Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 880. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 10-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 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=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 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=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------------ 1,1-Dichloroethylene(CH2=CCl2) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00002 0. 0.4245 C -0.00007 0.00001 1.75359 Cl 1.4672 0.00003 -0.51991 Cl -1.46716 -0.00004 -0.52003 H 0.93292 0.00004 2.3052 H -0.93311 0. 2.30513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000020 0.000000 0.424496 2 6 0 -0.000071 0.000011 1.753591 3 17 0 1.467201 0.000031 -0.519906 4 17 0 -1.467158 -0.000037 -0.520026 5 1 0 0.932923 0.000037 2.305196 6 1 0 -0.933106 -0.000004 2.305126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329094 0.000000 3 Cl 1.744887 2.705859 0.000000 4 Cl 1.744883 2.705860 2.934359 0.000000 5 H 2.099384 1.083857 2.875179 3.707056 0.000000 6 H 2.099385 1.083857 3.707058 2.875185 1.866030 6 6 H 0.000000 Stoichiometry C2H2Cl2 Framework group C1[X(C2H2Cl2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 0.424496 -0.000002 2 6 0 0.000000 1.753591 0.000000 3 17 0 -1.467180 -0.519966 0.000000 4 17 0 1.467179 -0.519966 0.000000 5 1 0 -0.933017 2.305158 0.000001 6 1 0 0.933013 2.305164 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3931215 3.3182337 2.2902896 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000004397649 0.802181727858 -0.000004646051 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000004397649 0.802181727858 -0.000004646051 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000004397649 0.802181727858 -0.000004646051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000004397649 0.802181727858 -0.000004646051 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000000000000 3.313806170704 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.000000000000 3.313806170704 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.000000000000 3.313806170704 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000000000000 3.313806170704 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom Cl3 Shell 9 S 6 bf 31 - 31 -2.772567456207 -0.982593293688 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl3 Shell 10 SP 6 bf 32 - 35 -2.772567456207 -0.982593293688 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl3 Shell 11 SP 3 bf 36 - 39 -2.772567456207 -0.982593293688 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl3 Shell 12 SP 1 bf 40 - 43 -2.772567456207 -0.982593293688 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl3 Shell 13 D 1 bf 44 - 49 -2.772567456207 -0.982593293688 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom Cl4 Shell 14 S 6 bf 50 - 50 2.772566676494 -0.982593320454 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl4 Shell 15 SP 6 bf 51 - 54 2.772566676494 -0.982593320454 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl4 Shell 16 SP 3 bf 55 - 58 2.772566676494 -0.982593320454 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl4 Shell 17 SP 1 bf 59 - 62 2.772566676494 -0.982593320454 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl4 Shell 18 D 1 bf 63 - 68 2.772566676494 -0.982593320454 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom H5 Shell 19 S 3 bf 69 - 69 -1.763146732295 4.356117170809 0.000001921489 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 20 S 1 bf 70 - 70 -1.763146732295 4.356117170809 0.000001921489 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 71 - 71 1.763138774090 4.356127878241 0.000006119003 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 72 - 72 1.763138774090 4.356127878241 0.000006119003 0.1612777588D+00 0.1000000000D+01 There are 72 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. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 188.4929005171 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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 integrals in memory in canonical form, NReq= 4158744. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -997.775291042 A.U. after 14 cycles Convg = 0.2122D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3885387. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 17 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 113 with in-core refinement. Isotropic polarizability for W= 0.000000 39.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56909-101.56909 -10.31398 -10.21593 -9.48565 Alpha occ. eigenvalues -- -9.48564 -7.24998 -7.24998 -7.23965 -7.23964 Alpha occ. eigenvalues -- -7.23934 -7.23934 -0.92224 -0.84284 -0.75803 Alpha occ. eigenvalues -- -0.57617 -0.49877 -0.47657 -0.41006 -0.40945 Alpha occ. eigenvalues -- -0.34751 -0.33503 -0.31849 -0.26631 Alpha virt. eigenvalues -- -0.01686 -0.00636 0.03588 0.12094 0.19650 Alpha virt. eigenvalues -- 0.26228 0.31337 0.37561 0.40769 0.41074 Alpha virt. eigenvalues -- 0.41108 0.44886 0.46993 0.48015 0.50212 Alpha virt. eigenvalues -- 0.54102 0.60500 0.64567 0.67765 0.77530 Alpha virt. eigenvalues -- 0.81141 0.82237 0.82886 0.85231 0.85287 Alpha virt. eigenvalues -- 0.85697 0.92185 0.93622 0.96316 1.03560 Alpha virt. eigenvalues -- 1.07925 1.10299 1.26109 1.32064 1.45931 Alpha virt. eigenvalues -- 1.55456 1.85327 1.91763 1.95889 2.04494 Alpha virt. eigenvalues -- 2.24691 2.33205 2.59421 2.67111 3.97759 Alpha virt. eigenvalues -- 4.15019 4.27372 4.33857 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.56909-101.56909 -10.31398 -10.21593 -9.48565 1 1 C 1S 0.00000 0.00000 0.99292 -0.00482 0.00000 2 2S 0.00002 0.00014 0.04862 -0.00071 0.00001 3 2PX 0.00007 -0.00001 0.00000 0.00000 -0.00049 4 2PY 0.00000 -0.00003 -0.00091 -0.00052 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00002 -0.01405 0.00466 0.00001 7 3PX 0.00007 -0.00001 0.00000 0.00000 -0.00052 8 3PY -0.00001 -0.00006 0.00040 0.00247 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00006 -0.00930 -0.00019 -0.00002 11 4YY 0.00000 -0.00002 -0.00897 -0.00033 -0.00001 12 4ZZ 0.00000 -0.00003 -0.00925 -0.00008 0.00000 13 4XY 0.00007 -0.00001 0.00000 0.00000 0.00061 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00434 0.99268 0.00000 17 2S 0.00000 0.00002 -0.00039 0.04946 -0.00001 18 2PX -0.00002 0.00000 0.00000 0.00000 -0.00032 19 2PY 0.00000 0.00002 0.00019 -0.00033 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00003 0.00410 -0.01355 0.00002 22 3PX -0.00009 0.00001 0.00000 0.00000 0.00251 23 3PY 0.00000 0.00004 -0.00162 0.00143 -0.00003 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00001 -0.00021 -0.00950 0.00000 26 4YY 0.00000 -0.00002 -0.00004 -0.00919 0.00001 27 4ZZ 0.00000 -0.00002 -0.00015 -0.00983 0.00000 28 4XY 0.00004 -0.00001 0.00000 0.00000 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 Cl 1S -0.60807 0.78883 -0.00001 0.00000 0.19732 32 2S -0.00926 0.01201 -0.00001 -0.00003 -0.70867 33 2PX -0.00002 0.00004 0.00003 0.00000 -0.00338 34 2PY -0.00002 0.00002 0.00002 0.00001 -0.00228 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01288 -0.01663 0.00014 -0.00009 -0.05156 37 3PX 0.00001 -0.00004 -0.00001 -0.00003 -0.00097 38 3PY 0.00001 -0.00002 -0.00002 -0.00009 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0.00000 1.07656 40 4S 0.42718 0.00000 0.00000 0.00000 0.26935 41 4PX 0.00000 0.18553 0.00000 0.00000 0.00000 42 4PY 0.00000 0.00000 0.28842 0.00000 0.00000 43 4PZ 0.00000 0.00000 0.00000 0.35408 0.00000 44 5XX -0.00451 0.00000 0.00000 0.00000 -0.00844 45 5YY -0.01060 0.00000 0.00000 0.00000 -0.00326 46 5ZZ -0.01468 0.00000 0.00000 0.00000 -0.00056 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00002 -0.00035 0.00000 0.00000 0.00043 56 3PX -0.00035 -0.00238 0.00000 0.00000 -0.00139 57 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 59 4S 0.00043 -0.00139 0.00000 0.00000 0.00180 60 4PX -0.00252 -0.01674 0.00000 0.00000 -0.00037 61 4PY 0.00000 0.00000 0.00052 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 -0.00074 0.00000 63 5XX -0.00001 0.00005 0.00000 0.00000 -0.00027 64 5YY 0.00000 -0.00001 0.00000 0.00000 0.00007 65 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S -0.00001 0.00000 -0.00005 0.00000 0.00005 70 2S 0.00000 -0.00017 -0.00064 0.00000 0.00079 71 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 72 2S 0.00004 0.00011 0.00039 0.00000 -0.00006 41 42 43 44 45 41 4PX 0.12678 42 4PY 0.00000 0.22927 43 4PZ 0.00000 0.00000 0.30281 44 5XX 0.00000 0.00000 0.00000 0.00466 45 5YY 0.00000 0.00000 0.00000 0.00005 0.00170 46 5ZZ 0.00000 0.00000 0.00000 -0.00027 0.00022 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 Cl 1S -0.00001 0.00000 0.00000 0.00000 0.00000 51 2S 0.00016 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00043 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 55 3S -0.00252 0.00000 0.00000 -0.00001 0.00000 56 3PX -0.01674 0.00000 0.00000 0.00005 -0.00001 57 3PY 0.00000 0.00052 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00074 0.00000 0.00000 59 4S -0.00037 0.00000 0.00000 -0.00027 0.00007 60 4PX -0.02641 0.00000 0.00000 -0.00007 -0.00017 61 4PY 0.00000 0.00193 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 -0.00203 0.00000 0.00000 63 5XX -0.00007 0.00000 0.00000 0.00000 0.00000 64 5YY -0.00017 0.00000 0.00000 0.00000 0.00000 65 5ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 5XY 0.00000 0.00006 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S -0.00004 -0.00101 0.00000 0.00000 0.00000 70 2S -0.00033 -0.00058 0.00000 -0.00002 -0.00001 71 6 H 1S 0.00008 0.00019 0.00000 0.00000 0.00000 72 2S 0.00041 0.00240 0.00000 0.00001 0.00000 46 47 48 49 50 46 5ZZ 0.00167 47 5XY 0.00000 0.00426 48 5XZ 0.00000 0.00000 0.00173 49 5YZ 0.00000 0.00000 0.00000 0.00092 50 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16082 51 2S 0.00000 0.00000 0.00000 0.00000 -0.16514 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 0.00056 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4S 0.00002 0.00000 0.00000 0.00000 0.00228 60 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00006 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 63 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 64 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 65 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 71 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 2.38870 52 2PX 0.00000 2.08741 53 2PY 0.00000 0.00000 2.11370 54 2PZ 0.00000 0.00000 0.00000 2.12734 55 3S -0.15258 0.00000 0.00000 0.00000 1.24072 56 3PX 0.00000 -0.08352 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 -0.10620 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.11791 0.00000 59 4S -0.07208 0.00000 0.00000 0.00000 0.42718 60 4PX 0.00000 -0.00930 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 -0.01387 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 -0.01685 0.00000 63 5XX -0.00475 0.00000 0.00000 0.00000 -0.00451 64 5YY -0.00422 0.00000 0.00000 0.00000 -0.01060 65 5ZZ -0.00382 0.00000 0.00000 0.00000 -0.01468 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00004 71 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 72 2S 0.00000 0.00000 0.00001 0.00000 0.00000 56 57 58 59 60 56 3PX 0.80419 57 3PY 0.00000 0.98626 58 3PZ 0.00000 0.00000 1.07656 59 4S 0.00000 0.00000 0.00000 0.26935 60 4PX 0.18553 0.00000 0.00000 0.00000 0.12678 61 4PY 0.00000 0.28842 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.35408 0.00000 0.00000 63 5XX 0.00000 0.00000 0.00000 -0.00844 0.00000 64 5YY 0.00000 0.00000 0.00000 -0.00326 0.00000 65 5ZZ 0.00000 0.00000 0.00000 -0.00056 0.00000 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S 0.00000 0.00000 0.00000 0.00001 0.00008 70 2S 0.00011 0.00039 0.00000 -0.00006 0.00041 71 6 H 1S 0.00000 -0.00005 0.00000 0.00005 -0.00004 72 2S -0.00017 -0.00064 0.00000 0.00079 -0.00033 61 62 63 64 65 61 4PY 0.22926 62 4PZ 0.00000 0.30281 63 5XX 0.00000 0.00000 0.00466 64 5YY 0.00000 0.00000 0.00005 0.00170 65 5ZZ 0.00000 0.00000 -0.00027 0.00022 0.00167 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 H 1S 0.00019 0.00000 0.00000 0.00000 0.00000 70 2S 0.00240 