Entering Link 1 = C:\G09W\l1.exe PID= 4684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 16-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\jg1208\Computational Labs 2012\Module 3\Optional\Struc ture B\jg_structureb_ts.chk ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g* geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Structure B TS -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 B1 H(Iso=2) 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 3 A4 2 D3 0 Variables: B1 1.36 B2 1.07206 B3 1.78399 B4 1.78399 B5 2.86 A1 111.54066 A2 108.31521 A3 108.31521 A4 111.54066 D1 119.11266 D2 -119.11266 D3 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.36 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0721 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.784 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.784 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.5407 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3152 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.3152 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3152 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.3152 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 112.0757 calculate D2E/DX2 analytically ! ! A7 L(1,2,6,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A8 L(1,2,6,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -121.1286 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 121.1286 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -119.4357 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 119.4357 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 27 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.360000 3 1 0 0.997188 0.000000 -0.393620 4 17 0 -0.823991 -1.479650 -0.560608 5 17 0 -0.823991 1.479650 -0.560608 6 17 0 0.000000 0.000000 2.860000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.360000 0.000000 3 H 1.072064 2.017317 0.000000 4 Cl 1.783986 2.560676 2.352433 0.000000 5 Cl 1.783986 2.560676 2.352433 2.959300 0.000000 6 Cl 2.860000 1.500000 3.403003 3.816921 3.816921 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 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 6 0 0.685365 0.087586 0.000000 2 1 0 -0.439068 0.852601 0.000000 3 1 0 1.571736 0.690634 0.000000 4 17 0 0.685365 -0.909030 1.479650 5 17 0 0.685365 -0.909030 -1.479650 6 17 0 -1.679252 1.696369 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0926904 1.6708699 1.1349381 Standard basis: 3-21G* (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 120 primitive gaussians, 70 cartesian basis functions 30 alpha electrons 29 beta electrons nuclear repulsion energy 240.0708215449 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 44 26 NBsUse= 70 1.00D-06 NBFU= 44 26 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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') 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") Beta Orbitals: Occupied (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") 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") The electronic state of the initial guess is 2-A'. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. Keep R1 and R2 ints in memory in canonical form, NReq=7031470. SCF Done: E(UHF) = -1410.93001967 A.U. after 19 cycles Convg = 0.9909D-08 -V/T = 2.0076 = 0.0000 = 0.0000 = 0.5000 = 0.7974 S= 0.5234 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7974, after 0.7508 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 30 NBE= 29 NFC= 0 NFV= 0 NROrb= 70 NOA= 30 NOB= 29 NVA= 40 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=6998327. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.33D-10 5.56D-07 XBig12= 1.13D-01 1.39D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.33D-10 5.56D-07 XBig12= 5.31D-03 2.65D-02. 15 vectors produced by pass 2 Test12= 1.33D-10 5.56D-07 XBig12= 1.89D-04 4.20D-03. 15 vectors produced by pass 3 Test12= 1.33D-10 5.56D-07 XBig12= 8.25D-06 5.88D-04. 15 vectors produced by pass 4 Test12= 1.33D-10 5.56D-07 XBig12= 3.26D-07 1.54D-04. 15 vectors produced by pass 5 Test12= 1.33D-10 5.56D-07 XBig12= 4.99D-09 1.55D-05. 5 vectors produced by pass 6 Test12= 1.33D-10 5.56D-07 XBig12= 1.12D-10 2.13D-06. Inverted reduced A of dimension 95 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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') 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") Beta Orbitals: Occupied (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") 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") The electronic state is 2-A'. Alpha occ. eigenvalues -- -104.27143-104.27123-104.24799 -11.36730 -10.57516 Alpha occ. eigenvalues -- -10.57513 -10.55109 -8.04081 -8.04070 -8.03737 Alpha occ. eigenvalues -- -8.03726 -8.03664 -8.03651 -8.02864 -8.01080 Alpha occ. eigenvalues -- -8.01079 -1.23006 -1.12261 -1.12043 -0.92869 Alpha occ. eigenvalues -- -0.72608 -0.65943 -0.61656 -0.54927 -0.50249 Alpha occ. eigenvalues -- -0.48962 -0.48128 -0.48064 -0.47189 -0.43012 Alpha virt. eigenvalues -- 0.12156 0.16919 0.24959 0.29315 0.58670 Alpha virt. eigenvalues -- 0.65014 0.66504 0.71421 0.72822 0.73258 Alpha virt. eigenvalues -- 0.74686 0.77338 0.78291 0.80217 0.83503 Alpha virt. eigenvalues -- 0.85128 0.85214 0.91590 0.94942 1.08013 Alpha virt. eigenvalues -- 1.08574 1.09047 1.09092 1.10182 1.10610 Alpha virt. eigenvalues -- 1.11858 1.13386 1.13400 1.21203 1.25993 Alpha virt. eigenvalues -- 1.26857 1.31522 1.37677 1.38866 1.46241 Alpha virt. eigenvalues -- 1.47955 2.23521 4.26959 4.31247 4.33465 Beta occ. eigenvalues -- -104.27110-104.27091-104.24084 -11.34791 -10.57481 Beta occ. eigenvalues -- -10.57479 -10.54407 -8.04149 -8.04141 -8.03643 Beta occ. eigenvalues -- -8.03630 -8.03524 -8.03516 -8.00694 -8.00693 Beta occ. eigenvalues -- -7.99749 -1.20938 -1.11888 -1.05836 -0.88430 Beta occ. eigenvalues -- -0.66519 -0.62653 -0.60453 -0.49682 -0.48926 Beta occ. eigenvalues -- -0.48012 -0.47345 -0.46783 -0.46487 Beta virt. eigenvalues -- -0.04871 0.13925 0.19192 0.26213 0.33765 Beta virt. eigenvalues -- 0.58723 0.66596 0.67061 0.72410 0.73222 Beta virt. eigenvalues -- 0.73870 0.76474 0.77779 0.78279 0.83768 Beta virt. eigenvalues -- 0.85112 0.85544 0.85900 0.96116 0.96582 Beta virt. eigenvalues -- 1.08392 1.09470 1.10517 1.11036 1.11939 Beta virt. eigenvalues -- 1.13934 1.13958 1.14219 1.14816 1.21974 Beta virt. eigenvalues -- 1.26464 1.28017 1.33957 1.39352 1.40182 Beta virt. eigenvalues -- 1.46334 1.47785 2.25644 4.27060 4.32645 Beta virt. eigenvalues -- 4.33556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.785394 0.065091 0.347574 0.167754 0.167754 -0.080024 2 H 0.065091 0.747774 -0.014682 -0.038445 -0.038445 0.106915 3 H 0.347574 -0.014682 0.425878 -0.044258 -0.044258 0.000351 4 Cl 0.167754 -0.038445 -0.044258 16.942761 -0.073997 0.004133 5 Cl 0.167754 -0.038445 -0.044258 -0.073997 16.942761 0.004133 6 Cl -0.080024 0.106915 0.000351 0.004133 0.004133 17.096238 Mulliken atomic charges: 1 1 C -0.453543 2 H 0.171792 3 H 0.329394 4 Cl 0.042052 5 Cl 0.042052 6 Cl -0.131746 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047643 4 Cl 0.042052 5 Cl 0.042052 6 Cl -0.131746 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.920533 0.056771 -0.025139 -0.078473 -0.078473 -0.089142 2 H 0.056771 -0.382368 0.006213 0.006834 0.006834 0.035381 3 H -0.025139 0.006213 -0.023386 0.004707 0.004707 0.001517 4 Cl -0.078473 0.006834 0.004707 0.057697 0.006481 0.005822 5 Cl -0.078473 0.006834 0.004707 0.006481 0.057697 0.005822 6 Cl -0.089142 0.035381 0.001517 0.005822 0.005822 0.630098 Mulliken atomic spin densities: 1 1 C 0.706077 2 H -0.270335 3 H -0.031380 4 Cl 0.003070 5 Cl 0.003070 6 Cl 0.589498 Sum of Mulliken atomic spin densities = 1.00000 APT atomic charges: 1 1 C -0.591033 2 H 0.230881 3 H 0.585360 4 Cl -0.017158 5 Cl -0.017158 6 Cl -0.190893 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.225208 2 H 0.000000 3 H 0.000000 4 Cl -0.017158 5 Cl -0.017158 6 Cl -0.190893 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 896.7563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9514 Y= 0.2252 Z= 0.0000 Tot= 1.9644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3746 YY= -47.2848 