Entering Gaussian System, Link 0=g03 Input=a00020.gjf Output=a00020.log Initial command: l1.exe .\gxx.inp a00020.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2796. 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; -------------------------------------- 1,2-Dichloroethylene(cis-)(H(Cl)C=CH(C -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0759 0.00001 -0.4569 Cl 1.17298 0.00001 1.27376 H 2.03953 0.00002 -0.95327 C -0.04976 0. -1.16784 Cl -1.6542 -0.00001 -0.51182 H -0.01564 0. -2.25126 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 1.075901 0.000009 -0.456903 2 17 0 1.172979 0.000011 1.273755 3 1 0 2.039531 0.000018 -0.953269 4 6 0 -0.049762 -0.000001 -1.167836 5 17 0 -1.654198 -0.000014 -0.511816 6 1 0 -0.015636 0.000000 -2.251256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.733379 0.000000 3 H 1.083956 2.389675 0.000000 4 C 1.331369 2.730653 2.100282 0.000000 5 Cl 2.730652 3.343830 3.720015 1.733372 0.000000 6 H 2.100275 3.720015 2.430737 1.083957 2.389673 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 0.665683 0.960828 0.000000 2 17 0 1.671915 -0.450589 0.000000 3 1 0 1.215369 1.895069 0.000000 4 6 0 -0.665686 0.960822 0.000000 5 17 0 -1.671914 -0.450589 0.000000 6 1 0 -1.215368 1.895067 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6524774 2.4168157 2.0016564 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.257958442737 1.815701150938 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 C1 Shell 2 SP 3 bf 2 - 5 1.257958442737 1.815701150938 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 C1 Shell 3 SP 1 bf 6 - 9 1.257958442737 1.815701150938 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.257958442737 1.815701150938 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom Cl2 Shell 5 S 6 bf 16 - 16 3.159462382012 -0.851490259656 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 Cl2 Shell 6 SP 6 bf 17 - 20 3.159462382012 -0.851490259656 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 Cl2 Shell 7 SP 3 bf 21 - 24 3.159462382012 -0.851490259656 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 Cl2 Shell 8 SP 1 bf 25 - 28 3.159462382012 -0.851490259656 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 9 D 1 bf 29 - 34 3.159462382012 -0.851490259656 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 35 - 35 2.296713796779 3.581161105934 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 11 S 1 bf 36 - 36 2.296713796779 3.581161105934 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 12 S 6 bf 37 - 37 -1.257964636411 1.815691268728 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 C4 Shell 13 SP 3 bf 38 - 41 -1.257964636411 1.815691268728 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 C4 Shell 14 SP 1 bf 42 - 45 -1.257964636411 1.815691268728 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 15 D 1 bf 46 - 51 -1.257964636411 1.815691268728 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom Cl5 Shell 16 S 6 bf 52 - 52 -3.159460235140 -0.851490493733 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 Cl5 Shell 17 SP 6 bf 53 - 56 -3.159460235140 -0.851490493733 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 Cl5 Shell 18 SP 3 bf 57 - 60 -3.159460235140 -0.851490493733 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 Cl5 Shell 19 SP 1 bf 61 - 64 -3.159460235140 -0.851490493733 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 20 D 1 bf 65 - 70 -3.159460235140 -0.851490493733 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 71 - 71 -2.296713131560 3.581157183668 0.000000000000 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 -2.296713131560 3.581157183668 0.000000000000 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 183.3216267172 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= 4159040. 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) = -997.778563453 A.U. after 12 cycles Convg = 0.9399D-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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 111 with in-core refinement. Isotropic polarizability for W= 0.000000 39.31 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 -- -101.56289-101.56289 -10.26594 -10.26505 -9.47929 Alpha occ. eigenvalues -- -9.47926 -7.24338 -7.24335 -7.23366 -7.23365 Alpha occ. eigenvalues -- -7.23291 -7.23289 -0.90329 -0.86102 -0.74536 Alpha occ. eigenvalues -- -0.58417 -0.51677 -0.46832 -0.41296 -0.39552 Alpha occ. eigenvalues -- -0.34682 -0.32794 -0.31811 -0.25969 Alpha virt. eigenvalues -- -0.01464 0.00914 0.05617 0.09004 0.19041 Alpha virt. eigenvalues -- 0.29948 0.31723 0.39214 0.40408 0.42058 Alpha virt. eigenvalues -- 0.42989 0.43508 0.46249 0.47300 0.53991 Alpha virt. eigenvalues -- 0.55178 0.55471 0.60827 0.75865 0.80624 Alpha virt. eigenvalues -- 0.82072 0.82736 0.83554 0.85505 0.85599 Alpha virt. eigenvalues -- 0.87893 0.88134 0.90445 0.95836 1.02925 Alpha virt. eigenvalues -- 1.08163 1.09355 1.13241 1.37149 1.41865 Alpha virt. eigenvalues -- 1.59547 1.86449 1.88205 1.93087 2.06316 Alpha virt. eigenvalues -- 2.26269 2.32938 2.62665 2.67347 3.99183 Alpha virt. eigenvalues -- 4.13614 4.27559 4.36252 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.56289-101.56289 -10.26594 -10.26505 -9.47929 1 1 C 1S 0.00000 0.00000 0.70195 -0.70211 0.00008 2 2S 0.00002 0.00011 0.03431 -0.03518 -0.00032 3 2PX 0.00002 0.00004 0.00045 0.00005 0.00018 4 2PY 0.00001 -0.00005 -0.00040 0.00053 -0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00004 -0.00001 -0.00665 0.01346 -0.00014 7 3PX 0.00004 -0.00006 -0.00108 -0.00202 -0.00209 8 3PY 0.00003 -0.00003 0.00054 -0.00201 -0.00107 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00001 -0.00656 0.00627 0.00058 11 4YY 0.00000 -0.00005 -0.00680 0.00649 0.00046 12 4ZZ -0.00001 -0.00002 -0.00684 0.00663 -0.00004 13 4XY -0.00003 0.00005 0.00005 -0.00005 -0.00035 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 Cl 1S 0.04543 0.99496 -0.00001 0.00001 0.19663 17 2S 0.00070 0.01515 -0.00002 0.00000 -0.70617 18 2PX 0.00000 -0.00003 -0.00002 0.00000 0.00242 19 2PY 0.00000 0.00004 0.00004 -0.00001 -0.00348 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00094 -0.02102 0.00006 -0.00009 -0.05128 22 3PX -0.00001 0.00003 0.00007 0.00011 0.00087 23 3PY -0.00001 -0.00002 -0.00011 -0.00007 -0.00064 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00001 0.00161 0.00204 -0.00248 0.00991 26 4PX 0.00004 -0.00003 -0.00075 0.00105 -0.00128 27 4PY 0.00000 0.00003 0.00104 -0.00104 0.00106 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00034 0.00755 -0.00019 0.00011 