0.00000 0.00001 0.00000 0.00000 71 6 H 1S -0.00101 0.00000 0.00000 0.00000 0.00000 72 2S -0.00058 0.00000 -0.00002 -0.00001 0.00000 66 67 68 69 70 66 5XY 0.00426 67 5XZ 0.00000 0.00173 68 5YZ 0.00000 0.00000 0.00092 69 5 H 1S 0.00000 0.00000 0.00000 0.21029 70 2S 0.00000 0.00000 0.00000 0.09248 0.10419 71 6 H 1S 0.00000 0.00000 0.00000 -0.00043 -0.00614 72 2S -0.00002 0.00000 0.00000 -0.00614 -0.01577 71 72 71 6 H 1S 0.21029 72 2S 0.09248 0.10419 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.71509 3 2PX 0.55373 4 2PY 0.73365 5 2PZ 0.65623 6 3S 0.55311 7 3PX 0.22526 8 3PY 0.24281 9 3PZ 0.44347 10 4XX 0.01365 11 4YY 0.00990 12 4ZZ -0.02607 13 4XY 0.02143 14 4XZ 0.00646 15 4YZ 0.00999 16 2 C 1S 1.99167 17 2S 0.70278 18 2PX 0.75318 19 2PY 0.74332 20 2PZ 0.57998 21 3S 0.57380 22 3PX 0.30622 23 3PY 0.20304 24 3PZ 0.43102 25 4XX 0.01622 26 4YY 0.00498 27 4ZZ -0.02616 28 4XY 0.01072 29 4XZ 0.00006 30 4YZ 0.00555 31 3 Cl 1S 1.99865 32 2S 1.98788 33 2PX 1.98939 34 2PY 1.99128 35 2PZ 1.99248 36 3S 1.47250 37 3PX 1.05285 38 3PY 1.23156 39 3PZ 1.31613 40 4S 0.51384 41 4PX 0.30775 42 4PY 0.50294 43 4PZ 0.61792 44 5XX 0.00283 45 5YY -0.01412 46 5ZZ -0.02136 47 5XY 0.01288 48 5XZ 0.00465 49 5YZ 0.00244 50 4 Cl 1S 1.99865 51 2S 1.98788 52 2PX 1.98939 53 2PY 1.99128 54 2PZ 1.99248 55 3S 1.47250 56 3PX 1.05285 57 3PY 1.23156 58 3PZ 1.31613 59 4S 0.51384 60 4PX 0.30775 61 4PY 0.50294 62 4PZ 0.61792 63 5XX 0.00283 64 5YY -0.01412 65 5ZZ -0.02136 66 5XY 0.01288 67 5XZ 0.00465 68 5YZ 0.00244 69 5 H 1S 0.52139 70 2S 0.29266 71 6 H 1S 0.52139 72 2S 0.29266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081101 0.628643 0.249035 0.249035 -0.028637 -0.028637 2 C 0.628643 5.087262 -0.079956 -0.079956 0.370189 0.370189 3 Cl 0.249035 -0.079956 16.860730 -0.068869 -0.002029 0.003584 4 Cl 0.249035 -0.079956 -0.068869 16.860727 0.003584 -0.002029 5 H -0.028637 0.370189 -0.002029 0.003584 0.499432 -0.028486 6 H -0.028637 0.370189 0.003584 -0.002029 -0.028486 0.499432 Mulliken atomic charges: 1 1 C -0.150539 2 C -0.296371 3 Cl 0.037505 4 Cl 0.037508 5 H 0.185948 6 H 0.185948 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.150539 2 C 0.075525 3 Cl 0.037505 4 Cl 0.037508 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.761752 2 C -0.282108 3 Cl -0.313963 4 Cl -0.313961 5 H 0.074140 6 H 0.074140 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.761752 2 C -0.133828 3 Cl -0.313963 4 Cl -0.313961 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 488.2151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5149 Z= 0.0000 Tot= 1.5149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2069 YY= -33.3773 ZZ= -38.1642 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2907 YY= 2.5388 ZZ= -2.2481 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.6088 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.4266 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.7619 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.0289 YYYY= -203.3958 ZZZZ= -40.8762 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.5026 XXZZ= -69.6499 YYZZ= -47.0531 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.884929005171D+02 E-N=-2.743165802458D+03 KE= 9.941912612281D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.56909 136.90686 2 (A)--O -101.56909 136.90725 3 (A)--O -10.31398 15.88641 4 (A)--O -10.21593 15.87831 5 (A)--O -9.48565 21.54744 6 (A)--O -9.48564 21.54793 7 (A)--O -7.24998 20.53041 8 (A)--O -7.24998 20.53291 9 (A)--O -7.23965 20.55435 10 (A)--O -7.23964 20.55634 11 (A)--O -7.23934 20.55246 12 (A)--O -7.23934 20.55313 13 (A)--O -0.92224 2.39925 14 (A)--O -0.84284 3.09630 15 (A)--O -0.75803 2.01893 16 (A)--O -0.57617 2.02439 17 (A)--O -0.49877 1.60454 18 (A)--O -0.47657 1.66896 19 (A)--O -0.41006 1.63544 20 (A)--O -0.40945 1.73039 21 (A)--O -0.34751 2.30265 22 (A)--O -0.33503 2.40375 23 (A)--O -0.31849 2.52834 24 (A)--O -0.26631 1.72889 25 (A)--V -0.01686 1.50084 26 (A)--V -0.00636 2.57543 27 (A)--V 0.03588 1.92728 28 (A)--V 0.12094 1.09859 29 (A)--V 0.19650 1.11683 30 (A)--V 0.26228 1.32166 31 (A)--V 0.31337 2.02307 32 (A)--V 0.37561 2.18464 33 (A)--V 0.40769 2.70530 34 (A)--V 0.41074 2.80990 35 (A)--V 0.41108 2.59765 36 (A)--V 0.44886 2.47534 37 (A)--V 0.46993 2.69229 38 (A)--V 0.48015 1.92440 39 (A)--V 0.50212 2.30832 40 (A)--V 0.54102 2.06757 41 (A)--V 0.60500 2.35318 42 (A)--V 0.64567 2.23460 43 (A)--V 0.67765 2.50590 44 (A)--V 0.77530 2.52581 45 (A)--V 0.81141 2.63919 46 (A)--V 0.82237 2.37744 47 (A)--V 0.82886 2.76101 48 (A)--V 0.85231 2.61722 49 (A)--V 0.85287 2.62936 50 (A)--V 0.85697 2.65033 51 (A)--V 0.92185 2.61703 52 (A)--V 0.93622 2.54833 53 (A)--V 0.96316 2.55778 54 (A)--V 1.03560 3.02669 55 (A)--V 1.07925 3.13174 56 (A)--V 1.10299 2.34942 57 (A)--V 1.26109 2.79912 58 (A)--V 1.32064 2.81070 59 (A)--V 1.45931 2.75993 60 (A)--V 1.55456 2.75229 61 (A)--V 1.85327 3.13387 62 (A)--V 1.91763 3.36258 63 (A)--V 1.95889 3.68229 64 (A)--V 2.04494 3.50145 65 (A)--V 2.24691 3.80967 66 (A)--V 2.33205 3.63163 67 (A)--V 2.59421 4.33437 68 (A)--V 2.67111 4.84758 69 (A)--V 3.97759 11.31977 70 (A)--V 4.15019 10.88660 71 (A)--V 4.27372 14.84190 72 (A)--V 4.33857 12.90512 Total kinetic energy from orbitals= 9.941912612281D+02 Exact polarizability: 49.195 0.000 51.236 0.000 0.000 18.425 Approx polarizability: 70.621 0.000 80.616 0.000 0.000 26.097 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001201 0.000000383 -0.000073723 2 6 0.000000497 0.000000029 0.000064087 3 17 -0.000146713 -0.000000158 0.000033260 4 17 0.000145554 -0.000000103 0.000032689 5 1 0.000004546 -0.000000037 -0.000028218 6 1 -0.000005085 -0.000000114 -0.000028095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146713 RMS 0.000055808 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000000( 7) -0.000074( 13) 2 C 0.000000( 2) 0.000000( 8) 0.000064( 14) 3 Cl -0.000147( 3) 0.000000( 9) 0.000033( 15) 4 Cl 0.000146( 4) 0.000000( 10) 0.000033( 16) 5 H 0.000005( 5) 0.000000( 11) -0.000028( 17) 6 H -0.000005( 6) 0.000000( 12) -0.000028( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000146713 RMS 0.000055808 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 188.4929005171 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 188.4929005268 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4158697. SCF Done: E(RB+HF-LYP) = -997.775378868 A.U. after 9 cycles Convg = 0.8424D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884883. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57146-101.56676 -10.31398 -10.21593 -9.48809 Alpha occ. eigenvalues -- -9.48323 -7.25236 -7.24763 -7.24212 -7.24182 Alpha occ. eigenvalues -- -7.23720 -7.23688 -0.92230 -0.84281 -0.75802 Alpha occ. eigenvalues -- -0.57620 -0.49881 -0.47654 -0.41013 -0.40944 Alpha occ. eigenvalues -- -0.34774 -0.33502 -0.31827 -0.26627 Alpha virt. eigenvalues -- -0.01686 -0.00647 0.03595 0.12085 0.19659 Alpha virt. eigenvalues -- 0.26223 0.31331 0.37548 0.40463 0.41086 Alpha virt. eigenvalues -- 0.41392 0.44888 0.47011 0.48000 0.50235 Alpha virt. eigenvalues -- 0.54104 0.60499 0.64565 0.67767 0.77528 Alpha virt. eigenvalues -- 0.81137 0.82234 0.82871 0.84981 0.85535 Alpha virt. eigenvalues -- 0.85714 0.92187 0.93623 0.96318 1.03550 Alpha virt. eigenvalues -- 1.07934 1.10300 1.26108 1.32065 1.45930 Alpha virt. eigenvalues -- 1.55456 1.85327 1.91762 1.95890 2.04494 Alpha virt. eigenvalues -- 2.24690 2.33204 2.59421 2.67111 3.97758 Alpha virt. eigenvalues -- 4.15018 4.27366 4.33862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081385 0.628588 0.252535 0.245359 -0.027554 -0.029742 2 C 0.628588 5.087432 -0.079129 -0.080836 0.370710 0.369571 3 Cl 0.252535 -0.079129 16.843995 -0.068878 -0.002031 0.003578 4 Cl 0.245359 -0.080836 -0.068878 16.877659 0.003589 -0.002028 5 H -0.027554 0.370710 -0.002031 0.003589 0.490826 -0.028486 6 H -0.029742 0.369571 0.003578 -0.002028 -0.028486 0.508210 Mulliken atomic charges: 1 1 C -0.150571 2 C -0.296335 3 Cl 0.049929 4 Cl 0.025134 5 H 0.192946 6 H 0.178897 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.150571 2 C 0.075508 3 Cl 0.049929 4 Cl 0.025134 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.762012 2 C -0.282183 3 Cl -0.300981 4 Cl -0.327118 5 H 0.079357 6 H 0.068913 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.762012 2 C -0.133913 3 Cl -0.300981 4 Cl -0.327118 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 488.2162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2363 Y= 1.5146 Z= 0.0000 Tot= 1.5329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2074 YY= -33.3781 ZZ= -38.1643 XY= 0.0115 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2908 YY= 2.5385 ZZ= -2.2477 XY= 0.0115 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2047 YYY= 3.6064 ZZZ= 0.0000 XYY= -0.4451 XXY= -2.4267 XXZ= 0.0000 XZZ= -0.1266 YZZ= -2.7623 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.0369 YYYY= -203.4037 ZZZZ= -40.8763 XXXY= 0.3896 XXXZ= 0.0000 YYYX= -0.4347 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.5060 XXZZ= -69.6502 YYZZ= -47.0538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0276 N-N= 1.884929005268D+02 E-N=-2.743165450762D+03 KE= 9.941912022708D+02 Exact polarizability: 49.200 0.138 51.237 0.000 0.000 18.426 Approx polarizability: 70.634 0.353 80.624 0.000 0.000 26.097 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002796240 -0.000073228 0.000000383 2 6 0.000432001 0.000061549 0.000000028 3 17 0.001318858 0.000469670 -0.000000157 4 17 0.001070333 -0.000409043 -0.000000104 5 1 -0.000025747 -0.000109120 -0.000000038 6 1 0.000000795 0.000060173 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796240 RMS 0.000792459 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 188.4929005171 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 188.4929005073 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4158697. SCF Done: E(RB+HF-LYP) = -997.775378893 A.U. after 9 cycles Convg = 0.8426D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884883. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57146-101.56676 -10.31398 -10.21593 -9.48809 Alpha occ. eigenvalues -- -9.48323 -7.25236 -7.24763 -7.24212 -7.24182 Alpha occ. eigenvalues -- -7.23720 -7.23688 -0.92230 -0.84281 -0.75802 Alpha occ. eigenvalues -- -0.57620 -0.49881 -0.47654 -0.41013 -0.40944 Alpha occ. eigenvalues -- -0.34774 -0.33502 -0.31827 -0.26627 Alpha virt. eigenvalues -- -0.01686 -0.00647 0.03595 0.12085 0.19659 Alpha virt. eigenvalues -- 0.26223 0.31331 0.37548 0.40463 0.41086 Alpha virt. eigenvalues -- 0.41392 0.44888 0.47011 0.48000 0.50235 Alpha virt. eigenvalues -- 0.54104 0.60499 0.64565 0.67767 0.77528 Alpha virt. eigenvalues -- 0.81137 0.82234 0.82871 0.84981 0.85535 Alpha virt. eigenvalues -- 0.85714 0.92187 0.93623 0.96318 1.03550 Alpha virt. eigenvalues -- 1.07934 1.10300 1.26108 1.32065 1.45930 Alpha virt. eigenvalues -- 1.55456 1.85327 1.91762 1.95890 2.04494 Alpha virt. eigenvalues -- 2.24690 2.33204 2.59421 2.67111 3.97758 Alpha virt. eigenvalues -- 4.15018 4.27366 4.33862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081384 0.628588 0.245359 0.252536 -0.029742 -0.027554 2 C 0.628588 5.087432 -0.080836 -0.079129 0.369571 0.370710 3 Cl 0.245359 -0.080836 16.877662 -0.068878 -0.002028 0.003589 4 Cl 0.252536 -0.079129 -0.068878 16.843992 0.003578 -0.002031 5 H -0.029742 0.369571 -0.002028 0.003578 0.508210 -0.028486 6 H -0.027554 0.370710 0.003589 -0.002031 -0.028486 0.490826 Mulliken atomic charges: 1 1 C -0.150571 2 C -0.296335 3 Cl 0.025132 4 Cl 0.049932 5 H 0.178897 6 H 0.192946 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.150571 2 C 0.075508 3 Cl 0.025132 4 Cl 0.049932 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.762012 2 C -0.282183 3 Cl -0.327120 4 Cl -0.300980 5 H 0.068913 6 H 0.079357 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.762012 2 C -0.133913 3 Cl -0.327120 4 Cl -0.300980 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 488.2162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2363 Y= 1.5146 Z= 0.0000 Tot= 1.5329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2074 YY= -33.3781 ZZ= -38.1643 XY= -0.0115 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2908 