ZZ= -46.7440 XY= 2.5657 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0932 YY= -0.8170 ZZ= -0.2762 XY= 2.5657 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8347 YYY= -4.7574 ZZZ= 0.0000 XYY= 1.2499 XXY= 2.6383 XXZ= 0.0000 XZZ= 0.1327 YZZ= -5.0939 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -351.0677 YYYY= -407.6422 ZZZZ= -366.5371 XXXY= 151.6211 XXXZ= 0.0000 YYYX= 153.7237 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1471 XXZZ= -128.2140 YYZZ= -122.8933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 50.3123 N-N= 2.400708215449D+02 E-N=-5.730722253961D+03 KE= 2.099165299336D+03 Symmetry A' KE= 1.347717858540D+03 Symmetry A" KE= 7.514474407953D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.011 -9.645 35.303 0.000 0.000 39.694 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.28848 324.30398 115.71972 108.17616 2 H(1) -0.06525 -291.64057 -104.06460 -97.28082 3 H(2) -0.00509 -3.49323 -1.24647 -1.16522 4 Cl(35) 0.01336 5.85619 2.08964 1.95342 5 Cl(35) 0.01336 5.85619 2.08964 1.95342 6 Cl(35) 0.00629 2.75610 0.98345 0.91934 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.353621 -0.065795 -0.287826 2 Atom 0.105222 -0.002911 -0.102311 3 Atom 0.035621 0.007791 -0.043412 4 Atom 0.276897 0.057530 -0.334427 5 Atom 0.276897 0.057530 -0.334427 6 Atom 1.898918 -0.180561 -1.718357 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.367275 0.000000 0.000000 2 Atom -0.142845 0.000000 0.000000 3 Atom 0.036947 0.000000 0.000000 4 Atom -0.340342 0.230207 0.060906 5 Atom -0.340342 -0.230207 -0.060906 6 Atom -2.356968 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2878 -38.624 -13.782 -12.883 0.0000 0.0000 1.0000 1 C(13) Bbb -0.2790 -37.441 -13.360 -12.489 0.5021 0.8648 0.0000 Bcc 0.5668 76.065 27.142 25.372 0.8648 -0.5021 0.0000 Baa -0.1023 -54.588 -19.478 -18.209 0.0000 0.0000 1.0000 2 H(1) Bbb -0.1016 -54.198 -19.339 -18.078 0.5683 0.8228 0.0000 Bcc 0.2039 108.786 38.818 36.287 0.8228 -0.5683 0.0000 Baa -0.0434 -3.556 -1.269 -1.186 0.0000 0.0000 1.0000 3 H(2) Bbb -0.0178 -1.456 -0.519 -0.486 -0.5690 0.8223 0.0000 Bcc 0.0612 5.011 1.788 1.672 0.8223 0.5690 0.0000 Baa -0.4763 -24.931 -8.896 -8.316 -0.4181 -0.3616 0.8333 4 Cl(35) Bbb -0.0753 -3.942 -1.406 -1.315 0.3894 0.7575 0.5240 Bcc 0.5517 28.872 10.302 9.631 0.8207 -0.5436 0.1759 Baa -0.4763 -24.931 -8.896 -8.316 0.4181 0.3616 0.8333 5 Cl(35) Bbb -0.0753 -3.942 -1.406 -1.315 0.3894 0.7575 -0.5240 Bcc 0.5517 28.872 10.302 9.631 0.8207 -0.5436 -0.1759 Baa -1.7184 -89.935 -32.091 -29.999 0.0000 0.0000 1.0000 6 Cl(35) Bbb -1.7169 -89.860 -32.064 -29.974 0.5461 0.8377 0.0000 Bcc 3.4353 179.795 64.155 59.973 0.8377 -0.5461 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016486384 0.000000000 -0.022166621 2 1 0.000688572 0.000000000 -0.017310631 3 1 0.005246740 0.000000000 0.013103444 4 17 0.004963651 0.009293741 0.010908311 5 17 0.004963651 -0.009293741 0.010908311 6 17 0.000623771 0.000000000 0.004557186 ------------------------------------------------------------------- Cartesian Forces: Max 0.022166621 RMS 0.009842321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013428788 RMS 0.007357265 Search for a saddle point. Step number 1 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 -0.00670 R2 -0.00029 0.40079 R3 0.01301 0.00265 0.20214 R4 0.01301 0.00265 0.02528 0.20214 R5 0.12714 0.00190 -0.00739 -0.00739 0.04028 A1 0.00311 0.00119 -0.00271 -0.00655 -0.00161 A2 0.00453 -0.00087 0.00052 -0.01492 -0.00275 A3 0.00889 -0.00223 -0.01448 -0.00271 -0.00524 A4 -0.00124 0.00045 0.01334 -0.02079 0.00054 A5 -0.00724 0.00147 -0.01874 0.02100 0.00396 A6 -0.00810 0.00002 0.02238 0.02421 0.00515 A7 0.00060 0.00048 -0.00089 0.00039 0.00128 A8 -0.00087 -0.00057 0.00018 0.00053 -0.00152 D1 -0.00568 -0.00119 -0.00486 0.02884 0.00324 D2 0.00472 0.00099 -0.02275 0.00283 -0.00269 D3 -0.00648 0.00252 -0.00482 0.00552 0.00370 D4 -0.01120 0.00153 0.01793 0.00268 0.00639 A1 A2 A3 A4 A5 A1 0.01576 A2 -0.00851 0.04227 A3 -0.01048 -0.01514 0.07786 A4 -0.00925 0.00412 0.03031 0.05596 A5 -0.01598 0.02625 -0.03615 -0.02799 0.09840 A6 0.02939 -0.05008 -0.04750 -0.05432 -0.04574 A7 0.00015 0.00273 -0.00292 -0.00067 -0.00002 A8 0.00016 0.00051 -0.00174 0.00024 0.00095 D1 -0.00859 -0.01695 0.00374 -0.02409 0.02029 D2 0.00348 -0.00374 0.01183 -0.00979 0.01725 D3 -0.00051 -0.01201 -0.00312 0.00820 0.01891 D4 -0.00399 -0.00827 -0.01495 0.01799 0.00167 A6 A7 A8 D1 D2 A6 0.17199 A7 0.00074 0.03612 A8 -0.00012 -0.00049 0.01482 D1 0.02581 -0.00139 -0.00063 0.03443 D2 -0.01926 -0.00154 -0.00027 0.00374 0.02125 D3 -0.01169 -0.00193 0.00057 0.00285 0.00865 D4 0.00758 -0.00040 0.00084 -0.00089 -0.01260 D3 D4 D3 0.02404 D4 0.01539 0.02799 ITU= 0 Eigenvalues --- -0.11710 0.01470 0.03041 0.03558 0.06159 Eigenvalues --- 0.06393 0.14050 0.14697 0.20127 0.20705 Eigenvalues --- 0.27370 0.40096 Eigenvectors required to have negative eigenvalues: R1 R5 D4 R4 R3 1 -0.76211 0.63033 -0.07510 0.05228 0.05042 A3 D1 A5 D3 D2 1 0.03954 -0.03941 -0.03842 -0.03826 0.03684 RFO step: Lambda0=6.499500827D-04 Lambda=-8.79161976D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06691164 RMS(Int)= 0.00627944 Iteration 2 RMS(Cart)= 0.00528714 RMS(Int)= 0.00363431 Iteration 3 RMS(Cart)= 0.00000871 RMS(Int)= 0.00363431 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00363431 ClnCor: largest displacement from symmetrization is 8.52D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57003 -0.01275 0.00000 0.00635 0.00635 2.57638 R2 2.02591 0.00007 0.00000 0.00095 0.00095 2.02686 R3 3.37125 -0.01343 0.00000 -0.09041 -0.08971 3.28154 R4 3.37125 -0.01343 0.00000 -0.09051 -0.08971 3.28154 R5 2.83459 0.00456 0.00000 -0.03127 -0.03128 2.80331 A1 1.94675 -0.00428 0.00000 -0.13723 -0.13457 1.81218 A2 1.89046 -0.00352 0.00000 -0.04125 -0.03867 1.85179 A3 1.89046 -0.00712 0.00000 -0.04107 -0.03867 1.85179 A4 1.89046 0.00150 0.00000 0.07734 0.06868 1.95913 A5 1.89046 0.00694 0.00000 0.07739 0.06868 1.95913 A6 1.95609 0.00648 0.00000 0.06218 0.05506 2.01115 A7 3.14159 0.00086 0.00000 0.02179 0.01866 3.16026 A8 3.14159 -0.00102 0.00000 -0.05205 -0.05441 3.08718 D1 -2.11409 0.00635 0.00000 0.14428 0.14602 -1.96807 D2 2.11409 -0.00527 0.00000 -0.14414 -0.14602 1.96807 D3 -2.08455 0.00506 0.00000 0.04005 0.04129 -2.04325 D4 2.08455 0.01034 0.00000 0.18419 0.18732 2.27186 Item Value Threshold Converged? Maximum Force 0.013429 0.000450 NO RMS Force 0.007357 0.000300 NO Maximum Displacement 0.171389 0.001800 NO RMS Displacement 0.066870 0.001200 NO Predicted change in Energy=-4.628526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026017 0.000000 -0.048002 2 1 0 -0.027944 0.000000 1.315356 3 1 0 1.015816 0.000000 -0.302925 4 17 0 -0.821050 -1.466434 -0.530681 5 17 0 -0.821050 1.466434 -0.530681 6 17 0 0.030249 0.000000 2.797660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.363360 0.000000 3 H 1.072568 1.925687 0.000000 4 Cl 1.736515 2.487428 2.361435 0.000000 5 Cl 1.736515 2.487428 2.361435 2.932868 0.000000 6 Cl 2.846218 1.483445 3.253455 3.735370 3.735370 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 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 6 0 0.699378 0.071790 0.000000 2 1 0 -0.467017 0.777675 0.000000 3 1 0 1.457957 0.830050 0.000000 4 17 0 0.699378 -0.858294 1.466434 5 17 0 0.699378 -0.858294 -1.466434 6 17 0 -1.703885 1.596679 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1516018 1.7497828 1.1773269 Standard basis: 3-21G* (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 120 primitive gaussians, 70 cartesian basis functions 30 alpha electrons 29 beta electrons nuclear repulsion energy 244.4031849689 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 44 26 NBsUse= 70 1.00D-06 NBFU= 44 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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') 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") Beta Orbitals: Occupied (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") 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") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7972 S= 0.5233 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=7031470. SCF Done: E(UHF) = -1410.93462096 A.U. after 17 cycles Convg = 0.6809D-08 -V/T = 2.0074 = 0.0000 = 0.0000 = 0.5000 = 0.7938 S= 0.5217 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7938, after 0.7508 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063938 0.000000000 -0.006171950 2 1 0.000751781 0.000000000 -0.000232195 3 1 0.001026819 0.000000000 0.003783713 4 17 -0.001004287 -0.002289214 0.001106970 5 17 -0.001004287 0.002289214 0.001106970 6 17 0.000166037 0.000000000 0.000406492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006171950 RMS 0.001961133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002641218 RMS 0.001373525 Search for a saddle point. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 -0.00675 R2 -0.00030 0.40079 R3 0.01348 0.00270 0.20638 R4 0.01348 0.00270 0.02944 0.20622 R5 0.12732 0.00191 -0.00659 -0.00661 0.04036 A1 0.00390 0.00127 0.00008 -0.00385 -0.00149 A2 0.00476 -0.00085 0.00106 -0.01441 -0.00280 A3 0.00912 -0.00220 -0.01413 -0.00239 -0.00535 A4 -0.00164 0.00041 0.01150 -0.02258 0.00035 A5 -0.00765 0.00142 -0.02009 0.01970 0.00393 A6 -0.00843 -0.00001 0.02186 0.02372 0.00529 A7 0.00049 0.00047 -0.00138 -0.00009 0.00123 A8 -0.00055 -0.00054 0.00148 0.00178 -0.00142 D1 -0.00655 -0.00128 -0.00753 0.02627 0.00322 D2 0.00558 0.00108 -0.01999 0.00549 -0.00265 D3 -0.00672 0.00249 -0.00535 0.00502 0.00376 D4 -0.01231 0.00142 0.01465 -0.00047 0.00641 A1 A2 A3 A4 A5 A1 0.01542 A2 -0.00894 0.04206 A3 -0.01116 -0.01542 0.07752 A4 -0.00960 0.00419 0.03052 0.05642 A5 -0.01572 0.02650 -0.03578 -0.02786 0.09822 A6 0.03031 -0.04969 -0.04702 -0.05459 -0.04625 A7 0.00007 0.00276 -0.00286 -0.00055 0.00002 A8 0.00023 0.00039 -0.00195 -0.00002 0.00095 D1 -0.00776 -0.01636 0.00459 -0.02395 0.01977 D2 0.00277 -0.00430 0.01101 -0.00999 0.01771 D3 0.00002 -0.01176 -0.00280 0.00809 0.01862 D4 -0.00275 -0.00746 -0.01381 0.01808 0.00090 A6 A7 A8 D1 D2 A6 0.17132 A7 0.00066 0.03615 A8 0.00017 -0.00055 0.01494 D1 0.02463 -0.00136 -0.00052 0.03304 D2 -0.01813 -0.00158 -0.00033 0.00500 0.02012 D3 -0.01213 -0.00197 0.00073 0.00214 0.00932 D4 0.00600 -0.00038 0.00105 -0.00286 -0.01080 D3 D4 D3 0.02375 D4 0.01443 0.02523 ITU= 0 0 Eigenvalues --- -0.11755 0.01478 0.02950 0.03556 0.05958 Eigenvalues --- 0.06291 0.13954 0.14705 0.20402 0.20669 Eigenvalues --- 0.27498 0.40096 Eigenvectors required to have negative eigenvalues: R1 R5 D4 R4 R3 1 -0.76211 0.62891 -0.08584 0.04916 0.04712 D1 D2 D3 A3 A5 1 -0.04540 0.04323 -0.04261 0.04036 -0.03452 RFO step: Lambda0=8.356767646D-07 Lambda=-4.25758431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02068824 RMS(Int)= 0.00050946 Iteration 2 RMS(Cart)= 0.00041913 RMS(Int)= 0.00020376 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020376 ClnCor: largest displacement from symmetrization is 1.85D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57638 0.00017 0.00000 -0.00708 -0.00708 2.56930 R2 2.02686 0.00010 0.00000 0.00024 0.00024 2.02710 R3 3.28154 0.00209 0.00000 0.00335 0.00369 3.28522 R4 3.28154 0.00209 0.00000 0.00407 0.00369 3.28522 R5 2.80331 0.00041 0.00000 0.01285 0.01285 2.81615 A1 1.81218 -0.00126 0.00000 -0.04397 -0.04384 1.76835 A2 1.85179 -0.00077 0.00000 -0.00380 -0.00406 1.84773 A3 1.85179 -0.00139 0.00000 -0.00387 -0.00406 1.84773 A4 1.95913 -0.00005 0.00000 0.01629 0.01511 1.97424 A5 1.95913 0.00113 0.00000 0.01448 0.01511 1.97424 A6 2.01115 0.00175 0.00000 0.01139 0.01109 2.02224 A7 3.16026 0.00019 0.00000 0.00490 0.00575 3.16600 A8 3.08718 -0.00025 0.00000 -0.01931 -0.01868 3.06850 D1 -1.96807 0.00195 0.00000 0.04632 0.04697 -1.92110 D2 1.96807 -0.00174 0.00000 -0.04724 -0.04697 1.92110 D3 -2.04325 0.00091 0.00000 0.00089 0.00155 -2.04170 D4 2.27186 0.00264 0.00000 0.04813 0.04852 2.32038 Item Value Threshold Converged? Maximum Force 0.002641 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.066872 0.001800 NO RMS Displacement 0.020771 0.001200 NO Predicted change in Energy=-2.150159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033285 0.000000 -0.057387 2 1 0 -0.033781 0.000000 1.302227 3 1 0 1.018621 0.000000 -0.267538 4 17 0 -0.824287 -1.473223 -0.532988 5 17 0 -0.824287 1.473223 -0.532988 6 17 0 0.046634 0.000000 2.790300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.359614 0.000000 3 H 1.072693 1.889898 0.000000 4 Cl 1.738466 2.482599 2.374270 0.000000 5 Cl 1.738466 2.482599 2.374270 2.946445 0.000000 6 Cl 2.848808 1.490244 3.208603 3.738065 3.738065 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 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 6 0 0.698846 0.064029 0.000000 2 1 0 -0.466619 0.764202 0.000000 3 1 0 1.420987 0.857239 0.000000 4 17 0 0.698846 -0.858944 1.473223 5 17 0 0.698846 -0.858944 -1.473223 6 17 0 -1.700482 1.599911 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1269214 1.7508884 1.1736541 Standard basis: 3-21G* (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 120 primitive gaussians, 70 cartesian basis functions 30 alpha electrons 29 beta electrons nuclear repulsion energy 244.0120240849 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 44 26 NBsUse= 70 1.00D-06 NBFU= 44 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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') 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") Beta Orbitals: Occupied (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") 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7941 S= 0.5218 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=7031470. SCF Done: E(UHF) = -1410.93482909 A.U. after 15 cycles Convg = 0.3968D-08 -V/T = 2.0075 = 0.0000 = 0.0000 = 0.5000 = 0.7945 S= 0.5220 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7945, after 0.7508 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221916 0.000000000 -0.001121847 2 1 -0.000188957 0.000000000 0.000897017 3 1 0.000081595 0.000000000 -0.000068641 4 17 0.000197861 0.000245914 0.000345771 5 17 0.000197861 -0.000245914 0.000345771 6 17 -0.000066444 0.000000000 -0.000398071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121847 RMS 0.000391630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000499925 RMS 0.000269351 Search for a saddle point. Step number 3 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 -0.00623 R2 -0.00027 0.40079 R3 0.01334 0.00272 0.20631 R4 0.01332 0.00272 0.02937 0.20615 R5 0.12666 0.00184 -0.00627 -0.00626 0.04110 A1 0.00607 0.00169 -0.00156 -0.00562 -0.00330 A2 0.00486 -0.00078 0.00082 -0.01467 -0.00273 A3 0.00915 -0.00213 -0.01440 -0.00268 -0.00513 A4 -0.00229 0.00025 0.01214 -0.02189 0.00075 A5 -0.00823 0.00125 -0.01942 0.02042 0.00419 A6 -0.00869 -0.00016 0.02242 0.02432 0.00516 A7 0.00020 0.00041 -0.00116 0.00014 0.00148 A8 0.00039 -0.00036 0.00079 0.00104 -0.00223 D1 -0.00885 -0.00173 -0.00576 0.02818 0.00511 D2 0.00794 0.00152 -0.02174 0.00360 -0.00463 D3 -0.00680 0.00245 -0.00521 0.00517 0.00374 D4 -0.01474 0.00093 0.01654 0.00157 0.00837 A1 A2 A3 A4 A5 A1 0.01627 A2 -0.01021 0.04173 A3 -0.01316 -0.01585 0.07698 A4 -0.00865 0.00482 0.03143 0.05559 A5 -0.01406 0.02722 -0.03476 -0.02896 0.09685 A6 0.03315 -0.04893 -0.04604 -0.05602 -0.04790 A7 -0.00010 0.00292 -0.00261 -0.00066 -0.00018 A8 0.00077 -0.00012 -0.00278 0.00032 0.00158 D1 -0.00842 -0.01496 0.00678 -0.02507 0.01789 D2 0.00393 -0.00563 0.00890 -0.00906 0.01939 D3 0.00069 -0.01157 -0.00256 0.00774 0.01822 D4 -0.00324 -0.00594 -0.01145 0.01681 -0.00118 A6 A7 A8 D1 D2 A6 0.16960 A7 0.00030 0.03618 A8 0.00132 -0.00064 0.01524 D1 0.02151 -0.00122 -0.00099 0.03347 D2 -0.01516 -0.00179 0.00036 0.00403 0.02163 D3 -0.01256 -0.00205 0.00099 0.00141 0.01002 D4 0.00260 -0.00026 0.00064 -0.00262 -0.01161 D3 D4 D3 0.02365 D4 0.01363 0.02525 ITU= 0 0 0 Eigenvalues --- -0.11813 0.01497 0.03272 0.03619 0.05629 Eigenvalues --- 0.06254 0.13848 0.14695 0.20398 0.20657 Eigenvalues --- 0.27456 0.40096 Eigenvectors required to have negative eigenvalues: R1 R5 D4 D1 D2 1 -0.75829 0.62346 -0.10908 -0.06714 0.06557 R4 A1 R3 D3 A3 1 0.05139 0.05109 0.04955 -0.04351 0.04139 RFO step: Lambda0=4.392936431D-06 Lambda=-6.57605686D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00414649 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 ClnCor: largest displacement from symmetrization is 1.26D-04 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56930 