0.01115 30 5YY 0.00035 0.00756 -0.00029 0.00025 0.01104 31 5ZZ 0.00036 0.00755 -0.00015 0.00007 0.01125 32 5XY 0.00000 0.00000 0.00008 0.00000 0.00033 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.00000 -0.00001 -0.00019 0.00024 0.00027 36 2S -0.00001 -0.00001 0.00134 -0.00082 0.00070 37 4 C 1S 0.00000 0.00000 0.70175 0.70230 -0.00009 38 2S 0.00011 0.00001 0.03430 0.03519 0.00032 39 2PX 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0.00000 0.00000 0.00000 0.00000 -0.00061 36 37 38 39 40 36 2S 0.11380 37 4 C 1S 0.00033 2.05232 38 2S -0.00519 -0.01432 0.33323 39 2PX -0.00627 0.00000 0.00000 0.41091 40 2PY -0.00071 0.00000 0.00000 0.00000 0.36586 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.01535 -0.03141 0.23191 0.00000 0.00000 43 3PX -0.00685 0.00000 0.00000 0.07508 0.00000 44 3PY -0.00183 0.00000 0.00000 0.00000 0.08784 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00010 -0.00152 0.00120 0.00000 0.00000 47 4YY 0.00029 -0.00165 0.00229 0.00000 0.00000 48 4ZZ 0.00011 -0.00084 -0.01248 0.00000 0.00000 49 4XY 0.00034 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00001 53 2S 0.00000 0.00000 0.00000 -0.00014 -0.00037 54 2PX 0.00000 0.00000 -0.00011 -0.00019 -0.00054 55 2PY 0.00000 0.00000 -0.00022 -0.00050 -0.00092 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00002 0.00000 -0.00093 0.00294 0.00861 58 3PX 0.00029 -0.00042 0.00810 0.00601 0.02507 59 3PY 0.00014 -0.00075 0.01668 0.02273 0.03717 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00004 0.00139 -0.01557 -0.00411 -0.00784 62 4PX 0.00197 -0.00019 0.00213 -0.00144 0.00715 63 4PY 0.00069 0.00002 0.00346 0.00590 0.00886 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5XX 0.00000 -0.00001 0.00024 -0.00038 0.00147 66 5YY 0.00001 -0.00004 0.00179 0.00328 0.00079 67 5ZZ 0.00000 0.00000 -0.00022 -0.00023 -0.00040 68 5XY 0.00000 -0.00006 0.00201 0.00075 0.00370 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.00061 -0.00218 0.03577 0.02715 0.07091 72 2S -0.00105 -0.00161 0.01906 0.01451 0.03700 41 42 43 44 45 41 2PZ 0.38048 42 3S 0.00000 0.31629 43 3PX 0.00000 0.00000 0.06789 44 3PY 0.00000 0.00000 0.00000 0.06779 45 3PZ 0.14512 0.00000 0.00000 0.00000 0.17308 46 4XX 0.00000 -0.00110 0.00000 0.00000 0.00000 47 4YY 0.00000 0.00526 0.00000 0.00000 0.00000 48 4ZZ 0.00000 -0.00880 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 Cl 1S 0.00000 -0.00004 -0.00003 0.00001 0.00000 53 2S 0.00000 0.00139 0.00080 -0.00029 0.00000 54 2PX 0.00000 -0.00105 0.00006 -0.00144 0.00000 55 2PY 0.00000 -0.00076 -0.00154 -0.00106 0.00000 56 2PZ -0.00003 0.00000 0.00000 0.00000 -0.00016 57 3S 0.00000 -0.01339 -0.00466 0.00273 0.00000 58 3PX 0.00000 0.02986 0.00106 0.02731 0.00000 59 3PY 0.00000 0.01951 0.03500 0.01632 0.00000 60 3PZ 0.00251 0.00000 0.00000 0.00000 0.00506 61 4S 0.00000 -0.04450 -0.00884 -0.01649 0.00000 62 4PX 0.00000 0.02185 0.00685 0.01167 0.00000 63 4PY 0.00000 -0.00602 0.01883 0.00150 0.00000 64 4PZ -0.00163 0.00000 0.00000 0.00000 -0.00499 65 5XX 0.00000 0.00083 -0.00073 0.00209 0.00000 66 5YY 0.00000 0.00390 0.00327 0.00100 0.00000 67 5ZZ 0.00000 -0.00120 -0.00065 -0.00118 0.00000 68 5XY 0.00000 0.00190 0.00000 0.00093 0.00000 69 5XZ 0.00066 0.00000 0.00000 0.00000 0.00089 70 5YZ 0.00122 0.00000 0.00000 0.00000 0.00167 71 6 H 1S 0.00000 0.04397 0.01384 0.03839 0.00000 72 2S 0.00000 0.02925 0.00729 0.03180 0.00000 46 47 48 49 50 46 4XX 0.00105 47 4YY -0.00023 0.00187 48 4ZZ 0.00002 -0.00004 0.00105 49 4XY 0.00000 0.00000 0.00000 0.00204 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00100 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 -0.00004 0.00000 -0.00007 0.00000 54 2PX 0.00001 -0.00008 0.00000 -0.00002 0.00000 55 2PY -0.00004 -0.00001 0.00000 -0.00011 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 57 3S 0.00012 0.00103 -0.00013 0.00146 0.00000 58 3PX -0.00099 0.00441 -0.00028 0.00033 0.00000 59 3PY 0.00222 -0.00052 -0.00034 0.00355 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00100 61 4S 0.00009 -0.00007 0.00029 0.00005 0.00000 62 4PX -0.00174 0.00351 -0.00028 0.00001 0.00000 63 4PY 0.00267 -0.00151 0.00003 0.00043 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00082 65 5XX 0.00000 0.00000 0.00000 0.00002 0.00000 66 5YY 0.00003 0.00014 -0.00003 0.00013 0.00000 67 5ZZ 0.00000 -0.00002 0.00001 -0.00003 0.00000 68 5XY 0.00000 0.00020 -0.00004 0.00022 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 71 6 H 1S -0.00092 0.00351 -0.00077 0.00349 0.00000 72 2S -0.00220 0.00343 -0.00078 0.00069 0.00000 51 52 53 54 55 51 4YZ 0.00049 52 5 Cl 1S 0.00000 2.16076 53 2S 0.00000 -0.16508 2.38785 54 2PX 0.00000 0.00000 0.00000 2.11019 55 2PY 0.00000 0.00000 0.00000 0.00000 2.09307 56 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00056 -0.15179 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 -0.10307 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.08828 60 3PZ 0.00139 0.00000 0.00000 0.00000 0.00000 61 4S 0.00000 0.00228 -0.07195 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 -0.01324 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 -0.01005 64 4PZ 0.00101 0.00000 0.00000 0.00000 0.00000 65 5XX 0.00000 0.00006 -0.00428 0.00000 0.00000 66 5YY 0.00000 0.00006 -0.00464 0.00000 0.00000 67 5ZZ 0.00000 0.00006 -0.00383 0.00000 0.00000 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00002 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00004 0.00000 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 0.00007 -0.00004 0.00037 56 57 58 59 60 56 2PZ 2.12556 57 3S 0.00000 1.23418 58 3PX 0.00000 0.00000 0.96012 59 3PY 0.00000 0.00000 0.00000 0.84010 60 3PZ -0.11631 0.00000 0.00000 0.00000 1.06304 61 4S 0.00000 0.42357 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.27313 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.20141 0.00000 64 4PZ -0.01672 0.00000 0.00000 0.00000 0.35075 65 5XX 0.00000 -0.00966 0.00000 0.00000 0.00000 66 5YY 0.00000 -0.00611 0.00000 0.00000 0.00000 67 5ZZ 0.00000 -0.01451 0.00000 0.00000 0.00000 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.00000 -0.00017 0.00003 -0.00111 0.00000 72 2S 0.00000 -0.00133 0.00128 -0.01587 0.00000 61 62 63 64 65 61 4S 0.26683 62 4PX 0.00000 0.21349 63 4PY 0.00000 0.00000 0.14028 64 4PZ 0.00000 0.00000 0.00000 0.30196 65 5XX -0.00411 0.00000 0.00000 0.00000 0.00191 66 5YY -0.00778 0.00000 0.00000 0.00000 0.00010 67 5ZZ -0.00056 0.00000 0.00000 0.00000 0.00016 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.00042 0.00060 -0.00867 0.00000 -0.00001 72 2S 0.00244 0.00370 -0.02807 0.00000 -0.00023 