849128,0.01280613,-0.00047920,-0.01539682,0.1 4688790,-0.00539220,-0.04175596,0.00093424,-0.01656938,-0.00033746,0.0 2298215,-0.00047920,0.00206672,-0.00091906,0.00435459,0.05505892,0.130 29626,0.00358716,-0.24707675,-0.00145850,-0.00078024,0.00248450,0.0153 9682,0.00091906,-0.01852127,-0.13923582,-0.00505801,0.25518790,-0.0120 6478,-0.00121774,0.01849128,-0.13831406,-0.00853192,0.12950531,0.00057 480,0.00086503,0.00005227,-0.00165799,-0.00321740,-0.00060453,0.146887 90,-0.01656938,-0.00033746,0.02298215,-0.00539220,-0.04175596,0.000934 24,0.00086503,0.00064160,-0.00044121,-0.00321740,-0.00413345,-0.000692 69,0.00435459,0.05505892,-0.00145850,-0.00078024,0.00248450,0.13029626 ,0.00358716,-0.24707675,-0.00005227,0.00044121,0.00088083,-0.00060453, -0.00069269,0.00133885,-0.13923582,-0.00505801,0.25518790,-0.01206478, -0.00121774,-0.01849128,-0.13831406,-0.00853192,-0.12950531,-0.0016579 9,-0.00321740,0.00060453,0.00057480,0.00086503,-0.00005227,0.01280613, -0.00047920,0.01539682,0.14688790,-0.01656938,-0.00033746,-0.02298215, -0.00539220,-0.04175596,-0.00093424,-0.00321740,-0.00413345,0.00069269 ,0.00086503,0.00064160,0.00044121,-0.00047920,0.00206672,0.00091906,0. 00435459,0.05505892,0.00145850,0.00078024,0.00248450,-0.13029626,-0.00 358716,-0.24707675,0.00060453,0.00069269,0.00133885,0.00005227,-0.0004 4121,0.00088083,-0.01539682,-0.00091906,-0.01852127,0.13923582,0.00505 801,0.25518790,-0.06222523,0.03925244,0.,0.00286006,-0.00065780,0.,-0. 00927753,0.02048763,0.00371201,-0.00927753,0.02048763,-0.00371201,0.00 104552,-0.00004906,-0.00062997,0.00104552,-0.00004906,0.00062997,0.073 32666,0.04219622,-0.09073440,0.,0.02082226,-0.02904069,0.,0.00792437,- 0.01305725,-0.00113467,0.00792437,-0.01305725,0.00113467,0.00030228,0. 00151687,0.00044884,0.00030228,0.00151687,-0.00044884,-0.07718793,0.15 148199,0.,0.,-0.03568770,0.,0.,0.00060464,-0.00799101,0.01671805,0.005 49649,0.00799101,-0.01671805,0.00549649,-0.00080270,-0.00008737,0.0002 0946,0.00080270,0.00008737,0.00020946,0.,0.,0.02232143,0.00286006,-0.0 0065780,0.,-0.06222523,0.03925244,0.,0.00104552,-0.00004906,0.00062997 ,0.00104552,-0.00004906,-0.00062997,-0.00927753,0.02048763,-0.00371201 ,-0.00927753,0.02048763,0.00371201,0.00250253,-0.00228385,0.,0.0733266 6,0.02082226,-0.02904069,0.,0.04219622,-0.09073440,0.,0.00030228,0.001 51687,-0.00044884,0.00030228,0.00151687,0.00044884,0.00792437,-0.01305 725,0.00113467,0.00792437,-0.01305725,-0.00113467,-0.00228385,-0.00862 614,0.,-0.07718793,0.15148199,0.,0.,0.00060464,0.,0.,-0.03568770,0.000 80270,0.00008737,0.00020946,-0.00080270,-0.00008737,0.00020946,0.00799 101,-0.01671805,0.00549649,-0.00799101,0.01671805,0.00549649,0.,0.,0.0 0134973,0.,0.,0.02232143||0.00027154,0.00030421,0.,-0.00027154,-0.0003 0421,0.,-0.00005915,-0.00000819,0.00002430,-0.00005915,-0.00000819,-0. 00002430,0.00005915,0.00000819,0.00002430,0.00005915,0.00000819,-0.000 02430,-0.00000893,-0.00008644,0.,0.00000893,0.00008644,0.|||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:31:22 2018.