0.00050 0.00000 -0.00464 -0.00464 2.56466 R2 2.02710 0.00009 0.00000 0.00014 0.00014 2.02723 R3 3.28522 -0.00039 0.00000 -0.00138 -0.00128 3.28395 R4 3.28522 -0.00039 0.00000 -0.00125 -0.00128 3.28395 R5 2.81615 -0.00040 0.00000 0.00415 0.00415 2.82030 A1 1.76835 0.00019 0.00000 0.00420 0.00421 1.77255 A2 1.84773 -0.00020 0.00000 -0.00276 -0.00282 1.84492 A3 1.84773 -0.00034 0.00000 -0.00289 -0.00282 1.84492 A4 1.97424 -0.00012 0.00000 0.00016 0.00004 1.97428 A5 1.97424 0.00000 0.00000 -0.00009 0.00004 1.97428 A6 2.02224 0.00040 0.00000 0.00123 0.00120 2.02344 A7 3.16600 -0.00005 0.00000 -0.00125 -0.00121 3.16480 A8 3.06850 0.00007 0.00000 0.00421 0.00425 3.07274 D1 -1.92110 -0.00006 0.00000 -0.00350 -0.00341 -1.92451 D2 1.92110 0.00004 0.00000 0.00331 0.00341 1.92451 D3 -2.04170 0.00026 0.00000 0.00473 0.00477 -2.03694 D4 2.32038 0.00023 0.00000 0.00142 0.00136 2.32174 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.008212 0.001800 NO RMS Displacement 0.004143 0.001200 NO Predicted change in Energy=-1.088471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031697 0.000000 -0.057830 2 1 0 -0.032883 0.000000 1.299327 3 1 0 1.019496 0.000000 -0.271884 4 17 0 -0.823935 -1.473204 -0.528941 5 17 0 -0.823935 1.473204 -0.528941 6 17 0 0.042520 0.000000 2.789860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.357158 0.000000 3 H 1.072765 1.891085 0.000000 4 Cl 1.737791 2.477632 2.373741 0.000000 5 Cl 1.737791 2.477632 2.373741 2.946409 0.000000 6 Cl 2.848657 1.492438 3.213838 3.733030 3.733030 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 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 6 0 0.701874 0.068205 0.000000 2 1 0 -0.465225 0.760852 0.000000 3 1 0 1.423137 0.862311 0.000000 4 17 0 0.701874 -0.853525 1.473204 5 17 0 0.701874 -0.853525 -1.473204 6 17 0 -1.707815 1.587496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1258358 1.7556403 1.1759615 Standard basis: 3-21G* (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 120 primitive gaussians, 70 cartesian basis functions 30 alpha electrons 29 beta electrons nuclear repulsion energy 244.1547781908 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 44 26 NBsUse= 70 1.00D-06 NBFU= 44 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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') 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") Beta Orbitals: Occupied (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") 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7944 S= 0.5220 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. Keep R1 and R2 ints in memory in canonical form, NReq=7031470. SCF Done: E(UHF) = -1410.93482960 A.U. after 13 cycles Convg = 0.9108D-08 -V/T = 2.0075 = 0.0000 = 0.0000 = 0.5000 = 0.7945 S= 0.5220 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7945, after 0.7508 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053272 0.000000000 -0.000060564 2 1 0.000007617 0.000000000 0.000196489 3 1 0.000014053 0.000000000 0.000006941 4 17 -0.000035828 -0.000092726 -0.000020348 5 17 -0.000035828 0.000092726 -0.000020348 6 17 -0.000003286 0.000000000 -0.000102170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196489 RMS 0.000065174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102205 RMS 0.000049191 Search for a saddle point. Step number 4 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00064 R2 0.00039 0.40081 R3 0.01722 0.00274 0.21083 R4 0.01694 0.00273 0.03382 0.21055 R5 0.11954 0.00118 -0.01018 -0.00991 0.04832 A1 0.00455 0.00139 -0.00396 -0.00791 -0.00157 A2 0.00404 -0.00065 0.00246 -0.01306 -0.00209 A3 0.00845 -0.00202 -0.01214 -0.00046 -0.00456 A4 0.00013 0.00035 0.01249 -0.02159 -0.00162 A5 -0.00524 0.00139 -0.01926 0.02052 0.00120 A6 -0.00514 -0.00005 0.02169 0.02354 0.00163 A7 0.00070 0.00051 -0.00041 0.00086 0.00092 A8 -0.00104 -0.00070 -0.00168 -0.00130 -0.00056 D1 -0.00723 -0.00148 -0.00377 0.03008 0.00333 D2 0.00756 0.00133 -0.02339 0.00203 -0.00410 D3 -0.00914 0.00208 -0.00895 0.00157 0.00637 D4 -0.01671 0.00075 0.01443 -0.00046 0.01048 A1 A2 A3 A4 A5 A1 0.01603 A2 -0.00922 0.04071 A3 -0.01241 -0.01660 0.07659 A4 -0.00970 0.00524 0.03176 0.05601 A5 -0.01526 0.02760 -0.03453 -0.02838 0.09766 A6 0.03156 -0.04824 -0.04563 -0.05551 -0.04709 A7 -0.00002 0.00260 -0.00286 -0.00032 0.00021 A8 0.00033 0.00110 -0.00179 -0.00084 0.00026 D1 -0.00845 -0.01562 0.00630 -0.02419 0.01890 D2 0.00342 -0.00475 0.00959 -0.00972 0.01867 D3 0.00065 -0.01053 -0.00192 0.00638 0.01672 D4 -0.00277 -0.00578 -0.01151 0.01610 -0.00195 A6 A7 A8 D1 D2 A6 0.17031 A7 0.00083 0.03615 A8 -0.00050 -0.00051 0.01457 D1 0.02279 -0.00121 -0.00089 0.03368 D2 -0.01622 -0.00163 -0.00034 0.00428 0.02104 D3 -0.01443 -0.00204 0.00071 0.00114 0.00954 D4 0.00179 -0.00041 0.00105 -0.00314 -0.01149 D3 D4 D3 0.02406 D4 0.01452 0.02601 ITU= 0 0 0 0 Eigenvalues --- -0.10514 0.01443 0.03066 0.03570 0.05640 Eigenvalues --- 0.06289 0.13880 0.14704 0.20615 0.21082 Eigenvalues --- 0.27775 0.40096 Eigenvectors required to have negative eigenvalues: R1 R5 D4 R3 R4 1 -0.76026 0.61671 -0.11809 0.06537 0.06418 D2 D1 D3 A1 A3 1 0.06264 -0.06019 -0.05545 0.04597 0.04576 RFO step: Lambda0=1.470902532D-07 Lambda=-1.15758222D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021456 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.31D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56466 0.00009 0.00000 -0.00089 -0.00089 2.56377 R2 2.02723 0.00001 0.00000 0.00002 0.00002 2.02725 R3 3.28395 0.00010 0.00000 0.00055 0.00054 3.28449 R4 3.28395 0.00010 0.00000 0.00054 0.00054 3.28449 R5 2.82030 -0.00010 0.00000 0.00049 0.00049 2.82079 A1 1.77255 0.00000 0.00000 0.00030 0.00030 1.77286 A2 1.84492 -0.00001 0.00000 0.00007 0.00008 1.84499 A3 1.84492 -0.00001 0.00000 0.00009 0.00008 1.84499 A4 1.97428 -0.00001 0.00000 -0.00017 -0.00016 1.97412 A5 1.97428 -0.00001 0.00000 -0.00016 -0.00016 1.97412 A6 2.02344 0.00003 0.00000 -0.00004 -0.00004 2.02340 A7 3.16480 0.00000 0.00000 0.00005 0.00004 3.16484 A8 3.07274 0.00000 0.00000 -0.00013 -0.00013 3.07261 D1 -1.92451 0.00001 0.00000 -0.00032 -0.00033 -1.92484 D2 1.92451 -0.00001 0.00000 0.00034 0.00033 1.92484 D3 -2.03694 0.00000 0.00000 -0.00012 -0.00013 -2.03706 D4 2.32174 0.00001 0.00000 -0.00046 -0.00046 2.32128 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy= 1.568135D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3572 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0728 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7378 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.7378 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.4924 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 101.5598 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7059 -DE/DX = 0.0 ! ! A3 A(2,1,5) 105.7059 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.118 -DE/DX = 0.0 ! ! A5 A(3,1,5) 113.118 -DE/DX = 0.0 ! ! A6 A(4,1,5) 115.9346 -DE/DX = 0.0 ! ! A7 L(1,2,6,4,-1) 181.3295 -DE/DX = 0.0 ! ! A8 L(1,2,6,4,-2) 176.0553 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -110.2663 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 110.2663 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -116.7078 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 133.026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031697 0.000000 -0.057830 2 1 0 -0.032883 0.000000 1.299327 3 1 0 1.019496 0.000000 -0.271884 4 17 0 -0.823935 -1.473204 -0.528941 5 17 0 -0.823935 1.473204 -0.528941 6 17 0 0.042520 0.000000 2.789860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.357158 0.000000 3 H 1.072765 1.891085 0.000000 4 Cl 1.737791 2.477632 2.373741 0.000000 5 Cl 1.737791 2.477632 2.373741 2.946409 0.000000 6 Cl 2.848657 1.492438 3.213838 3.733030 3.733030 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 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 6 0 0.701874 0.068205 0.000000 2 1 0 -0.465225 0.760852 0.000000 3 1 0 1.423137 0.862311 0.000000 4 17 0 0.701874 -0.853525 1.473204 5 17 0 0.701874 -0.853525 -1.473204 6 17 0 -1.707815 1.587496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1258358 1.7556403 1.1759615 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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') 