66 67 68 69 70 66 5YY 0.00419 67 5ZZ -0.00022 0.00168 68 5XY 0.00000 0.00000 0.00456 69 5XZ 0.00000 0.00000 0.00000 0.00099 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00185 71 6 H 1S 0.00005 0.00000 -0.00001 0.00000 0.00000 72 2S 0.00018 0.00006 -0.00010 0.00000 0.00000 71 72 71 6 H 1S 0.21189 72 2S 0.09384 0.11381 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.70932 3 2PX 0.74058 4 2PY 0.65119 5 2PZ 0.62372 6 3S 0.56171 7 3PX 0.21683 8 3PY 0.25936 9 3PZ 0.44287 10 4XX 0.00876 11 4YY 0.01411 12 4ZZ -0.02629 13 4XY 0.01576 14 4XZ 0.00806 15 4YZ 0.00295 16 2 Cl 1S 1.99865 17 2S 1.98784 18 2PX 1.99105 19 2PY 1.98988 20 2PZ 1.99237 21 3S 1.46906 22 3PX 1.20831 23 3PY 1.09193 24 3PZ 1.30377 25 4S 0.51881 26 4PX 0.48183 27 4PY 0.34207 28 4PZ 0.61868 29 5XX -0.01232 30 5YY -0.00024 31 5ZZ -0.02107 32 5XY 0.01387 33 5XZ 0.00270 34 5YZ 0.00488 35 3 H 1S 0.52228 36 2S 0.27496 37 4 C 1S 1.99177 38 2S 0.70932 39 2PX 0.74058 40 2PY 0.65119 41 2PZ 0.62372 42 3S 0.56170 43 3PX 0.21683 44 3PY 0.25936 45 3PZ 0.44287 46 4XX 0.00876 47 4YY 0.01411 48 4ZZ -0.02629 49 4XY 0.01576 50 4XZ 0.00806 51 4YZ 0.00295 52 5 Cl 1S 1.99865 53 2S 1.98784 54 2PX 1.99105 55 2PY 1.98988 56 2PZ 1.99237 57 3S 1.46906 58 3PX 1.20831 59 3PY 1.09193 60 3PZ 1.30377 61 4S 0.51881 62 4PX 0.48183 63 4PY 0.34206 64 4PZ 0.61868 65 5XX -0.01232 66 5YY -0.00024 67 5ZZ -0.02107 68 5XY 0.01387 69 5XZ 0.00270 70 5YZ 0.00488 71 6 H 1S 0.52228 72 2S 0.27496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127997 0.263470 0.371609 0.577364 -0.078086 -0.041654 2 Cl 0.263470 16.832499 -0.047240 -0.078086 0.007980 0.003440 3 H 0.371609 -0.047240 0.513372 -0.041654 0.003440 -0.002285 4 C 0.577364 -0.078086 -0.041654 5.127996 0.263470 0.371608 5 Cl -0.078086 0.007980 0.003440 0.263470 16.832494 -0.047241 6 H -0.041654 0.003440 -0.002285 0.371608 -0.047241 0.513373 Mulliken atomic charges: 1 1 C -0.220699 2 Cl 0.017938 3 H 0.202759 4 C -0.220698 5 Cl 0.017942 6 H 0.202758 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017940 2 Cl 0.017938 3 H 0.000000 4 C -0.017940 5 Cl 0.017942 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.203654 2 Cl -0.246614 3 H 0.042959 4 C 0.203654 5 Cl -0.246610 6 H 0.042957 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.246613 2 Cl -0.246614 3 H 0.000000 4 C 0.246611 5 Cl -0.246610 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 538.8062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.0490 Z= 0.0000 Tot= 2.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1637 YY= -32.2739 ZZ= -38.1793 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2914 YY= 3.5984 ZZ= -2.3070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.1278 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.5217 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.1136 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.1129 YYYY= -134.9341 ZZZZ= -40.9732 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.9639 XXZZ= -91.7034 YYZZ= -34.2978 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.833216267172D+02 E-N=-2.732992615928D+03 KE= 9.941893208149D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.56289 136.90707 2 (A)--O -101.56289 136.90707 3 (A)--O -10.26594 15.87527 4 (A)--O -10.26505 15.88916 5 (A)--O -9.47929 21.54770 6 (A)--O -9.47926 21.54826 7 (A)--O -7.24338 20.52959 8 (A)--O -7.24335 20.53570 9 (A)--O -7.23366 20.55414 10 (A)--O -7.23365 20.55614 11 (A)--O -7.23291 20.55163 12 (A)--O -7.23289 20.55633 13 (A)--O -0.90329 2.36227 14 (A)--O -0.86102 2.88990 15 (A)--O -0.74536 2.30734 16 (A)--O -0.58417 1.88491 17 (A)--O -0.51677 1.21371 18 (A)--O -0.46832 2.11569 19 (A)--O -0.41296 1.93698 20 (A)--O -0.39552 1.59785 21 (A)--O -0.34682 2.24854 22 (A)--O -0.32794 2.23139 23 (A)--O -0.31811 2.46396 24 (A)--O -0.25969 1.88408 25 (A)--V -0.01464 1.56589 26 (A)--V 0.00914 2.36514 27 (A)--V 0.05617 2.17281 28 (A)--V 0.09004 0.94037 29 (A)--V 0.19041 1.16022 30 (A)--V 0.29948 1.49224 31 (A)--V 0.31723 2.00856 32 (A)--V 0.39214 2.26256 33 (A)--V 0.40408 2.60041 34 (A)--V 0.42058 2.60480 35 (A)--V 0.42989 2.64679 36 (A)--V 0.43508 2.93084 37 (A)--V 0.46249 1.61674 38 (A)--V 0.47300 2.66942 39 (A)--V 0.53991 2.06571 40 (A)--V 0.55178 2.75175 41 (A)--V 0.55471 1.83438 42 (A)--V 0.60827 2.34122 43 (A)--V 0.75865 3.04516 44 (A)--V 0.80624 2.32114 45 (A)--V 0.82072 2.51444 46 (A)--V 0.82736 2.30892 47 (A)--V 0.83554 2.70825 48 (A)--V 0.85505 2.61991 49 (A)--V 0.85599 2.61907 50 (A)--V 0.87893 2.76353 51 (A)--V 0.88134 2.54220 52 (A)--V 0.90445 2.53667 53 (A)--V 0.95836 2.48782 54 (A)--V 1.02925 2.89592 55 (A)--V 1.08163 2.42225 56 (A)--V 1.09355 2.69918 57 (A)--V 1.13241 2.94249 58 (A)--V 1.37149 2.74631 59 (A)--V 1.41865 2.67616 60 (A)--V 1.59547 2.86184 61 (A)--V 1.86449 3.13232 62 (A)--V 1.88205 3.27317 63 (A)--V 1.93087 3.67874 64 (A)--V 2.06316 3.51472 65 (A)--V 2.26269 3.84976 66 (A)--V 2.32938 3.63899 67 (A)--V 2.62665 4.43028 68 (A)--V 2.67347 4.86858 69 (A)--V 3.99183 11.06217 70 (A)--V 4.13614 11.69935 71 (A)--V 4.27559 14.04850 72 (A)--V 4.36252 13.17451 Total kinetic energy from orbitals= 9.941893208149D+02 Exact polarizability: 57.800 0.000 41.712 0.000 0.000 18.424 Approx polarizability: 87.475 0.000 63.111 0.000 0.000 26.000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123068 0.000000001 0.000189975 2 17 -0.000014817 0.000000000 -0.000108518 3 1 -0.000026735 0.000000000 -0.000028989 4 6 -0.000220895 -0.000000002 -0.000032313 5 17 0.000102377 0.000000001 -0.000032185 6 1 0.000037001 0.000000000 0.000012030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220895 RMS 0.000084214 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000123( 1) 0.000000( 7) 0.000190( 13) 2 Cl -0.000015( 2) 0.000000( 8) -0.000109( 14) 3 H -0.000027( 3) 0.000000( 9) -0.000029( 15) 4 C -0.000221( 4) 0.000000( 10) -0.000032( 16) 5 Cl 0.000102( 5) 0.000000( 11) -0.000032( 17) 6 H 0.000037( 6) 0.000000( 12) 0.000012( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000220895 RMS 0.000084214 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 183.3216267172 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 183.3216267172 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= 4158993. SCF Done: E(RB+HF-LYP) = -997.778666680 A.U. after 9 cycles Convg = 0.9718D-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= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 39.