YY= 2.5385 ZZ= -2.2477 XY= -0.0115 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2048 YYY= 3.6064 ZZZ= 0.0000 XYY= 0.4451 XXY= -2.4267 XXZ= 0.0000 XZZ= 0.1267 YZZ= -2.7623 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.0369 YYYY= -203.4037 ZZZZ= -40.8763 XXXY= -0.3897 XXXZ= 0.0000 YYYX= 0.4347 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.5060 XXZZ= -69.6502 YYZZ= -47.0538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0277 N-N= 1.884929005073D+02 E-N=-2.743165450657D+03 KE= 9.941912022770D+02 Exact polarizability: 49.200 -0.138 51.237 0.000 0.000 18.426 Approx polarizability: 70.634 -0.353 80.624 0.000 0.000 26.097 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002793845 -0.000073231 0.000000384 2 6 -0.000433000 0.000061551 0.000000029 3 17 -0.001069180 -0.000408458 -0.000000153 4 17 -0.001317699 0.000469088 -0.000000108 5 1 -0.000000254 0.000060048 -0.000000037 6 1 0.000026289 -0.000108998 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793845 RMS 0.000791789 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 188.4929005171 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 188.4929005171 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4158697. SCF Done: E(RB+HF-LYP) = -997.774256316 A.U. after 9 cycles Convg = 0.4162D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884883. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 39.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56919-101.56918 -10.31601 -10.21859 -9.48571 Alpha occ. eigenvalues -- -9.48569 -7.25007 -7.25007 -7.23971 -7.23969 Alpha occ. eigenvalues -- -7.23936 -7.23936 -0.92286 -0.84293 -0.76021 Alpha occ. eigenvalues -- -0.57797 -0.50056 -0.47862 -0.41154 -0.41077 Alpha occ. eigenvalues -- -0.34727 -0.33476 -0.31835 -0.26795 Alpha virt. eigenvalues -- -0.01931 -0.00630 0.03442 0.11523 0.19178 Alpha virt. eigenvalues -- 0.25889 0.31459 0.37468 0.40857 0.41150 Alpha virt. eigenvalues -- 0.41219 0.44780 0.47058 0.47856 0.50319 Alpha virt. eigenvalues -- 0.53883 0.60256 0.64165 0.67688 0.77528 Alpha virt. eigenvalues -- 0.80724 0.82135 0.82799 0.85239 0.85301 Alpha virt. eigenvalues -- 0.85673 0.91757 0.93529 0.96266 1.03544 Alpha virt. eigenvalues -- 1.07872 1.10125 1.26025 1.31856 1.45719 Alpha virt. eigenvalues -- 1.55208 1.85124 1.91548 1.95679 2.04261 Alpha virt. eigenvalues -- 2.24446 2.32963 2.59178 2.66860 3.97620 Alpha virt. eigenvalues -- 4.14757 4.27378 4.33782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074798 0.627893 0.251255 0.251255 -0.027838 -0.027838 2 C 0.627893 5.096256 -0.080893 -0.080893 0.368740 0.368741 3 Cl 0.251255 -0.080893 16.850889 -0.068438 -0.001953 0.003634 4 Cl 0.251255 -0.080893 -0.068438 16.850886 0.003634 -0.001953 5 H -0.027838 0.368740 -0.001953 0.003634 0.508090 -0.029851 6 H -0.027838 0.368741 0.003634 -0.001953 -0.029851 0.508090 Mulliken atomic charges: 1 1 C -0.149526 2 C -0.299844 3 Cl 0.045506 4 Cl 0.045509 5 H 0.179177 6 H 0.179177 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.149526 2 C 0.058510 3 Cl 0.045506 4 Cl 0.045509 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.770245 2 C -0.291400 3 Cl -0.307276 4 Cl -0.307274 5 H 0.067852 6 H 0.067853 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.770245 2 C -0.155695 3 Cl -0.307276 4 Cl -0.307274 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 488.3271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.2684 Z= 0.0000 Tot= 1.2684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0790 YY= -33.6623 ZZ= -38.1577 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1127 YY= 2.3040 ZZ= -2.1913 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3409 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.8540 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.9124 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.1432 YYYY= -205.9983 ZZZZ= -40.8549 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.5864 XXZZ= -69.5463 YYZZ= -47.2239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.884929005171D+02 E-N=-2.743127381387D+03 KE= 9.941899612684D+02 Exact polarizability: 49.334 0.000 51.400 0.000 0.000 18.420 Approx polarizability: 70.985 0.000 80.920 0.000 0.000 26.092 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001196 -0.001695352 0.000000390 2 6 -0.000000501 0.000796576 0.000000025 3 17 0.000694083 0.000575089 -0.000000157 4 17 -0.000692929 0.000574505 -0.000000109 5 1 -0.000055589 -0.000125471 -0.000000036 6 1 0.000056131 -0.000125348 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695352 RMS 0.000535886 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 188.4929005171 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 188.4929005171 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4158697. SCF Done: E(RB+HF-LYP) = -997.776508731 A.U. after 9 cycles Convg = 0.4232D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884883. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 39.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56903-101.56903 -10.31195 -10.21328 -9.48562 Alpha occ. eigenvalues -- -9.48560 -7.24992 -7.24991 -7.23962 -7.23961 Alpha occ. eigenvalues -- -7.23934 -7.23934 -0.92164 -0.84277 -0.75586 Alpha occ. eigenvalues -- -0.57443 -0.49706 -0.47448 -0.40938 -0.40731 Alpha occ. eigenvalues -- -0.34776 -0.33531 -0.31864 -0.26468 Alpha virt. eigenvalues -- -0.01441 -0.00644 0.03726 0.12664 0.20125 Alpha virt. eigenvalues -- 0.26560 0.31210 0.37648 0.40686 0.40929 Alpha virt. eigenvalues -- 0.41063 0.44991 0.46926 0.48181 0.50105 Alpha virt. eigenvalues -- 0.54318 0.60749 0.64971 0.67842 0.77531 Alpha virt. eigenvalues -- 0.81552 0.82332 0.82975 0.85221 0.85271 Alpha virt. eigenvalues -- 0.85727 0.92616 0.93714 0.96365 1.03576 Alpha virt. eigenvalues -- 1.07977 1.10473 1.26194 1.32272 1.46141 Alpha virt. eigenvalues -- 1.55703 1.85530 1.91977 1.96099 2.04727 Alpha virt. eigenvalues -- 2.24935 2.33445 2.59664 2.67362 3.97897 Alpha virt. eigenvalues -- 4.15280 4.27364 4.33931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087879 0.629023 0.246742 0.246743 -0.029405 -0.029405 2 C 0.629023 5.078818 -0.079017 -0.079017 0.371510 0.371510 3 Cl 0.246742 -0.079017 16.870605 -0.069306 -0.002102 0.003536 4 Cl 0.246743 -0.079017 -0.069306 16.870602 0.003536 -0.002102 5 H -0.029405 0.371510 -0.002102 0.003536 0.490965 -0.027162 6 H -0.029405 0.371510 0.003536 -0.002102 -0.027162 0.490965 Mulliken atomic charges: 1 1 C -0.151577 2 C -0.292825 3 Cl 0.029541 4 Cl 0.029544 5 H 0.192658 6 H 0.192658 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.151577 2 C 0.092492 3 Cl 0.029541 4 Cl 0.029544 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.753515 2 C -0.273006 3 Cl -0.320700 4 Cl -0.320698 5 H 0.080444 6 H 0.080445 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.753515 2 C -0.112117 3 Cl -0.320700 4 Cl -0.320698 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 488.1052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.7606 Z= 0.0000 Tot= 1.7606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3346 YY= -33.0949 ZZ= -38.1711 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4677 YY= 2.7720 ZZ= -2.3043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.8692 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.6125 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.9165 YYYY= -200.8209 ZZZZ= -40.8981 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.4246 XXZZ= -69.7532 YYZZ= -46.8850 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.884929005171D+02 E-N=-2.743203573629D+03 KE= 9.941924160717D+02 Exact polarizability: 49.059 0.000 51.069 0.000 0.000 18.431 Approx polarizability: 70.270 0.000 80.313 0.000 0.000 26.103 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001200 0.001512047 0.000000377 2 6 -0.000000499 -0.000631917 0.000000033 3 17 -0.000396488 -0.000527619 -0.000000152 4 17 0.000397646 -0.000528202 -0.000000103 5 1 0.000035588 0.000087784 -0.000000039 6 1 -0.000035047 0.000087907 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512047 RMS 0.000445735 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 188.4929005171 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 188.4929004796 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4158697. SCF Done: E(RB+HF-LYP) = -997.775323939 A.U. after 7 cycles Convg = 0.5121D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884883. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 39.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56910-101.56910 -10.31398 -10.21593 -9.48566 Alpha occ. eigenvalues -- -9.48564 -7.24999 -7.24998 -7.23966 -7.23964 Alpha occ. eigenvalues -- -7.23934 -7.23934 -0.92224 -0.84285 -0.75803 Alpha occ. eigenvalues -- -0.57617 -0.49877 -0.47657 -0.41006 -0.40946 Alpha occ. eigenvalues -- -0.34751 -0.33503 -0.31849 -0.26631 Alpha virt. eigenvalues -- -0.01687 -0.00636 0.03588 0.12094 0.19650 Alpha virt. eigenvalues -- 0.26227 0.31333 0.37558 0.40769 0.41031 Alpha virt. eigenvalues -- 0.41153 0.44886 0.46995 0.48015 0.50213 Alpha virt. eigenvalues -- 0.54101 0.60498 0.64570 0.67765 0.77530 Alpha virt. eigenvalues -- 0.81141 0.82238 0.82886 0.85231 0.85287 Alpha virt. eigenvalues -- 0.85697 0.92185 0.93622 0.96316 1.03560 Alpha virt. eigenvalues -- 1.07925 1.10300 1.26109 1.32064 1.45931 Alpha virt. eigenvalues -- 1.55456 1.85327 1.91763 1.95889 2.04494 Alpha virt. eigenvalues -- 2.24690 2.33204 2.59421 2.67111 3.97759 Alpha virt. eigenvalues -- 4.15019 4.27372 4.33856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081144 0.628628 0.249021 0.249021 -0.028638 -0.028638 2 C 0.628628 5.087296 -0.079960 -0.079960 0.370188 0.370188 3 Cl 0.249021 -0.079960 16.860751 -0.068871 -0.002029 0.003584 4 Cl 0.249021 -0.079960 -0.068871 16.860747 0.003584 -0.002029 5 H -0.028638 0.370188 -0.002029 0.003584 0.499430 -0.028486 6 H -0.028638 0.370188 0.003584 -0.002029 -0.028486 0.499430 Mulliken atomic charges: 1 1 C -0.150538 2 C -0.296378 3 Cl 0.037505 4 Cl 0.037508 5 H 0.185952 6 H 0.185951 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.150538 2 C 0.075525 3 Cl 0.037505 4 Cl 0.037508 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.761849 2 C -0.282194 3 Cl -0.313993 4 Cl -0.313992 5 H 0.074165 6 H 0.074165 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.761849 2 C -0.133864 3 Cl -0.313993 4 Cl -0.313992 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 488.2152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5149 Z= -0.0885 Tot= 1.5175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2069 YY= -33.3773 ZZ= -38.1644 XY= 0.0000 XZ= 0.0000 YZ= -0.0143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2907 YY= 2.5389 ZZ= -2.2482 XY= 0.0000 XZ= 0.0000 YZ= -0.0143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.6089 ZZZ= -0.1176 XYY= 0.0000 XXY= -2.4266 XXZ= -0.1497 XZZ= 0.0000 YZZ= -2.7620 YYZ= -0.1231 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.0292 YYYY= -203.3957 ZZZZ= -40.8766 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1343 ZZZX= 0.0000 ZZZY= -0.0087 XXYY= -86.5026 XXZZ= -69.6502 YYZZ= -47.0534 XXYZ= 0.0453 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.884929004796D+02 E-N=-2.743165698273D+03 KE= 9.941912273993D+02 Exact polarizability: 49.194 0.000 51.234 0.000 -0.005 18.426 Approx polarizability: 70.621 0.000 80.617 0.000 -0.002 26.097 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001198 -0.000074614 0.000079693 2 6 -0.000000500 0.000065269 0.000453063 3 17 0.000146382 0.000033142 0.000034705 4 17 -0.000145226 0.000032559 0.000034749 5 1 -0.000005296 -0.000028240 -0.000301067 6 1 0.000005837 -0.000028116 -0.000301144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453063 RMS 0.000158380 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 188.4929005171 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 188.4929005545 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4158697. SCF Done: E(RB+HF-LYP) = -997.775323945 A.U. after 7 cycles Convg = 0.5182D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884883. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 39.