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") Beta Orbitals: Occupied (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") 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') The electronic state is 2-A'. Alpha occ. eigenvalues -- -104.27613-104.27595-104.23646 -11.35960 -10.58071 Alpha occ. eigenvalues -- -10.58069 -10.53957 -8.04634 -8.04622 -8.04313 Alpha occ. eigenvalues -- -8.04302 -8.04214 -8.04202 -8.01600 -7.99958 Alpha occ. eigenvalues -- -7.99957 -1.24904 -1.13654 -1.11001 -0.92980 Alpha occ. eigenvalues -- -0.72019 -0.67878 -0.63390 -0.54796 -0.50958 Alpha occ. eigenvalues -- -0.49518 -0.48186 -0.47201 -0.46978 -0.41525 Alpha virt. eigenvalues -- 0.13024 0.19095 0.25307 0.29001 0.58098 Alpha virt. eigenvalues -- 0.65391 0.65456 0.71583 0.72458 0.72969 Alpha virt. eigenvalues -- 0.75062 0.76699 0.77721 0.81246 0.82430 Alpha virt. eigenvalues -- 0.85219 0.85572 0.92454 0.95136 1.07095 Alpha virt. eigenvalues -- 1.07759 1.09480 1.09796 1.09933 1.10037 Alpha virt. eigenvalues -- 1.11481 1.14361 1.14383 1.23033 1.26159 Alpha virt. eigenvalues -- 1.30475 1.33515 1.39054 1.41363 1.42534 Alpha virt. eigenvalues -- 1.50591 2.24871 4.26805 4.32373 4.32686 Beta occ. eigenvalues -- -104.27573-104.27555-104.22990 -11.33998 -10.58029 Beta occ. eigenvalues -- -10.58027 -10.53310 -8.04720 -8.04712 -8.04189 Beta occ. eigenvalues -- -8.04177 -8.04048 -8.04041 -7.99602 -7.99601 Beta occ. eigenvalues -- -7.98761 -1.22576 -1.13220 -1.05435 -0.88352 Beta occ. eigenvalues -- -0.67436 -0.63247 -0.62214 -0.50040 -0.49260 Beta occ. eigenvalues -- -0.48139 -0.48064 -0.45965 -0.45744 Beta virt. eigenvalues -- -0.03528 0.14952 0.21096 0.26568 0.33352 Beta virt. eigenvalues -- 0.58173 0.65462 0.67331 0.72316 0.72827 Beta virt. eigenvalues -- 0.73659 0.76191 0.77795 0.77933 0.82455 Beta virt. eigenvalues -- 0.85759 0.86179 0.86691 0.96206 0.97457 Beta virt. eigenvalues -- 1.07642 1.08216 1.10019 1.10420 1.11446 Beta virt. eigenvalues -- 1.14838 1.14904 1.14995 1.15386 1.23819 Beta virt. eigenvalues -- 1.26625 1.32992 1.34397 1.41802 1.41903 Beta virt. eigenvalues -- 1.43438 1.49362 2.27092 4.26937 4.32800 Beta virt. eigenvalues -- 4.33646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.883739 0.029344 0.349299 0.159655 0.159655 -0.086921 2 H 0.029344 0.780855 -0.022501 -0.045396 -0.045396 0.121904 3 H 0.349299 -0.022501 0.418228 -0.040393 -0.040393 0.000449 4 Cl 0.159655 -0.045396 -0.040393 16.921813 -0.072178 0.005078 5 Cl 0.159655 -0.045396 -0.040393 -0.072178 16.921813 0.005078 6 Cl -0.086921 0.121904 0.000449 0.005078 0.005078 17.118982 Mulliken atomic charges: 1 1 C -0.494772 2 H 0.181190 3 H 0.335311 4 Cl 0.071420 5 Cl 0.071420 6 Cl -0.164570 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021730 4 Cl 0.071420 5 Cl 0.071420 6 Cl -0.164570 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.980315 0.082285 -0.033333 -0.099088 -0.099088 -0.094184 2 H 0.082285 -0.381619 0.009279 0.006567 0.006567 0.023874 3 H -0.033333 0.009279 -0.026298 0.004668 0.004668 0.002627 4 Cl -0.099088 0.006567 0.004668 0.079474 0.007949 0.007697 5 Cl -0.099088 0.006567 0.004668 0.007949 0.079474 0.007697 6 Cl -0.094184 0.023874 0.002627 0.007697 0.007697 0.592280 Mulliken atomic spin densities: 1 1 C 0.736908 2 H -0.253047 3 H -0.038389 4 Cl 0.007269 5 Cl 0.007269 6 Cl 0.539991 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 868.9395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2370 Y= -0.0724 Z= 0.0000 Tot= 2.2382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3773 YY= -47.0770 ZZ= -46.0550 XY= 3.1238 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1258 YY= -0.5739 ZZ= 0.4481 XY= 3.1238 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5990 YYY= -4.9708 ZZZ= 0.0000 XYY= 2.7093 XXY= 1.4167 XXZ= 0.0000 XZZ= 0.6037 YZZ= -5.5499 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.7384 YYYY= -366.4932 ZZZZ= -358.3742 XXXY= 146.8162 XXXZ= 0.0000 YYYX= 149.7830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.7799 XXZZ= -129.2799 YYZZ= -115.6317 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 47.9903 N-N= 2.441547781908D+02 E-N=-5.743040291074D+03 KE= 2.099413703819D+03 Symmetry A' KE= 1.347854364263D+03 Symmetry A" KE= 7.515593395558D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.25283 284.23352 101.42158 94.81010 2 H(1) -0.05928 -264.95604 -94.54290 -88.37982 3 H(2) -0.00922 -6.32563 -2.25714 -2.11000 4 Cl(35) 0.01640 7.19163 2.56615 2.39887 5 Cl(35) 0.01640 7.19163 2.56615 2.39887 6 Cl(35) 0.01719 7.53670 2.68928 2.51397 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.488599 -0.166378 -0.322222 2 Atom 0.112690 -0.011937 -0.100753 3 Atom 0.019465 0.028823 -0.048288 4 Atom 0.366125 -0.011380 -0.354745 5 Atom 0.366125 -0.011380 -0.354745 6 Atom 1.776889 -0.212270 -1.564619 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.346921 0.000000 0.000000 2 Atom -0.137018 0.000000 0.000000 3 Atom 0.040244 0.000000 0.000000 4 Atom -0.326849 0.238329 0.071251 5 Atom -0.326849 -0.238329 -0.071251 6 Atom -2.124455 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3222 -43.239 -15.429 -14.423 0.0000 0.0000 1.0000 1 C(13) Bbb -0.3160 -42.400 -15.129 -14.143 0.3959 0.9183 0.0000 Bcc 0.6382 85.639 30.558 28.566 0.9183 -0.3959 0.0000 Baa -0.1008 -53.757 -19.182 -17.931 0.0000 0.0000 1.0000 2 H(1) Bbb -0.1001 -53.433 -19.066 -17.823 0.5413 0.8408 0.0000 Bcc 0.2009 107.190 38.248 35.755 0.8408 -0.5413 0.0000 Baa -0.0483 -3.955 -1.411 -1.319 0.0000 0.0000 1.0000 3 H(2) Bbb -0.0164 -1.341 -0.478 -0.447 0.7468 -0.6650 0.0000 Bcc 0.0647 5.296 1.890 1.767 0.6650 0.7468 0.0000 Baa -0.4939 -25.849 -9.223 -8.622 -0.3786 -0.3810 0.8435 4 Cl(35) Bbb -0.0933 -4.884 -1.743 -1.629 0.3118 0.8056 0.5038 Bcc 0.5872 30.733 10.966 10.251 0.8715 -0.4537 0.1862 Baa -0.4939 -25.849 -9.223 -8.622 0.3786 0.3810 0.8435 5 Cl(35) Bbb -0.0933 -4.884 -1.743 -1.629 0.3118 0.8056 -0.5038 Bcc 0.5872 30.733 10.966 10.251 0.8715 -0.4537 -0.1862 Baa -1.5646 -81.888 -29.220 -27.315 0.0000 0.0000 1.0000 6 Cl(35) Bbb -1.5634 -81.826 -29.198 -27.294 0.5367 0.8438 0.0000 Bcc 3.1280 163.715 58.418 54.609 0.8438 -0.5367 0.0000 --------------------------------------------------------------------------------- B after Tr= -0.865383 0.000000 0.977716 Rot= 0.617878 -0.617878 -0.343842 0.343842 Ang= 103.68 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 Cl,1,B5,3,A4,2,D3,0 Variables: B1=1.35715773 B2=1.07276543 B3=1.73779078 B4=1.73779078 B5=2.84865657 A1=101.55976681 A2=105.70589477 A3=105.70589477 A4=100.0168099 D1=118.28219616 D2=-118.28219616 D3=0. 1|1|UNPC-CHWS-140|FTS|UHF|3-21G*|C1H2Cl3(2)|JG1208|16-Feb-2012|0||# op t=(calcfc,ts,noeigen) freq hf/3-21g* geom=connectivity||Structure B TS ||0,2|C,-0.0316973824,0.,-0.0578300045|H,-0.0328825111,0.,1.2993272104 |H,1.0194956156,0.,-0.2718836166|Cl,-0.8239347214,-1.4732043786,-0.528 9410758|Cl,-0.8239347214,1.4732043786,-0.5289410758|Cl,0.0425200533,0. ,2.7898595869||Version=IA32W-G09RevB.01|State=2-A'|HF=-1410.9348296|S2 =0.794538|S2-1=0.|S2A=0.750784|RMSD=9.108e-009|RMSF=6.517e-005|Dipole= 0.425355,0.,-0.7710227|Quadrupole=1.7498117,0.3331645,-2.0829763,0.,-1 .3375685,0.|PG=CS [SG(C1H2Cl1),X(Cl2)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 21:30:22 2012. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UHF/3-21G* Freq --------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,116=2/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; -------------- Structure B TS -------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\jg1208\Computational Labs 2012\Module 3\Optional\Structure B\jg_structureb_ts.chk Charge = 0 Multiplicity = 2 C,0,-0.0316973824,0.,-0.0578300045 H,0,-0.0328825111,0.,1.2993272104 H,0,1.0194956156,0.,-0.2718836166 Cl,0,-0.8239347214,-1.4732043786,-0.5289410758 Cl,0,-0.8239347214,1.4732043786,-0.5289410758 Cl,0,0.0425200533,0.,2.7898595869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3572 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0728 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7378 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.7378 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4924 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 101.5598 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7059 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 105.7059 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.118 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 113.118 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 115.9346 calculate D2E/DX2 analytically ! ! A7 L(1,2,6,4,-1) 181.3295 calculate D2E/DX2 analytically ! ! A8 L(1,2,6,4,-2) 176.0553 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -110.2663 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 110.2663 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -116.7078 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 133.026 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031697 0.000000 -0.057830 2 1 0 -0.032883 0.000000 1.299327 3 1 0 1.019496 0.000000 -0.271884 4 17 0 -0.823935 -1.473204 -0.528941 5 17 0 -0.823935 1.473204 -0.528941 6 17 0 0.042520 0.000000 2.789860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.357158 0.000000 3 H 1.072765 1.891085 0.000000 4 Cl 1.737791 2.477632 2.373741 0.000000 5 Cl 1.737791 2.477632 2.373741 2.946409 0.000000 6 Cl 2.848657 1.492438 3.213838 3.733030 3.733030 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 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 6 0 0.701874 0.068205 0.000000 2 1 0 -0.465225 0.760852 0.000000 3 1 0 1.423137 0.862311 0.000000 4 17 0 0.701874 -0.853525 1.473204 5 17 0 0.701874 -0.853525 -1.473204 6 17 0 -1.707815 1.587496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1258358 1.7556403 1.1759615 Standard basis: 3-21G* (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 120 primitive gaussians, 70 cartesian basis functions 30 alpha electrons 29 beta electrons nuclear repulsion energy 244.1547781908 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 44 26 NBsUse= 70 1.00D-06 NBFU= 44 26 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\jg1208\Computational Labs 2012\Module 3\Optional\Structure B\jg_structureb_ts.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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') 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") Beta Orbitals: Occupied (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") 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7945 S= 0.5220 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. Keep R1 and R2 ints in memory in canonical form, NReq=7031470. SCF Done: E(UHF) = -1410.93482960 A.U. after 1 cycles Convg = 0.1735D-08 -V/T = 2.0075 = 0.0000 = 0.0000 = 0.5000 = 0.7945 S= 0.5220 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7945, after 0.7508 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 30 NBE= 29 NFC= 0 NFV= 0 NROrb= 70 NOA= 30 NOB= 29 NVA= 40 NVB= 41 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 and R2 ints in memory in canonical form, NReq=6998255. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 7.96D-14 3.33D-08 XBig12= 2.44D+01 2.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.96D-14 3.33D-08 XBig12= 1.52D+00 3.59D-01. 3 vectors produced by pass 2 Test12= 7.96D-14 3.33D-08 XBig12= 1.59D-01 1.19D-01. 3 vectors produced by pass 3 Test12= 7.96D-14 3.33D-08 XBig12= 1.29D-02 3.56D-02. 3 vectors produced by pass 4 Test12= 7.96D-14 3.33D-08 XBig12= 9.57D-04 1.05D-02. 3 vectors produced by pass 5 Test12= 7.96D-14 3.33D-08 XBig12= 3.39D-05 3.15D-03. 3 vectors produced by pass 6 Test12= 7.96D-14 3.33D-08 XBig12= 2.77D-06 6.33D-04. 3 vectors produced by pass 7 Test12= 7.96D-14 3.33D-08 XBig12= 1.83D-07 1.03D-04. 3 vectors produced by pass 8 Test12= 7.96D-14 3.33D-08 XBig12= 1.17D-08 2.56D-05. 3 vectors produced by pass 9 Test12= 7.96D-14 3.33D-08 XBig12= 5.82D-10 5.07D-06. 3 vectors produced by pass 10 Test12= 7.96D-14 3.33D-08 XBig12= 2.23D-11 1.21D-06. 3 vectors produced by pass 11 Test12= 7.96D-14 3.33D-08 XBig12= 1.07D-12 2.74D-07. 3 vectors produced by pass 12 Test12= 7.96D-14 3.33D-08 XBig12= 5.12D-14 5.41D-08. Inverted reduced A of dimension 39 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=6998327. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 1.33D-14 5.56D-09 XBig12= 1.24D-01 1.46D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.33D-14 5.56D-09 XBig12= 4.41D-03 2.60D-02. 15 vectors produced by pass 2 Test12= 1.33D-14 5.56D-09 XBig12= 2.05D-04 4.22D-03. 15 vectors produced by pass 3 Test12= 1.33D-14 5.56D-09 XBig12= 8.94D-06 6.14D-04. 15 vectors produced by pass 4 Test12= 1.33D-14 5.56D-09 XBig12= 3.39D-07 1.59D-04. 15 vectors produced by pass 5 Test12= 1.33D-14 5.56D-09 XBig12= 6.00D-09 1.54D-05. 15 vectors produced by pass 6 Test12= 1.33D-14 5.56D-09 XBig12= 1.49D-10 3.43D-06. 15 vectors produced by pass 7 Test12= 1.33D-14 5.56D-09 XBig12= 2.59D-12 3.40D-07. 8 vectors produced by pass 8 Test12= 1.33D-14 5.56D-09 XBig12= 4.26D-14 3.24D-08. Inverted reduced A of dimension 128 with in-core refinement. Isotropic polarizability for W= 0.000000 45.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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') 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") Beta Orbitals: Occupied (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") 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') The electronic state is 2-A'. Alpha occ. eigenvalues -- -104.27613-104.27595-104.23646 -11.35960 -10.58071 Alpha occ. eigenvalues -- -10.58069 -10.53957 -8.04634 -8.04622 -8.04313 Alpha occ. eigenvalues -- -8.04302 -8.04214 -8.04202 -8.01600 -7.99958 Alpha occ. eigenvalues -- -7.99957 -1.24904 -1.13654 -1.11001 -0.92980 Alpha occ. eigenvalues -- -0.72019 -0.67878 -0.63390 -0.54796 -0.50958 Alpha occ. eigenvalues -- -0.49518 -0.48186 -0.47201 -0.46978 -0.41525 Alpha virt. eigenvalues -- 0.13024 0.19095 0.25307 0.29001 0.58098 Alpha virt. eigenvalues -- 0.65391 0.65456 0.71583 0.72458 0.72969 Alpha virt. eigenvalues -- 0.75062 0.76699 0.77721 0.81246 0.82430 Alpha virt. eigenvalues -- 0.85219 0.85572 0.92454 0.95136 1.07095 Alpha virt. eigenvalues -- 1.07759 1.09480 1.09796 1.09933 1.10037 Alpha virt. eigenvalues -- 1.11481 1.14361 1.14383 1.23033 1.26159 Alpha virt. eigenvalues -- 1.30475 1.33515 1.39054 1.41363 1.42534 Alpha virt. eigenvalues -- 1.50591 2.24871 4.26805 4.32373 4.32686 Beta occ. eigenvalues -- -104.27573-104.27555-104.22990 -11.33998 -10.58029 Beta occ. eigenvalues -- -10.58027 -10.53310 -8.04720 -8.04712 -8.04189 Beta occ. eigenvalues -- -8.04177 -8.04048 -8.04041 -7.99602 -7.99601 Beta occ. eigenvalues -- -7.98761 -1.22576 -1.13220 -1.05435 -0.88352 Beta occ. eigenvalues -- -0.67436 -0.63247 -0.62214 -0.50040 -0.49260 Beta occ. eigenvalues -- -0.48139 -0.48064 -0.45965 -0.45744 Beta virt. eigenvalues -- -0.03528 0.14952 0.21096 0.26568 0.33352 Beta virt. eigenvalues -- 0.58173 0.65462 0.67331 0.72316 0.72827 Beta virt. eigenvalues -- 0.73659 0.76191 0.77795 0.77933 0.82455 Beta virt. eigenvalues -- 0.85759 0.86179 0.86691 0.96206 0.97457 Beta virt. eigenvalues -- 1.07642 1.08216 1.10019 1.10420 1.11446 Beta virt. eigenvalues -- 1.14838 1.14904 1.14995 1.15386 1.23819 Beta virt. eigenvalues -- 1.26625 1.32992 1.34397 1.41802 1.41903 Beta virt. eigenvalues -- 1.43438 1.49362 2.27092 4.26937 4.32800 Beta virt. eigenvalues -- 4.33646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.883739 0.029344 0.349299 0.159655 0.159655 -0.086921 2 H 0.029344 0.780855 -0.022501 -0.045396 -0.045396 0.121904 3 H 0.349299 -0.022501 0.418228 -0.040393 -0.040393 0.000449 4 Cl 0.159655 -0.045396 -0.040393 16.921813 -0.072178 0.005078 5 Cl 0.159655 -0.045396 -0.040393 -0.072178 16.921813 0.005078 6 Cl -0.086921 0.121904 0.000449 0.005078 0.005078 17.118982 Mulliken atomic charges: 1 1 C -0.494772 2 H 0.181190 3 H 0.335311 4 Cl 0.071420 5 Cl 0.071420 6 Cl -0.164570 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021730 4 Cl 0.071420 5 Cl 0.071420 6 Cl -0.164570 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.980315 0.082285 -0.033333 -0.099088 -0.099088 -0.094184 2 H 0.082285 -0.381619 0.009279 0.006567 0.006567 0.023874 3 H -0.033333 0.009279 -0.026298 0.004668 0.004668 0.002627 4 Cl -0.099088 0.006567 0.004668 0.079474 0.007949 0.007697 5 Cl -0.099088 0.006567 0.004668 0.007949 0.079474 