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56569-101.56014 -10.26602 -10.26497 -9.48210 Alpha occ. eigenvalues -- -9.47648 -7.24614 -7.24062 -7.23649 -7.23578 Alpha occ. eigenvalues -- -7.23085 -7.23006 -0.90342 -0.86093 -0.74536 Alpha occ. eigenvalues -- -0.58419 -0.51679 -0.46835 -0.41290 -0.39565 Alpha occ. eigenvalues -- -0.34675 -0.32884 -0.31722 -0.25966 Alpha virt. eigenvalues -- -0.01463 0.00901 0.05620 0.09005 0.19047 Alpha virt. eigenvalues -- 0.29943 0.31714 0.39148 0.40388 0.42031 Alpha virt. eigenvalues -- 0.43017 0.43564 0.46253 0.47322 0.53991 Alpha virt. eigenvalues -- 0.55172 0.55485 0.60830 0.75861 0.80625 Alpha virt. eigenvalues -- 0.82062 0.82722 0.83549 0.85247 0.85856 Alpha virt. eigenvalues -- 0.87885 0.88162 0.90453 0.95832 1.02919 Alpha virt. eigenvalues -- 1.08163 1.09357 1.13248 1.37150 1.41865 Alpha virt. eigenvalues -- 1.59547 1.86450 1.88205 1.93087 2.06316 Alpha virt. eigenvalues -- 2.26269 2.32939 2.62665 2.67347 3.99181 Alpha virt. eigenvalues -- 4.13614 4.27553 4.36258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.137535 0.259077 0.370929 0.577160 -0.079413 -0.042826 2 Cl 0.259077 16.847618 -0.048294 -0.076752 0.007989 0.003460 3 H 0.370929 -0.048294 0.518990 -0.040461 0.003422 -0.002283 4 C 0.577160 -0.076752 -0.040461 5.119064 0.267723 0.372210 5 Cl -0.079413 0.007989 0.003422 0.267723 16.817462 -0.046206 6 H -0.042826 0.003460 -0.002283 0.372210 -0.046206 0.507860 Mulliken atomic charges: 1 1 C -0.222461 2 Cl 0.006901 3 H 0.197696 4 C -0.218944 5 Cl 0.029023 6 H 0.207786 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024765 2 Cl 0.006901 3 H 0.000000 4 C -0.011159 5 Cl 0.029023 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.194027 2 Cl -0.256588 3 H 0.038138 4 C 0.213282 5 Cl -0.236652 6 H 0.047793 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.232165 2 Cl -0.256588 3 H 0.000000 4 C 0.261075 5 Cl -0.236652 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 538.8070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2777 Y= 2.0487 Z= 0.0000 Tot= 2.0674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1640 YY= -32.2745 ZZ= -38.1795 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2913 YY= 3.5982 ZZ= -2.3068 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4866 YYY= 2.1268 ZZZ= 0.0000 XYY= -0.4270 XXY= -0.5223 XXZ= 0.0000 XZZ= -0.1835 YZZ= -2.1141 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.1189 YYYY= -134.9379 ZZZZ= -40.9735 XXXY= 0.4064 XXXZ= 0.0000 YYYX= -0.2336 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.9667 XXZZ= -91.7036 YYZZ= -34.2983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0078 N-N= 1.833216267172D+02 E-N=-2.732992255528D+03 KE= 9.941892267198D+02 Exact polarizability: 57.802 0.148 41.715 0.000 0.000 18.424 Approx polarizability: 87.479 0.402 63.118 0.000 0.000 26.001 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448331 0.001312259 0.000000000 2 17 0.000623942 -0.000743988 0.000000000 3 1 -0.000036955 -0.000081851 0.000000000 4 6 -0.000899682 -0.001506793 0.000000000 5 17 0.000735963 0.000913311 0.000000000 6 1 0.000025063 0.000107061 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506793 RMS 0.000638646 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 183.3216267172 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 183.3216267172 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= 4158993. SCF Done: E(RB+HF-LYP) = -997.778666641 A.U. after 9 cycles Convg = 0.9718D-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= 2.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 39.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56569-101.56014 -10.26602 -10.26497 -9.48210 Alpha occ. eigenvalues -- -9.47648 -7.24614 -7.24062 -7.23649 -7.23578 Alpha occ. eigenvalues -- -7.23085 -7.23006 -0.90342 -0.86093 -0.74536 Alpha occ. eigenvalues -- -0.58419 -0.51679 -0.46835 -0.41290 -0.39565 Alpha occ. eigenvalues -- -0.34675 -0.32884 -0.31722 -0.25966 Alpha virt. eigenvalues -- -0.01463 0.00901 0.05620 0.09005 0.19047 Alpha virt. eigenvalues -- 0.29943 0.31714 0.39148 0.40388 0.42031 Alpha virt. eigenvalues -- 0.43017 0.43564 0.46253 0.47322 0.53991 Alpha virt. eigenvalues -- 0.55172 0.55485 0.60830 0.75861 0.80625 Alpha virt. eigenvalues -- 0.82062 0.82722 0.83549 0.85247 0.85856 Alpha virt. eigenvalues -- 0.87885 0.88162 0.90453 0.95832 1.02919 Alpha virt. eigenvalues -- 1.08163 1.09357 1.13248 1.37150 1.41865 Alpha virt. eigenvalues -- 1.59547 1.86450 1.88205 1.93087 2.06316 Alpha virt. eigenvalues -- 2.26269 2.32939 2.62665 2.67347 3.99181 Alpha virt. eigenvalues -- 4.13614 4.27553 4.36258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119064 0.267723 0.372211 0.577160 -0.076752 -0.040461 2 Cl 0.267723 16.817467 -0.046206 -0.079413 0.007989 0.003422 3 H 0.372211 -0.046206 0.507858 -0.042826 0.003460 -0.002283 4 C 0.577160 -0.079413 -0.042826 5.137534 0.259078 0.370929 5 Cl -0.076752 0.007989 0.003460 0.259078 16.847613 -0.048294 6 H -0.040461 0.003422 -0.002283 0.370929 -0.048294 0.518992 Mulliken atomic charges: 1 1 C -0.218944 2 Cl 0.029018 3 H 0.207786 4 C -0.222461 5 Cl 0.006906 6 H 0.197695 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011158 2 Cl 0.029018 3 H 0.000000 4 C -0.024766 5 Cl 0.006906 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.213283 2 Cl -0.236656 3 H 0.047794 4 C 0.194026 5 Cl -0.256584 6 H 0.038136 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.261077 2 Cl -0.236656 3 H 0.000000 4 C 0.232162 5 Cl -0.256584 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 538.8070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2776 Y= 2.0487 Z= 0.0000 Tot= 2.0674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1640 YY= -32.2745 ZZ= -38.1795 XY= -0.0016 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2913 YY= 3.5982 ZZ= -2.3068 XY= -0.0016 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4863 YYY= 2.1268 ZZZ= 0.0000 XYY= 0.4270 XXY= -0.5223 XXZ= 0.0000 XZZ= 0.1835 YZZ= -2.1141 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.1189 YYYY= -134.9379 ZZZZ= -40.9735 XXXY= -0.4062 XXXZ= 0.0000 YYYX= 0.2339 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.9667 XXZZ= -91.7036 YYZZ= -34.2983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0078 N-N= 1.833216267172D+02 E-N=-2.732992255551D+03 KE= 9.941892266986D+02 Exact polarizability: 57.802 -0.148 41.715 0.000 0.000 18.424 Approx polarizability: 87.479 -0.402 63.118 0.000 0.000 26.001 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000901239 -0.001511086 0.000000000 2 17 -0.000737121 0.000915312 0.000000000 3 1 -0.000025467 0.000107684 0.000000000 4 6 0.000449886 0.001316549 0.000000000 5 17 -0.000625082 -0.000745991 0.000000000 6 1 0.000036545 -0.000082468 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511086 RMS 0.000640315 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 183.3216267172 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 183.3216267172 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= 4158993. SCF Done: E(RB+HF-LYP) = -997.777114636 A.U. after 8 cycles Convg = 0.7795D-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. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 39.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56280-101.56280 -10.26767 -10.26679 -9.47913 Alpha occ. eigenvalues -- -9.47911 -7.24327 -7.24324 -7.23349 -7.23347 Alpha occ. eigenvalues -- -7.23273 -7.23271 -0.90379 -0.86103 -0.74665 Alpha occ. eigenvalues -- -0.58577 -0.51892 -0.46854 -0.41395 -0.39616 Alpha occ. eigenvalues -- -0.34650 -0.32780 -0.31782 -0.26041 Alpha virt. eigenvalues -- -0.01635 0.00908 0.05517 0.08496 0.18624 Alpha virt. eigenvalues -- 0.29810 0.31803 0.39219 0.40624 0.42122 Alpha virt. eigenvalues -- 0.42979 0.43639 0.46072 0.47405 0.53819 Alpha virt. eigenvalues -- 0.55216 0.55280 0.60639 0.75719 0.80434 Alpha virt. eigenvalues -- 0.82070 0.82584 0.83363 0.85541 0.85636 Alpha virt. eigenvalues -- 0.87723 0.88027 0.90423 0.95749 1.02886 Alpha virt. eigenvalues -- 1.07906 1.09333 1.13224 1.37041 1.41687 Alpha virt. eigenvalues -- 1.59396 1.86284 1.87990 1.92950 2.06138 Alpha virt. eigenvalues -- 2.26101 2.32761 2.62489 2.67170 3.99043 Alpha virt. eigenvalues -- 4.13504 4.27548 4.36209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135634 0.265607 0.371006 0.570909 -0.077690 -0.043882 2 Cl 0.265607 16.820915 -0.047807 -0.077690 0.008089 0.003463 3 H 0.371006 -0.047807 0.525386 -0.043882 0.003463 -0.002324 4 C 0.570909 -0.077690 -0.043882 5.135632 0.265607 0.371006 5 Cl -0.077690 0.008089 0.003463 0.265607 16.820910 -0.047807 6 H -0.043882 0.003463 -0.002324 0.371006 -0.047807 0.525388 Mulliken atomic charges: 1 1 C -0.221583 2 Cl 0.027423 3 H 0.194158 4 C -0.221582 5 Cl 0.027428 6 H 0.194157 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027425 2 Cl 0.027423 3 H 0.000000 4 C -0.027425 5 Cl 0.027428 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.203395 2 Cl -0.238721 3 H 0.035325 4 C 0.203396 5 Cl -0.238717 6 H 0.035323 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.238720 2 Cl -0.238721 3 H 0.000000 4 C 0.238719 5 Cl -0.238717 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 538.8152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8483 Z= 0.0000 Tot= 1.8483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0440 YY= -32.4143 ZZ= -38.1707 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1676 YY= 3.4620 ZZ= -2.2943 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 1.3470 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.0384 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.2068 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.0601 YYYY= -136.1217 ZZZZ= -40.9464 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.0312 XXZZ= -91.6104 YYZZ= -34.3387 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.833216267172D+02 E-N=-2.732969507226D+03 KE= 9.941877331099D+02 Exact polarizability: 57.950 0.000 41.883 0.000 0.000 18.420 Approx polarizability: 87.835 0.000 63.447 0.000 0.000 25.997 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957179 -0.000834173 0.000000000 2 17 -0.000410362 0.000719936 0.000000000 3 1 -0.000058826 0.000113404 0.000000000 4 6 -0.000955682 -0.000829895 0.000000000 5 17 0.000409251 0.000717963 0.000000000 6 1 0.000058440 0.000112765 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957179 RMS 0.000506415 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 183.3216267172 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 183.3216267172 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= 4158993. SCF Done: E(RB+HF-LYP) = -997.780161231 A.U. after 8 cycles Convg = 0.8795D-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. Inv2: IOpt= 1 Iter= 1 AM= 4.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 39.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56302-101.56301 -10.26421 -10.26333 -9.47946 Alpha occ. eigenvalues -- -9.47944 -7.24352 -7.24349 -7.23385 -7.23384 Alpha occ. eigenvalues -- -7.23312 -7.23310 -0.90282 -0.86103 -0.74408 Alpha occ. eigenvalues -- -0.58261 -0.51464 -0.46810 -0.41197 -0.39492 Alpha occ. eigenvalues -- -0.34715 -0.32809 -0.31841 -0.25897 Alpha virt. eigenvalues -- -0.01293 0.00918 0.05706 0.09511 0.19464 Alpha virt. eigenvalues -- 0.30082 0.31637 0.39203 0.40194 0.41991 Alpha virt. eigenvalues -- 0.42992 0.43384 0.46429 0.47194 0.54163 Alpha virt. eigenvalues -- 0.55076 0.55729 0.61014 0.76009 0.80806 Alpha virt. eigenvalues -- 0.82073 0.82882 0.83725 0.85468 0.85560 Alpha virt. eigenvalues -- 0.88082 0.88252 0.90467 0.95921 1.02965 Alpha virt. eigenvalues -- 1.08415 1.09377 1.13261 1.37257 1.42043 Alpha virt. eigenvalues -- 1.59697 1.86613 1.88419 1.93223 2.06492 Alpha virt. eigenvalues -- 2.26436 2.33115 2.62840 2.67524 3.99321 Alpha virt. eigenvalues -- 4.13722 4.27569 4.36294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120792 0.261244 0.372048 0.583678 -0.078497 -0.039493 2 Cl 0.261244 16.844154 -0.046677 -0.078497 0.007868 0.003416 3 H 0.372048 -0.046677 0.501676 -0.039492 0.003416 -0.002247 4 C 0.583678 -0.078497 -0.039492 5.120791 0.261244 0.372048 5 Cl -0.078497 0.007868 0.003416 0.261244 16.844149 -0.046678 6 H -0.039493 0.003416 -0.002247 0.372048 -0.046678 0.501677 Mulliken atomic charges: 1 1 C -0.219772 2 Cl 0.008493 3 H 0.211276 4 C -0.219771 5 Cl 0.008498 6 H 0.211275 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008496 2 Cl 0.008493 3 H 0.000000 4 C -0.008496 5 Cl 0.008498 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.204037 2 Cl -0.254548 3 H 0.050510 4 C 0.204037 5 Cl -0.254544 6 H 0.050508 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.254546 2 Cl -0.254548 3 H 0.000000 4 C 0.254545 5 Cl -0.254544 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 538.7994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.2490 Z= 0.0000 Tot= 2.2490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2834 YY= -32.1361 ZZ= -38.1881 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4142 YY= 3.7331 ZZ= -2.3189 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.9023 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0069 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.0210 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.1666 YYYY= -133.7693 ZZZZ= -41.0001 