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56910-101.56910 -10.31398 -10.21593 -9.48566 Alpha occ. eigenvalues -- -9.48564 -7.24999 -7.24998 -7.23966 -7.23964 Alpha occ. eigenvalues -- -7.23934 -7.23934 -0.92224 -0.84285 -0.75803 Alpha occ. eigenvalues -- -0.57617 -0.49877 -0.47657 -0.41006 -0.40946 Alpha occ. eigenvalues -- -0.34751 -0.33503 -0.31849 -0.26631 Alpha virt. eigenvalues -- -0.01687 -0.00636 0.03588 0.12094 0.19650 Alpha virt. eigenvalues -- 0.26227 0.31333 0.37558 0.40769 0.41031 Alpha virt. eigenvalues -- 0.41153 0.44886 0.46995 0.48015 0.50213 Alpha virt. eigenvalues -- 0.54101 0.60498 0.64570 0.67765 0.77530 Alpha virt. eigenvalues -- 0.81141 0.82238 0.82886 0.85231 0.85287 Alpha virt. eigenvalues -- 0.85697 0.92185 0.93622 0.96316 1.03560 Alpha virt. eigenvalues -- 1.07925 1.10300 1.26109 1.32064 1.45931 Alpha virt. eigenvalues -- 1.55456 1.85327 1.91763 1.95889 2.04494 Alpha virt. eigenvalues -- 2.24690 2.33204 2.59421 2.67111 3.97759 Alpha virt. eigenvalues -- 4.15019 4.27372 4.33856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081144 0.628628 0.249021 0.249021 -0.028638 -0.028638 2 C 0.628628 5.087296 -0.079960 -0.079960 0.370188 0.370188 3 Cl 0.249021 -0.079960 16.860751 -0.068871 -0.002029 0.003584 4 Cl 0.249021 -0.079960 -0.068871 16.860747 0.003584 -0.002029 5 H -0.028638 0.370188 -0.002029 0.003584 0.499430 -0.028486 6 H -0.028638 0.370188 0.003584 -0.002029 -0.028486 0.499430 Mulliken atomic charges: 1 1 C -0.150538 2 C -0.296379 3 Cl 0.037505 4 Cl 0.037508 5 H 0.185952 6 H 0.185952 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.150538 2 C 0.075525 3 Cl 0.037505 4 Cl 0.037508 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.761849 2 C -0.282194 3 Cl -0.313993 4 Cl -0.313992 5 H 0.074165 6 H 0.074165 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.761849 2 C -0.133864 3 Cl -0.313993 4 Cl -0.313992 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 488.2152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5149 Z= 0.0885 Tot= 1.5175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2069 YY= -33.3773 ZZ= -38.1644 XY= 0.0000 XZ= 0.0000 YZ= 0.0143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2907 YY= 2.5389 ZZ= -2.2482 XY= 0.0000 XZ= 0.0000 YZ= 0.0143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.6089 ZZZ= 0.1177 XYY= 0.0000 XXY= -2.4266 XXZ= 0.1497 XZZ= 0.0000 YZZ= -2.7620 YYZ= 0.1232 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.0292 YYYY= -203.3956 ZZZZ= -40.8766 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.1344 ZZZX= 0.0000 ZZZY= 0.0087 XXYY= -86.5026 XXZZ= -69.6502 YYZZ= -47.0534 XXYZ= -0.0454 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.884929005545D+02 E-N=-2.743165698467D+03 KE= 9.941912274059D+02 Exact polarizability: 49.194 0.000 51.234 0.000 0.005 18.426 Approx polarizability: 70.621 0.000 80.617 0.000 0.002 26.097 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001198 -0.000074614 -0.000078927 2 6 -0.000000499 0.000065270 -0.000453005 3 17 0.000146383 0.000033143 -0.000035015 4 17 -0.000145227 0.000032559 -0.000034961 5 1 -0.000005296 -0.000028240 0.000300992 6 1 0.000005837 -0.000028117 0.000300916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453005 RMS 0.000158324 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 3.4011969005D-06 Isotropic polarizability= 39.62 Bohr**3. 1 2 3 1 0.491953D+02 2 -0.782056D-05 0.512348D+02 3 0.574433D-05 0.213670D-04 0.184256D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.2197134458D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 4.1747355633D-04 Max difference in off-diagonal hyperpolarizabilities= 4.2679534657D-04 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 -0.110382D-02 K= 2 block: 1 2 1 0.729162D+02 2 0.101322D-04 0.875734D+02 K= 3 block: 1 2 3 1 -0.127863D-04 2 0.358973D-04 -0.359005D-04 3 0.870706D-05 -0.272754D+01 -0.372634D-04 Full mass-weighted force constant matrix: Low frequencies --- -11.5881 -9.2351 0.0034 0.0047 0.0056 4.0839 Low frequencies --- 300.0529 379.5902 470.1252 Diagonal vibrational polarizability: 7.1416863 1.9725660 2.0521276 Diagonal vibrational hyperpolarizability: 0.0016804 17.6143392 0.0001268 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 -- 300.0529 379.5900 470.1251 Red. masses -- 19.0351 3.0171 6.6066 Frc consts -- 1.0097 0.2561 0.8603 IR Inten -- 0.0560 0.2181 3.1127 Raman Activ -- 5.8153 4.4609 3.4924 Depolar (P) -- 0.7136 0.7500 0.7500 Depolar (U) -- 0.8329 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.37 0.00 -0.08 0.00 0.00 0.00 0.00 0.67 2 6 0.00 0.38 0.00 0.30 0.00 0.00 0.00 0.00 -0.17 3 17 0.45 -0.14 0.00 -0.05 -0.11 0.00 0.00 0.00 -0.07 4 17 -0.45 -0.14 0.00 -0.05 0.11 0.00 0.00 0.00 -0.07 5 1 0.00 0.37 0.00 0.53 0.39 0.00 0.00 0.00 -0.51 6 1 0.00 0.37 0.00 0.53 -0.39 0.00 0.00 0.00 -0.51 4 5 6 A A A Frequencies -- 596.9950 695.8968 771.8787 Red. masses -- 9.2038 1.0192 3.3674 Frc consts -- 1.9327 0.2908 1.1821 IR Inten -- 17.3329 0.0000 106.2390 Raman Activ -- 11.4126 5.2515 0.5697 Depolar (P) -- 0.1182 0.7500 0.7500 Depolar (U) -- 0.2114 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.38 0.00 0.00 0.00 0.00 0.38 0.00 0.00 2 6 0.00 0.47 0.00 0.00 0.00 0.00 0.12 0.00 0.00 3 17 -0.19 -0.16 0.00 0.00 0.00 -0.01 -0.08 -0.05 0.00 4 17 0.19 -0.16 0.00 0.00 0.00 0.01 -0.08 0.05 0.00 5 1 0.01 0.50 0.00 0.00 0.00 0.71 -0.23 -0.60 0.00 6 1 -0.01 0.50 0.00 0.00 0.00 -0.71 -0.23 0.60 0.00 7 8 9 A A A Frequencies -- 891.2943 1103.7226 1423.1357 Red. masses -- 1.3289 1.8939 1.1730 Frc consts -- 0.6220 1.3593 1.3997 IR Inten -- 49.3899 104.2176 0.4083 Raman Activ -- 0.7844 0.0356 24.2683 Depolar (P) -- 0.7500 0.7500 0.4495 Depolar (U) -- 0.8571 0.8571 0.6203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.22 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.16 -0.17 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.70 0.22 0.64 0.00 0.34 0.61 0.00 6 1 0.00 0.00 -0.70 0.22 -0.64 0.00 -0.34 0.61 0.00 10 11 12 A A A Frequencies -- 1685.5047 3197.6352 3289.6812 Red. masses -- 5.3144 1.0594 1.1192 Frc consts -- 8.8953 6.3823 7.1362 IR Inten -- 67.2641 1.7008 0.0182 Raman Activ -- 17.1133 99.5648 74.0005 Depolar (P) -- 0.1674 0.1068 0.7500 Depolar (U) -- 0.2868 0.1930 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.44 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.44 0.00 0.00 0.07 0.00 0.10 0.00 0.00 3 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.48 0.27 0.00 0.61 -0.35 0.00 -0.60 0.36 0.00 6 1 -0.48 0.27 0.00 -0.61 -0.35 0.00 -0.60 -0.36 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 95.