0.007697 6 Cl -0.094184 0.023874 0.002627 0.007697 0.007697 0.592280 Mulliken atomic spin densities: 1 1 C 0.736908 2 H -0.253047 3 H -0.038389 4 Cl 0.007269 5 Cl 0.007269 6 Cl 0.539991 Sum of Mulliken atomic spin densities = 1.00000 APT atomic charges: 1 1 C 1.093456 2 H -0.390664 3 H -0.041980 4 Cl -0.332484 5 Cl -0.332484 6 Cl 0.004155 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.660812 2 H 0.000000 3 H 0.000000 4 Cl -0.332484 5 Cl -0.332484 6 Cl 0.004155 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 868.9395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2370 Y= -0.0724 Z= 0.0000 Tot= 2.2382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3773 YY= -47.0770 ZZ= -46.0550 XY= 3.1238 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1258 YY= -0.5739 ZZ= 0.4481 XY= 3.1238 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5990 YYY= -4.9708 ZZZ= 0.0000 XYY= 2.7093 XXY= 1.4167 XXZ= 0.0000 XZZ= 0.6037 YZZ= -5.5499 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.7384 YYYY= -366.4932 ZZZZ= -358.3742 XXXY= 146.8162 XXXZ= 0.0000 YYYX= 149.7830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.7799 XXZZ= -129.2799 YYZZ= -115.6317 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 47.9903 N-N= 2.441547781908D+02 E-N=-5.743040291520D+03 KE= 2.099413704051D+03 Symmetry A' KE= 1.347854364395D+03 Symmetry A" KE= 7.515593396557D+02 Exact polarizability: 47.892 -20.500 44.750 0.000 0.000 44.839 Approx polarizability: 34.025 -9.193 33.975 0.000 0.000 39.197 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.25283 284.23362 101.42162 94.81013 2 H(1) -0.05928 -264.95611 -94.54292 -88.37984 3 H(2) -0.00922 -6.32563 -2.25714 -2.11000 4 Cl(35) 0.01640 7.19164 2.56615 2.39887 5 Cl(35) 0.01640 7.19164 2.56615 2.39887 6 Cl(35) 0.01719 7.53669 2.68928 2.51397 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.488599 -0.166378 -0.322222 2 Atom 0.112690 -0.011937 -0.100753 3 Atom 0.019465 0.028823 -0.048288 4 Atom 0.366125 -0.011380 -0.354745 5 Atom 0.366125 -0.011380 -0.354745 6 Atom 1.776889 -0.212270 -1.564619 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.346921 0.000000 0.000000 2 Atom -0.137018 0.000000 0.000000 3 Atom 0.040244 0.000000 0.000000 4 Atom -0.326849 0.238329 0.071252 5 Atom -0.326849 -0.238329 -0.071252 6 Atom -2.124455 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3222 -43.239 -15.429 -14.423 0.0000 0.0000 1.0000 1 C(13) Bbb -0.3160 -42.400 -15.129 -14.143 0.3959 0.9183 0.0000 Bcc 0.6382 85.639 30.558 28.566 0.9183 -0.3959 0.0000 Baa -0.1008 -53.757 -19.182 -17.931 0.0000 0.0000 1.0000 2 H(1) Bbb -0.1001 -53.433 -19.066 -17.823 0.5413 0.8408 0.0000 Bcc 0.2009 107.190 38.248 35.755 0.8408 -0.5413 0.0000 Baa -0.0483 -3.955 -1.411 -1.319 0.0000 0.0000 1.0000 3 H(2) Bbb -0.0164 -1.341 -0.478 -0.447 0.7468 -0.6650 0.0000 Bcc 0.0647 5.296 1.890 1.767 0.6650 0.7468 0.0000 Baa -0.4939 -25.849 -9.224 -8.622 -0.3786 -0.3810 0.8435 4 Cl(35) Bbb -0.0933 -4.884 -1.743 -1.629 0.3118 0.8056 0.5038 Bcc 0.5872 30.733 10.966 10.251 0.8715 -0.4537 0.1862 Baa -0.4939 -25.849 -9.224 -8.622 0.3786 0.3810 0.8435 5 Cl(35) Bbb -0.0933 -4.884 -1.743 -1.629 0.3118 0.8056 -0.5038 Bcc 0.5872 30.733 10.966 10.251 0.8715 -0.4537 -0.1862 Baa -1.5646 -81.888 -29.220 -27.315 0.0000 0.0000 1.0000 6 Cl(35) Bbb -1.5634 -81.826 -29.198 -27.294 0.5367 0.8438 0.0000 Bcc 3.1280 163.715 58.418 54.609 0.8438 -0.5367 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----2257.6854 -5.3360 -3.0113 -1.7958 -0.0029 -0.0002 Low frequencies --- 0.0019 100.4507 162.2049 ****** 1 imaginary frequencies (negative Signs) ****** 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 A' A" A' Frequencies -- -2257.6854 100.4504 162.2048 Red. masses -- 1.0832 23.2303 10.6969 Frc consts -- 3.2529 0.1381 0.1658 IR Inten -- 1757.7520 1.2635 1.4704 Raman Activ -- 2429.1650 6.1641 8.1588 Depolar (P) -- 0.3784 0.7500 0.5163 Depolar (U) -- 0.5490 0.8571 0.6810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.00 0.00 0.00 0.32 -0.30 -0.08 0.00 2 1 0.84 -0.54 0.00 0.00 0.00 0.42 -0.48 -0.23 0.00 3 1 0.05 -0.04 0.00 0.00 0.00 0.32 -0.58 0.18 0.00 4 17 0.00 0.00 0.00 0.34 -0.29 0.14 0.18 -0.14 -0.03 5 17 0.00 0.00 0.00 -0.34 0.29 0.14 0.18 -0.14 0.03 6 17 -0.01 0.01 0.00 0.00 0.00 -0.42 -0.22 0.30 0.00 4 5 6 A' A' A' Frequencies -- 314.0824 386.5119 736.0402 Red. masses -- 11.1705 4.7134 5.7185 Frc consts -- 0.6492 0.4149 1.8253 IR Inten -- 2.2500 3.0508 27.5688 Raman Activ -- 5.5517 17.9549 12.4676 Depolar (P) -- 0.7311 0.1854 0.6738 Depolar (U) -- 0.8447 0.3128 0.8051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.31 0.00 0.31 -0.06 0.00 0.12 0.46 0.00 2 1 -0.29 -0.47 0.00 0.30 0.35 0.00 -0.10 0.04 0.00 3 1 -0.53 -0.09 0.00 0.69 -0.40 0.00 -0.22 0.82 0.00 4 17 0.02 0.07 0.33 0.01 -0.03 0.11 -0.02 -0.10 0.11 5 17 0.02 0.07 -0.33 0.01 -0.03 -0.11 -0.02 -0.10 -0.11 6 17 0.09 -0.02 0.00 -0.17 0.08 0.00 0.02 -0.01 0.00 7 8 9 A" A' A" Frequencies -- 824.5480 876.1775 1018.7776 Red. masses -- 5.0600 2.8603 2.3602 Frc consts -- 2.0269 1.2937 1.4433 IR Inten -- 93.8757 9.7840 63.9200 Raman Activ -- 6.5029 85.5921 0.8612 Depolar (P) -- 0.7500 0.4336 0.7500 Depolar (U) -- 0.8571 0.6049 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.44 0.28 -0.20 0.00 0.00 0.00 -0.23 2 1 0.00 0.00 0.23 0.03 -0.68 0.00 0.00 0.00 -0.46 3 1 0.00 0.00 0.84 -0.44 0.47 0.00 0.00 0.00 0.86 4 17 0.01 0.08 -0.10 -0.02 0.02 -0.02 0.01 0.00 0.02 5 17 -0.01 -0.08 -0.10 -0.02 0.02 0.02 -0.01 0.00 0.02 6 17 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 10 11 12 A" A' A' Frequencies -- 1168.9575 1180.9847 2475.6382 Red. masses -- 1.1164 1.1496 2.3107 Frc consts -- 0.8988 0.9447 8.3438 IR Inten -- 13.3528 4.3107 6.0200 Raman Activ -- 10.6154 3.2070 46.5820 Depolar (P) -- 0.7500 0.6288 0.1901 Depolar (U) -- 0.8571 0.7721 0.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.01 -0.07 0.00 -0.11 -0.13 0.00 2 1 0.00 0.00 0.99 0.57 0.76 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.13 -0.25 0.16 0.00 0.67 0.72 0.00 4 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 2.01410 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 119.92849 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 577.362761027.967501534.69417 X 0.71425 0.00000 0.69989 Y -0.69989 0.00000 0.71425 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15002 0.08426 0.05644 Rotational constants (GHZ): 3.12584 1.75564 1.17596 1 imaginary frequencies ignored. Zero-point vibrational energy 55293.6 (Joules/Mol) 13.21549 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.53 233.38 451.89 556.10 1059.00 (Kelvin) 1186.34 1260.62 1465.79 1681.87 1699.17 3561.89 Zero-point correction= 0.021060 (Hartree/Particle) Thermal correction to Energy= 0.026276 Thermal correction to Enthalpy= 0.027220 Thermal correction to Gibbs Free Energy= -0.010339 Sum of electronic and zero-point Energies= -1410.913769 Sum of electronic and thermal Energies= -1410.908554 Sum of electronic and thermal Enthalpies= -1410.907610 Sum of electronic and thermal Free Energies= -1410.945168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.488 15.654 79.048 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.260 Rotational 0.889 2.981 28.301 Vibrational 14.711 9.692 9.110 Vibration 1 0.604 1.949 3.446 Vibration 2 0.622 1.889 2.524 Vibration 3 0.702 1.647 1.341 Vibration 4 0.755 1.499 1.014 Q Log10(Q) Ln(Q) Total Bot 0.569449D+05 4.755455 10.949840 Total V=0 0.276993D+15 14.442468 33.255012 Vib (Bot) 0.161441D-08 -8.791985 -20.244294 Vib (Bot) 1 0.204290D+01 0.310247 0.714369 Vib (Bot) 2 0.124551D+01 0.095347 0.219545 Vib (Bot) 3 0.600616D+00 -0.221403 -0.509800 Vib (Bot) 4 0.465647D+00 -0.331943 -0.764328 Vib (V=0) 0.785287D+01 0.895028 2.060879 Vib (V=0) 1 0.260320D+01 0.415507 0.956740 Vib (V=0) 2 0.184212D+01 0.265319 0.610919 Vib (V=0) 3 0.128150D+01 0.107718 0.248030 Vib (V=0) 4 0.118325D+01 0.073076 0.168263 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.516225D+08 7.712839 17.759467 Rotational 0.341642D+06 5.533571 12.741519 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053278 0.000000000 -0.000060566 2 1 0.000007619 0.000000000 0.000196492 3 1 0.000014051 0.000000000 0.000006941 4 17 -0.000035830 -0.000092728 -0.000020348 