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.9049 XXZZ= -91.7964 YYZZ= -34.2584 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.833216267172D+02 E-N=-2.733015050607D+03 KE= 9.941907940392D+02 Exact polarizability: 57.655 0.000 41.548 0.000 0.000 18.428 Approx polarizability: 87.129 0.000 62.787 0.000 0.000 26.004 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550037 0.000638092 0.000000000 2 17 0.000270895 -0.000575754 0.000000000 3 1 -0.000008134 -0.000063170 0.000000000 4 6 0.000551485 0.000642352 0.000000000 5 17 -0.000271984 -0.000577692 0.000000000 6 1 0.000007773 -0.000063827 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642352 RMS 0.000353335 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 183.3216267172 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 183.3216267172 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= 4158993. SCF Done: E(RB+HF-LYP) = -997.778596349 A.U. after 7 cycles Convg = 0.5531D-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. Inv2: IOpt= 1 Iter= 1 AM= 5.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 39.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56290-101.56290 -10.26594 -10.26506 -9.47929 Alpha occ. eigenvalues -- -9.47927 -7.24338 -7.24335 -7.23366 -7.23365 Alpha occ. eigenvalues -- -7.23292 -7.23289 -0.90330 -0.86103 -0.74536 Alpha occ. eigenvalues -- -0.58417 -0.51677 -0.46832 -0.41297 -0.39552 Alpha occ. eigenvalues -- -0.34682 -0.32794 -0.31811 -0.25970 Alpha virt. eigenvalues -- -0.01464 0.00914 0.05617 0.09004 0.19040 Alpha virt. eigenvalues -- 0.29947 0.31719 0.39209 0.40406 0.42058 Alpha virt. eigenvalues -- 0.42993 0.43508 0.46249 0.47304 0.53986 Alpha virt. eigenvalues -- 0.55179 0.55476 0.60827 0.75865 0.80624 Alpha virt. eigenvalues -- 0.82071 0.82738 0.83554 0.85505 0.85599 Alpha virt. eigenvalues -- 0.87893 0.88134 0.90445 0.95835 1.02925 Alpha virt. eigenvalues -- 1.08163 1.09355 1.13241 1.37149 1.41865 Alpha virt. eigenvalues -- 1.59547 1.86449 1.88205 1.93087 2.06316 Alpha virt. eigenvalues -- 2.26269 2.32938 2.62665 2.67347 3.99183 Alpha virt. eigenvalues -- 4.13614 4.27559 4.36252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128033 0.263456 0.371607 0.577350 -0.078090 -0.041654 2 Cl 0.263456 16.832519 -0.047241 -0.078090 0.007979 0.003440 3 H 0.371607 -0.047241 0.513370 -0.041654 0.003440 -0.002285 4 C 0.577350 -0.078090 -0.041654 5.128032 0.263457 0.371607 5 Cl -0.078090 0.007979 0.003440 0.263457 16.832514 -0.047241 6 H -0.041654 0.003440 -0.002285 0.371607 -0.047241 0.513372 Mulliken atomic charges: 1 1 C -0.220702 2 Cl 0.017938 3 H 0.202762 4 C -0.220702 5 Cl 0.017942 6 H 0.202761 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017939 2 Cl 0.017938 3 H 0.000000 4 C -0.017940 5 Cl 0.017942 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.203664 2 Cl -0.246633 3 H 0.042968 4 C 0.203663 5 Cl -0.246629 6 H 0.042967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.246632 2 Cl -0.246633 3 H 0.000000 4 C 0.246630 5 Cl -0.246629 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 538.8064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.0490 Z= -0.0885 Tot= 2.0509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1637 YY= -32.2739 ZZ= -38.1795 XY= 0.0000 XZ= 0.0000 YZ= -0.0112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2913 YY= 3.5984 ZZ= -2.3071 XY= 0.0000 XZ= 0.0000 YZ= -0.0112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.1279 ZZZ= -0.1178 XYY= 0.0000 XXY= -0.5217 XXZ= -0.2090 XZZ= 0.0000 YZZ= -2.1136 YYZ= -0.0807 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.1135 YYYY= -134.9340 ZZZZ= -40.9736 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -0.0455 ZZZX= 0.0000 ZZZY= -0.0068 XXYY= -91.9640 XXZZ= -91.7038 YYZZ= -34.2979 XXYZ= 0.0341 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.833216267172D+02 E-N=-2.732992516178D+03 KE= 9.941892885788D+02 Exact polarizability: 57.800 0.000 41.712 0.000 -0.004 18.424 Approx polarizability: 87.476 0.000 63.111 0.000 -0.001 26.000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206388 -0.000095243 0.000256307 2 17 -0.000070238 0.000083576 0.000069751 3 1 -0.000038014 0.000010831 -0.000326054 4 6 -0.000204829 -0.000090950 0.000256306 5 17 0.000069087 0.000081573 0.000069743 6 1 0.000037606 0.000010212 -0.000326053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326054 RMS 0.000163649 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 183.3216267172 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 183.3216267172 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= 4158993. SCF Done: E(RB+HF-LYP) = -997.778596349 A.U. after 7 cycles Convg = 0.5531D-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. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 39.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56290-101.56290 -10.26594 -10.26506 -9.47929 Alpha occ. eigenvalues -- -9.47927 -7.24338 -7.24335 -7.23366 -7.23365 Alpha occ. eigenvalues -- -7.23292 -7.23289 -0.90330 -0.86103 -0.74536 Alpha occ. eigenvalues -- -0.58417 -0.51677 -0.46832 -0.41297 -0.39552 Alpha occ. eigenvalues -- -0.34682 -0.32794 -0.31811 -0.25970 Alpha virt. eigenvalues -- -0.01464 0.00914 0.05617 0.09004 0.19040 Alpha virt. eigenvalues -- 0.29947 0.31719 0.39209 0.40406 0.42058 Alpha virt. eigenvalues -- 0.42993 0.43508 0.46249 0.47304 0.53986 Alpha virt. eigenvalues -- 0.55179 0.55476 0.60827 0.75865 0.80624 Alpha virt. eigenvalues -- 0.82071 0.82738 0.83554 0.85505 0.85599 Alpha virt. eigenvalues -- 0.87893 0.88134 0.90445 0.95835 1.02925 Alpha virt. eigenvalues -- 1.08163 1.09355 1.13241 1.37149 1.41865 Alpha virt. eigenvalues -- 1.59547 1.86449 1.88205 1.93087 2.06316 Alpha virt. eigenvalues -- 2.26269 2.32938 2.62665 2.67347 3.99183 Alpha virt. eigenvalues -- 4.13614 4.27559 4.36252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128033 0.263456 0.371607 0.577350 -0.078090 -0.041654 2 Cl 0.263456 16.832519 -0.047241 -0.078090 0.007979 0.003440 3 H 0.371607 -0.047241 0.513370 -0.041654 0.003440 -0.002285 4 C 0.577350 -0.078090 -0.041654 5.128032 0.263457 0.371607 5 Cl -0.078090 0.007979 0.003440 0.263457 16.832514 -0.047241 6 H -0.041654 0.003440 -0.002285 0.371607 -0.047241 0.513372 Mulliken atomic charges: 1 1 C -0.220702 2 Cl 0.017938 3 H 0.202762 4 C -0.220702 5 Cl 0.017942 6 H 0.202761 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017939 2 Cl 0.017938 3 H 0.000000 4 C -0.017940 5 Cl 0.017942 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.203664 2 Cl -0.246633 3 H 0.042968 4 C 0.203663 5 Cl -0.246629 