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 244.11085 543.88610 787.99695 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35481 0.15925 0.10992 Rotational constants (GHZ): 7.39312 3.31823 2.29029 Zero-point vibrational energy 88556.6 (Joules/Mol) 21.16554 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 431.71 546.14 676.40 858.94 1001.24 (Kelvin) 1110.56 1282.37 1588.01 2047.57 2425.06 4600.68 4733.11 Zero-point correction= 0.033729 (Hartree/Particle) Thermal correction to Energy= 0.038011 Thermal correction to Enthalpy= 0.038955 Thermal correction to Gibbs Free Energy= 0.005618 Sum of electronic and zero-point Energies= -997.741562 Sum of electronic and thermal Energies= -997.737280 Sum of electronic and thermal Enthalpies= -997.736336 Sum of electronic and thermal Free Energies= -997.769673 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.852 13.964 70.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.595 Rotational 0.889 2.981 26.151 Vibrational 22.075 8.002 4.419 Vibration 1 0.693 1.674 1.417 Vibration 2 0.750 1.514 1.041 Vibration 3 0.827 1.316 0.737 Vibration 4 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.260629D-02 -2.583977 -5.949827 Total V=0 0.852031D+13 12.930455 29.773474 Vib (Bot) 0.609287D-15 -15.215178 -35.034243 Vib (Bot) 1 0.633792D+00 -0.198053 -0.456035 Vib (Bot) 2 0.476455D+00 -0.321978 -0.741383 Vib (Bot) 3 0.358748D+00 -0.445211 -1.025135 Vib (Bot) 4 0.250892D+00 -0.600514 -1.382734 Vib (V=0) 0.199184D+01 0.299254 0.689057 Vib (V=0) 1 0.130727D+01 0.116367 0.267944 Vib (V=0) 2 0.119066D+01 0.075787 0.174506 Vib (V=0) 3 0.111539D+01 0.047425 0.109201 Vib (V=0) 4 0.105942D+01 0.025067 0.057718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369441D+08 7.567545 17.424917 Rotational 0.115786D+06 5.063656 11.659499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001201 0.000000383 -0.000073723 2 6 0.000000497 0.000000029 0.000064087 3 17 -0.000146713 -0.000000158 0.000033260 4 17 0.000145554 -0.000000103 0.000032689 5 1 0.000004546 -0.000000037 -0.000028218 6 1 -0.000005085 -0.000000114 -0.000028095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146713 RMS 0.000055808 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000000( 7) -0.000074( 13) 2 C 0.000000( 2) 0.000000( 8) 0.000064( 14) 3 Cl -0.000147( 3) 0.000000( 9) 0.000033( 15) 4 Cl 0.000146( 4) 0.000000( 10) 0.000033( 16) 5 H 0.000005( 5) 0.000000( 11) -0.000028( 17) 6 H -0.000005( 6) 0.000000( 12) -0.000028( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000146713 RMS 0.000055808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.31740 Y1 0.00001 0.08872 Z1 -0.00001 0.00000 0.75202 X2 -0.08649 0.00000 0.00002 0.67333 Y2 0.00000 -0.04577 0.00000 0.00001 0.09368 Z2 0.00002 0.00000 -0.55953 -0.00001 0.00001 X3 -0.11662 0.00000 0.06942 -0.01493 0.00000 Y3 0.00000 -0.02507 0.00000 0.00000 0.00609 Z3 0.05410 0.00000 -0.08289 0.03754 0.00000 X4 -0.11661 0.00000 -0.06943 -0.01492 0.00000 Y4 0.00000 -0.02507 0.00000 0.00000 0.00609 Z4 -0.05410 0.00000 -0.08290 -0.03754 0.00000 X5 0.00116 0.00000 0.00310 -0.27849 -0.00001 Y5 0.00000 0.00360 0.00000 -0.00001 -0.03005 Z5 -0.02600 0.00000 -0.01335 -0.12579 0.00000 X6 0.00116 0.00000 -0.00310 -0.27851 0.00000 Y6 0.00000 0.00360 0.00000 0.00000 -0.03004 Z6 0.02600 0.00000 -0.01335 0.12578 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.86002 X3 0.01435 0.17190 Y3 0.00000 0.00000 0.01147 Z3 -0.02097 -0.08852 0.00000 0.09953 X4 -0.01434 -0.04315 0.00000 -0.00400 0.17188 Y4 0.00000 0.00000 0.00402 0.00000 0.00000 Z4 -0.02097 0.00399 0.00000 0.00744 0.08853 X5 -0.13215 0.00078 0.00000 0.00164 0.00202 Y5 0.00000 0.00000 -0.00408 0.00000 0.00000 Z5 -0.12929 -0.00010 0.00000 0.00054 -0.00086 X6 0.13214 0.00202 0.00000 -0.00076 0.00078 Y6 0.00000 0.00000 0.00756 0.00000 0.00000 Z6 -0.12927 0.00086 0.00000 -0.00366 0.00010 Y4 Z4 X5 Y5 Z5 Y4 0.01147 Z4 0.00000 0.09955 X5 0.00000 0.00076 0.28835 Y5 0.00756 0.00000 0.00001 0.02061 Z5 0.00000 -0.00366 0.13970 0.00000 0.13454 X6 0.00000 -0.00164 -0.01383 0.00000 0.01305 Y6 -0.00408 0.00000 0.00000 0.00235 0.00000 Z6 0.00000 0.00054 -0.01305 0.00000 0.01121 X6 Y6 Z6 X6 0.28837 Y6 0.00000 0.02061 Z6 -0.13969 0.00000 0.13452 Eigenvalues --- 0.02151 0.02210 0.05619 0.05650 0.12325 Eigenvalues --- 0.13072 0.14659 0.26369 0.44191 0.50902 Eigenvalues --- 0.93819 1.40396 Angle between quadratic step and forces= 36.16 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Z1 0.80218 -0.00007 0.00000 0.00022 0.00020 0.80238 X2 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 Y2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z2 3.31381 0.00006 0.00000 0.00026 0.00025 3.31405 X3 2.77261 -0.00015 0.00000 -0.00081 -0.00082 2.77179 Y3 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Z3 -0.98248 0.00003 0.00000 -0.00012 -0.00014 -0.98262 X4 -2.77253 0.00015 0.00000 0.00081 0.00081 -2.77172 Y4 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Z4 -0.98271 0.00003 0.00000 -0.00012 -0.00013 -0.98284 X5 1.76297 0.00000 0.00000 0.00016 0.00016 1.76313 Y5 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 Z5 4.35619 -0.00003 0.00000 -0.00007 -0.00009 4.35610 X6 -1.76332 -0.00001 0.00000 -0.00016 -0.00016 -1.76347 Y6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z6 4.35606 -0.00003 0.00000 -0.00008 -0.00009 4.35596 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.182050D-07 Optimization completed. -- Stationary point found. 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In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 10 minutes 8.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 17:01:45 2010.