5 17 -0.000035830 0.000092728 -0.000020348 6 17 -0.000003288 0.000000000 -0.000102171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196492 RMS 0.000065176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102206 RMS 0.000049192 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00939 R2 0.00238 0.39905 R3 0.01591 0.00245 0.25020 R4 0.01592 0.00244 0.02560 0.25021 R5 0.12073 0.00049 -0.00776 -0.00776 0.05516 A1 0.00570 0.00204 -0.00302 -0.00663 -0.00280 A2 0.00410 -0.00097 0.00630 -0.01511 -0.00215 A3 0.00839 -0.00246 -0.01444 0.00618 -0.00437 A4 -0.00048 0.00044 0.01180 -0.02302 0.00012 A5 -0.00716 0.00134 -0.02117 0.01543 0.00352 A6 -0.00667 -0.00053 0.01750 0.01908 0.00369 A7 -0.00016 0.00079 -0.00150 0.00058 -0.00021 A8 0.00045 -0.00109 0.00015 0.00095 0.00029 D1 -0.00880 -0.00207 -0.00535 0.02679 0.00446 D2 0.00814 0.00164 -0.02132 0.00270 -0.00414 D3 -0.00713 0.00318 -0.00772 0.00389 0.00361 D4 -0.01527 0.00154 0.01360 0.00120 0.00775 A1 A2 A3 A4 A5 A1 0.01556 A2 -0.00753 0.04305 A3 -0.01369 -0.02326 0.07667 A4 -0.01002 0.00538 0.03288 0.07167 A5 -0.01340 0.02808 -0.02669 -0.03160 0.10033 A6 0.02734 -0.04173 -0.03742 -0.06058 -0.05664 A7 0.00009 0.00352 -0.00405 -0.00069 0.00000 A8 0.00029 0.00133 -0.00208 0.00023 0.00088 D1 -0.00956 -0.01765 0.01411 -0.02397 0.01456 D2 0.00457 -0.00903 0.01450 -0.00789 0.01517 D3 0.00346 -0.01429 -0.00271 0.00464 0.01504 D4 -0.00111 -0.00526 -0.01721 0.01253 -0.00013 A6 A7 A8 D1 D2 A6 0.15311 A7 0.00100 0.04254 A8 -0.00069 0.00063 0.01773 D1 0.01878 -0.00176 -0.00119 0.03211 D2 -0.01457 -0.00216 -0.00042 0.00326 0.02044 D3 -0.00805 -0.00216 0.00015 0.00178 0.00945 D4 0.00652 -0.00001 0.00057 -0.00148 -0.01099 D3 D4 D3 0.02415 D4 0.01470 0.02569 ITU= 0 Eigenvalues --- -0.09774 0.01758 0.03437 0.04147 0.05732 Eigenvalues --- 0.07717 0.14923 0.15608 0.21575 0.24425 Eigenvalues --- 0.29230 0.39927 Eigenvectors required to have negative eigenvalues: R1 R5 D4 D1 D2 1 -0.75801 0.61956 -0.11659 -0.07449 0.07152 A1 R4 R3 D3 A5 1 0.05770 0.05470 0.05287 -0.04507 -0.04241 Angle between quadratic step and forces= 101.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021721 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56466 0.00009 0.00000 -0.00098 -0.00098 2.56367 R2 2.02723 0.00001 0.00000 0.00003 0.00003 2.02726 R3 3.28395 0.00010 0.00000 0.00048 0.00048 3.28442 R4 3.28395 0.00010 0.00000 0.00048 0.00048 3.28442 R5 2.82030 -0.00010 0.00000 0.00059 0.00059 2.82089 A1 1.77255 0.00000 0.00000 0.00029 0.00029 1.77285 A2 1.84492 -0.00001 0.00000 0.00008 0.00008 1.84499 A3 1.84492 -0.00001 0.00000 0.00008 0.00008 1.84499 A4 1.97428 -0.00001 0.00000 -0.00016 -0.00016 1.97412 A5 1.97428 -0.00001 0.00000 -0.00016 -0.00016 1.97412 A6 2.02344 0.00003 0.00000 -0.00003 -0.00003 2.02341 A7 3.16480 0.00000 0.00000 0.00006 0.00006 3.16486 A8 3.07274 0.00000 0.00000 -0.00018 -0.00018 3.07256 D1 -1.92451 0.00001 0.00000 -0.00032 -0.00032 -1.92482 D2 1.92451 -0.00001 0.00000 0.00032 0.00032 1.92482 D3 -2.03694 0.00000 0.00000 -0.00014 -0.00014 -2.03707 D4 2.32174 0.00001 0.00000 -0.00045 -0.00045 2.32129 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy= 3.172915D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3572 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0728 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7378 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.7378 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.4924 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 101.5598 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7059 -DE/DX = 0.0 ! ! A3 A(2,1,5) 105.7059 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.118 -DE/DX = 0.0 ! ! A5 A(3,1,5) 113.118 -DE/DX = 0.0 ! ! A6 A(4,1,5) 115.9346 -DE/DX = 0.0 ! ! A7 L(1,2,6,4,-1) 181.3295 -DE/DX = 0.0 ! ! A8 L(1,2,6,4,-2) 176.0553 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -110.2663 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 110.2663 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -116.7078 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 133.026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-140|Freq|UHF|3-21G*|C1H2Cl3(2)|JG1208|16-Feb-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UHF/3-21G* Freq||Structur e B TS||0,2|C,-0.0316973824,0.,-0.0578300045|H,-0.0328825111,0.,1.2993 272104|H,1.0194956156,0.,-0.2718836166|Cl,-0.8239347214,-1.4732043786, -0.5289410758|Cl,-0.8239347214,1.4732043786,-0.5289410758|Cl,0.0425200 533,0.,2.7898595869||Version=IA32W-G09RevB.01|State=2-A'|HF=-1410.9348 296|S2=0.794538|S2-1=0.|S2A=0.750784|RMSD=1.735e-009|RMSF=6.518e-005|Z eroPoint=0.0210602|Thermal=0.0262755|Dipole=0.425355,0.,-0.7710227|Dip oleDeriv=0.3741416,0.,0.5084152,0.,1.3566268,0.,0.3139777,0.,1.5495991 ,0.0731062,0.,-0.079118,0.,0.0022536,0.,-0.1771033,0.,-1.2473515,0.051 274,0.,-0.0961739,0.,-0.069648,0.,-0.0246019,0.,-0.1075651,-0.1566935, -0.19291,-0.1776044,-0.1353546,-0.555355,-0.3029943,-0.0869445,-0.1496 283,-0.2854028,-0.1566935,0.19291,-0.1776044,0.1353546,-0.555355,0.302 9943,-0.0869445,0.1496283,-0.2854028,-0.1851347,0.,0.0220855,0.,-0.178 5223,0.,0.0616164,0.,0.3761232|Polar=27.5590246,0.,44.8391244,8.409184 4,0.,65.0830536|PolarDeriv=-2.221864,0.,2.8010133,1.008707,0.,-3.48863 96,0.,2.9180194,0.,0.,-1.1483974,0.,1.7034921,0.,0.6171689,2.9032744,0 .,16.3116202,-0.5543629,0.,-0.1148663,-2.2856959,0.,-3.7079537,0.,-0.5 096472,0.,0.,-2.5950375,0.,-0.6042849,0.,4.0780475,-6.7643894,0.,-50.5 171652,8.3938221,0.,0.7074706,-2.2332926,0.,2.7793661,0.,1.8315347,0., 0.,-1.3994268,0.,-1.1196665,0.,-0.6264108,1.4707679,0.,-3.3813355,-4.0 16554,-5.2607337,-1.7077647,-2.5903822,0.9038758,1.2166855,-0.4194363, -2.7380566,-13.7090268,0.3164303,-1.6579367,1.7880353,-0.2244105,-0.19 22748,-1.3442495,-1.7183591,-3.9760412,-4.8939036,-4.016554,5.2607337, -1.7077647,-2.5903822,-0.9038758,1.2166855,0.4194363,-2.7380566,13.709 0268,-0.3164303,-1.6579367,-1.7880353,-0.2244105,0.1922748,-1.3442495, -1.7183591,3.9760412,-4.8939036,2.4155126,0.,0.0219119,8.6910458,0.,1. 9838562,0.,1.2362063,0.,0.,8.458735,0.,0.4692803,0.,-1.3803065,5.82706 53,0.,47.3746877|HyperPolar=38.0261291,0.,18.9837059,0.,9.5615076,0.,9 0.6423466,63.3791601,0.,209.6745554|PG=CS [SG(C1H2Cl1),X(Cl2)]|NImag=1 ||0.55448514,0.,0.32261092,-0.05089148,0.,0.06730629,-0.02736369,0.,0. 01292400,0.04515247,0.,-0.02181035,0.,0.,0.04976471,0.02564039,0.,0.18 342737,-0.00881805,0.,-0.17674660,-0.37208072,0.,0.07047485,-0.0018187 9,0.,-0.00416452,0.38411537,0.,-0.04508375,0.,0.,0.00054076,0.,0.,0.06 741251,0.08356470,0.,-0.04238603,0.01749208,0.,-0.03009944,-0.07161061 ,0.,0.05590480,-0.07902164,-0.05359540,-0.01283260,-0.00284833,-0.0049 3266,-0.00812427,-0.00549149,-0.03026022,-0.01491397,0.07798582,-0.068 88724,-0.12939529,-0.02220422,-0.00602580,-0.00931092,-0.01678456,-0.0 0369236,-0.01153317,-0.00903172,0.08340621,0.19066074,-0.02423571,-0.0 3756792,-0.03189401,-0.01062132,-0.01635339,-0.02105868,0.00141326,0.0 0076875,0.00336599,0.03074941,0.04812641,0.03788795,-0.07902164,0.0535 9540,-0.01283260,-0.00284833,0.00493266,-0.00812427,-0.00549149,0.0302 6022,-0.01491397,0.00874365,-0.00528059,0.00243735,0.07798582,0.068887 24,-0.12939529,0.02220422,0.00602580,-0.00931092,0.01678456,0.00369236 ,-0.01153317,0.00903172,0.00528059,-0.04100183,0.00551951,-0.08340621, 0.19066074,-0.02423571,0.03756792,-0.03189401,-0.01062132,0.01635339,- 0.02105868,0.00141326,-0.00076875,0.00336599,0.00243735,-0.00551951,0. 00463542,0.03074941,-0.04812641,0.03788795,0.00300257,0.,-0.00684216,- 0.01027333,0.,0.00359071,0.00076712,0.,0.00038177,0.00063200,0.0004797 8,0.00025702,0.00063200,-0.00047978,0.00025702,0.00523965,0.,0.0030737 6,0.,0.,-0.00987327,0.,0.,0.00019681,0.,0.00010148,0.00058048,-0.00049 338,-0.00010148,0.00058048,0.00049338,0.,0.00544174,-0.00984220,0.,-0. 14455961,-0.00035538,0.,0.06553604,0.00247377,0.,0.00984871,0.00268408 ,0.00541360,0.00706333,0.00268408,-0.00541360,0.00706333,0.00235564,0. ,0.05504819||-0.00005328,0.,0.00006057,-0.00000762,0.,-0.00019649,-0.0 0001405,0.,-0.00000694,0.00003583,0.00009273,0.00002035,0.00003583,-0. 00009273,0.00002035,0.00000329,0.,0.00010217|||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 21:30:32 2012.