6 H 0.042967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.246632 2 Cl -0.246633 3 H 0.000000 4 C 0.246630 5 Cl -0.246629 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 538.8064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.0490 Z= 0.0885 Tot= 2.0509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1637 YY= -32.2739 ZZ= -38.1795 XY= 0.0000 XZ= 0.0000 YZ= 0.0112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2913 YY= 3.5984 ZZ= -2.3071 XY= 0.0000 XZ= 0.0000 YZ= 0.0112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.1279 ZZZ= 0.1178 XYY= 0.0000 XXY= -0.5217 XXZ= 0.2090 XZZ= 0.0000 YZZ= -2.1136 YYZ= 0.0807 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.1135 YYYY= -134.9340 ZZZZ= -40.9736 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0455 ZZZX= 0.0000 ZZZY= 0.0068 XXYY= -91.9640 XXZZ= -91.7038 YYZZ= -34.2979 XXYZ= -0.0341 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.833216267172D+02 E-N=-2.732992516178D+03 KE= 9.941892885788D+02 Exact polarizability: 57.800 0.000 41.712 0.000 0.004 18.424 Approx polarizability: 87.476 0.000 63.111 0.000 0.001 26.000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206388 -0.000095243 -0.000256307 2 17 -0.000070238 0.000083576 -0.000069751 3 1 -0.000038014 0.000010831 0.000326054 4 6 -0.000204829 -0.000090950 -0.000256306 5 17 0.000069087 0.000081573 -0.000069743 6 1 0.000037606 0.000010212 0.000326053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326054 RMS 0.000163649 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= 2 J= 1 Difference= 8.2934386081D-05 Isotropic polarizability= 39.31 Bohr**3. 1 2 3 1 0.578027D+02 2 -0.505692D-04 0.417140D+02 3 0.000000D+00 0.000000D+00 0.184241D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.2340076657D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.3554488254D-03 Max difference in off-diagonal hyperpolarizabilities= 7.8703478271D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.940769D-05 K= 2 block: 1 2 1 0.781274D+02 2 0.347286D-03 0.886340D+02 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.563152D-05 -0.222875D+01 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -7.4468 -0.0030 -0.0028 -0.0026 1.3052 6.7396 Low frequencies --- 167.3306 419.3473 573.9989 Diagonal vibrational polarizability: 4.1960240 1.8820550 2.9701865 Diagonal vibrational hyperpolarizability: -0.0013100 25.5104443 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 167.3306 419.3473 573.9989 Red. masses -- 26.2818 3.9723 9.2923 Frc consts -- 0.4336 0.4116 1.8038 IR Inten -- 0.2573 0.0000 6.8457 Raman Activ -- 2.8541 4.2549 4.7317 Depolar (P) -- 0.5794 0.7500 0.7500 Depolar (U) -- 0.7337 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.29 0.00 0.00 0.00 0.35 0.46 0.21 0.00 2 17 0.58 0.10 0.00 0.00 0.00 -0.06 -0.17 0.11 0.00 3 1 -0.22 -0.15 0.00 0.00 0.00 0.61 0.36 0.28 0.00 4 6 -0.01 -0.29 0.00 0.00 0.00 -0.35 0.46 -0.21 0.00 5 17 -0.58 0.10 0.00 0.00 0.00 0.06 -0.17 -0.11 0.00 6 1 0.22 -0.15 0.00 0.00 0.00 -0.61 0.36 -0.28 0.00 4 5 6 A A A Frequencies -- 709.6643 715.8655 856.6353 Red. masses -- 9.0559 1.2299 4.5368 Frc consts -- 2.6871 0.3714 1.9615 IR Inten -- 23.8721 56.5605 86.9030 Raman Activ -- 8.5534 4.2807 0.0257 Depolar (P) -- 0.1425 0.7500 0.7500 Depolar (U) -- 0.2494 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.48 0.00 0.00 0.00 0.10 -0.07 0.36 0.00 2 17 0.12 -0.17 0.00 0.00 0.00 -0.01 0.03 -0.09 0.00 3 1 0.36 0.31 0.00 0.00 0.00 -0.70 -0.32 0.50 0.00 4 6 -0.05 0.48 0.00 0.00 0.00 0.10 -0.07 -0.36 0.00 5 17 -0.12 -0.17 0.00 0.00 0.00 -0.01 0.03 0.09 0.00 6 1 -0.36 0.31 0.00 0.00 0.00 -0.70 -0.32 -0.50 0.00 7 8 9 A A A Frequencies -- 898.5677 1234.8332 1336.8351 Red. masses -- 1.2387 1.0476 1.2204 Frc consts -- 0.5893 0.9412 1.2850 IR Inten -- 0.0000 0.0337 27.8313 Raman Activ -- 1.6775 23.2780 0.0785 Depolar (P) -- 0.7500 0.7125 0.7500 Depolar (U) -- 0.8571 0.8321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.03 -0.01 0.00 0.06 -0.08 0.00 2 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.70 0.61 -0.36 0.00 -0.62 0.33 0.00 4 6 0.00 0.00 0.10 -0.03 -0.01 0.00 0.06 0.08 0.00 5 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.70 -0.61 -0.36 0.00 -0.62 -0.33 0.00 10 11 12 A A A Frequencies -- 1672.9127 3228.4016 3248.4429 Red. masses -- 7.5023 1.0849 1.0995 Frc consts -- 12.3705 6.6623 6.8361 IR Inten -- 36.5692 11.9384 2.6911 Raman Activ -- 28.5010 60.3414 152.8155 Depolar (P) -- 0.1462 0.7500 0.1796 Depolar (U) -- 0.2552 0.8571 0.3045 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 -0.06 0.00 -0.03 -0.05 0.00 -0.04 -0.05 0.00 2 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.12 0.44 0.00 0.36 0.60 0.00 0.37 0.60 0.00 4 6 -0.54 -0.06 0.00 -0.03 0.05 0.00 0.04 -0.05 0.00 5 17 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.12 0.44 0.00 0.36 -0.60 0.00 -0.37 0.60 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 17 and mass 34.96885 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 17 and mass 34.96885 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 -- 154.88047 746.74342 901.62389 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) 0.55923 0.11599 0.09606 Rotational constants (GHZ): 11.65248 2.41682 2.00166 Zero-point vibrational energy 90095.8 (Joules/Mol) 21.53340 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 240.75 603.35 825.86 1021.05 1029.97 (Kelvin) 1232.51 1292.84 1776.65 1923.41 2406.95 4644.94 4673.78 Zero-point correction= 0.034316 (Hartree/Particle) Thermal correction to Energy= 0.038588 Thermal correction to Enthalpy= 0.039532 Thermal correction to Gibbs Free Energy= 0.006010 Sum of electronic and zero-point Energies= -997.744248 Sum of electronic and thermal Energies= -997.739976 Sum of electronic and thermal Enthalpies= -997.739032 Sum of electronic and thermal Free Energies= -997.772553 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.214 13.389 70.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.595 Rotational 0.889 2.981 26.147 Vibrational 22.437 7.427 4.810 Vibration 1 0.624 1.883 2.465 Vibration 2 0.782 1.428 0.894 Vibration 3 0.930 1.087 0.497 Q Log10(Q) Ln(Q) Total Bot 0.172013D-02 -2.764438 -6.365353 Total V=0 0.104626D+14 13.019638 29.978825 Vib (Bot) 0.402785D-15 -15.394926 -35.448128 Vib (Bot) 1 0.120540D+01 0.081131 0.186811 Vib (Bot) 2 0.418929D+00 -0.377859 -0.870053 Vib (Bot) 3 0.267068D+00 -0.573378 -1.320251 Vib (V=0) 0.244991D+01 0.389150 0.896051 Vib (V=0) 1 0.180499D+01 0.256474 0.590553 Vib (V=0) 2 0.115231D+01 0.061567 0.141764 Vib (V=0) 3 0.106686D+01 0.028106 0.064716 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369441D+08 7.567545 17.424917 Rotational 0.115596D+06 5.062943 11.657857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123068 0.000000001 0.000189975 2 17 -0.000014817 0.000000000 -0.000108518 3 1 -0.000026735 0.000000000 -0.000028989 4 6 -0.000220895 -0.000000002 -0.000032313 5 17 0.000102377 0.000000001 -0.000032185 6 1 0.000037001 0.000000000 0.000012030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220895 RMS 0.000084214 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000123( 1) 0.000000( 7) 0.000190( 13) 2 Cl -0.000015( 2) 0.000000( 8) -0.000109( 14) 3 H -0.000027( 3) 0.000000( 9) -0.000029( 15) 4 C -0.000221( 4) 0.000000( 10) -0.000032( 16) 5 Cl 0.000102( 5) 0.000000( 11) -0.000032( 17) 6 H 0.000037( 6) 0.000000( 12) 0.000012( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000220895 RMS 0.000084214 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 0.80289 Y1 0.00001 0.08878 Z1 0.09433 0.00000 0.51923 X2 -0.04209 0.00000 -0.00120 0.03437 Y2 0.00000 -0.02301 0.00000 0.00000 0.01107 Z2 -0.00182 0.00000 -0.18644 0.01470 0.00000 X3 -0.29608 0.00000 0.12015 0.00710 0.00000 Y3 0.00000 -0.03009 0.00000 0.00000 0.00261 Z3 0.12501 0.00000 -0.10503 0.01738 0.00000 X4 -0.42386 0.00000 -0.21093 0.00233 0.00000 Y4 0.00000 -0.04535 0.00000 0.00000 0.00569 Z4 -0.21660 0.00000 -0.22041 -0.02568 0.00000 X5 -0.04508 0.00000 0.02155 0.00108 0.00000 Y5 0.00000 0.00569 0.00000 0.00000 -0.00415 Z5 -0.00312 0.00000 0.00430 -0.00404 0.00000 X6 0.00422 0.00000 -0.02391 -0.00280 0.00000 Y6 0.00000 0.00399 0.00000 0.00000 0.00779 Z6 0.00219 0.00000 -0.01165 -0.00116 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.25029 X3 -0.00656 0.30716 Y3 0.00000 0.00000 0.02075 Z3 -0.02581 -0.12371 0.00000 0.12053 X4 -0.00101 -0.01715 0.00000 -0.01374 0.64482 Y4 0.00000 0.00000 0.00399 0.00000 0.00000 Z4 -0.04312 0.01236 0.00000 0.00971 0.16955 X5 -0.00136 -0.00133 0.00000 -0.00464 -0.16097 Y5 0.00000 0.00000 0.00779 0.00000 0.00000 Z5 0.00365 -0.00186 0.00000 -0.00004 0.05538 X6 -0.00394 0.00030 0.00000 -0.00031 -0.04518 Y6 0.00000 0.00000 -0.00505 0.00000 0.00000 Z6 0.00143 -0.00038 0.00000 0.00063 0.00075 Y4 Z4 X5 Y5 Z5 Y4 0.08878 Z4 0.00000 0.67730 X5 0.00000 0.05475 0.22184 Y5 -0.02301 0.00000 0.00000 0.01107 Z5 0.00000 -0.06757 -0.07451 0.00000 0.06284 X6 0.00000 0.00561 -0.01553 0.00000 0.02815 Y6 -0.03009 0.00000 0.00000 0.00261 0.00000 Z6 0.00000 -0.35592 0.00421 0.00000 -0.00318 X6 Y6 Z6 X6 0.05899 Y6 0.00000 0.02075 Z6 -0.00561 0.00000 0.36869 Eigenvalues --- 0.02120 0.02756 0.05276 0.06746 0.08985 Eigenvalues --- 0.12408 0.14908 0.23152 0.42709 0.71833 Eigenvalues --- 0.85391 1.41987 Angle between quadratic step and forces= 62.14 degrees. Linear search not attempted -- first point. TrRot= 0.000015 0.000000 -0.000023 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.03316 0.00012 0.00000 -0.00011 -0.00010 2.03306 Y1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z1 -0.86342 0.00019 0.00000 0.00039 0.00037 -0.86305 X2 2.21661 -0.00001 0.00000 0.00013 0.00015 2.21676 Y2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z2 2.40705 -0.00011 0.00000 -0.00016 -0.00018 2.40687 X3 3.85415 -0.00003 0.00000 -0.00057 -0.00056 3.85359 Y3 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Z3 -1.80142 -0.00003 0.00000 -0.00048 -0.00050 -1.80192 X4 -0.09404 -0.00022 0.00000 -0.00030 -0.00028 -0.09432 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -2.20689 -0.00003 0.00000 0.00026 0.00024 -2.20665 X5 -3.12598 0.00010 0.00000 0.00008 0.00010 -3.12588 Y5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Z5 -0.96719 -0.00003 0.00000 -0.00019 -0.00021 -0.96740 X6 -0.02955 0.00004 0.00000 0.00068 0.00069 -0.02886 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -4.25426 0.00001 0.00000 0.00031 0.00029 -4.25397 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.030434D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2Cl2|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,2-Dichloroethylene(cis-)(H(Cl) C=CH(C||0,1|C,1.0759011574,0.000009097,-0.4569029175|Cl,1.1729790039,0 .0000105026,1.2737551965|H,2.0395307608,0.000017216,-0.9532685839|C,-0 .0497619964,-0.0000008131,-1.1678363048|Cl,-1.6541984015,-0.0000143874 ,-0.5118163787|H,-0.015635968,-0.0000008773,-2.2512559853||Version=x86 -Win32-G03RevB.04|State=1-A|HF=-997.7785635|RMSD=9.399e-009|RMSF=8.421 e-005|Dipole=0.4304651,0.0000035,-0.6815954|DipoleDeriv=-0.1509704,-0. 0000001,0.0573744,0.,-0.1356245,0.0000008,0.4055878,0.0000038,0.897556 7,-0.0756133,-0.0000003,-0.0114436,-0.0000004,-0.0369056,-0.0000003,-0 .2701892,-0.0000025,-0.6273233,0.0175443,-0.0000013,0.0271777,-0.00000 13,0.172528,0.0000002,-0.0095523,-0.0000002,-0.0611957,0.8835798,0.000 0087,-0.0867361,0.0000086,-0.1356229,-0.0000007,-0.4349534,-0.0000037, -0.1369944,-0.6347233,-0.0000051,-0.0041159,-0.0000051,-0.036902,0.,0. 2546316,0.0000022,-0.0682049,-0.0398171,-0.0000018,0.0177434,-0.000001 8,0.172527,0.,0.0544756,0.0000004,-0.0038383|Polar=53.2150424,0.000301 4,18.4240859,7.2638083,0.0000716,46.3016668|PolarDeriv=5.1642955,-0.00 00031,0.3005639,4.903332,0.0000308,1.5522093,-0.0000461,5.4175348,0.00 00968,0.0000295,1.3684334,0.0000129,7.8746272,0.0000631,0.4301792,2.61 3964,0.0000224,1.460758,4.0337512,0.0000211,0.0371714,4.7188922,-0.000 0026,-0.0748848,0.000005,1.7219109,0.0000333,-0.0000028,5.012267,-0.00 00009,-0.2644657,-0.0000042,0.198702,0.9128693,0.0000092,9.3382025,8.2 741358,0.0000611,0.2298203,-2.8070573,-0.0000118,2.4378288,0.0000559,0 .8271948,0.0000152,-0.0000115,-1.3491809,0.0000212,-2.9596628,-0.00002 21,-0.2704307,3.8156821,0.0000327,-1.9419172,-6.8091638,-0.0000253,-0. 5175907,-5.6669463,-0.000013,-4.5069561,0.0000016,-3.5636287,-0.000068 6,-0.0000113,-4.3038137,-0.0000354,-3.4313061,-0.0000283,-0.086553,-2. 2801307,-0.0000177,1.3783761,-9.3378894,-0.000033,-0.1954015,0.8805795 ,0.0000023,-0.55634,0.0000101,-5.2658211,-0.0000918,0.0000023,0.598996 7,-0.0000049,-0.3689676,-0.0000037,0.0518235,-5.4806013,-0.0000471,0.6 932248,-1.3251294,-0.0000207,0.1454366,-2.0288002,-0.0000057,1.1481429 ,-0.0000265,0.8628092,0.0000151,-0.0000062,-1.3267025,0.0000071,-0.850 225,-0.0000047,-0.323721,0.4182166,0.0000005,-10.9286441|HyperPolar=10 2.9656397,0.0008953,-1.1901336,-0.0000288,-30.918088,-0.0002862,1.8843 824,-13.9164609,-0.0001572,-110.0768833|PG=C01 [X(C2H2Cl2)]|NImag=0||0 .80288881,0.00000617,0.08877507,0.09433321,0.00000095,0.51922857,-0.04 208677,-0.00000016,-0.00119568,0.03437262,-0.00000016,-0.02300919,-0.0 0000006,0.00000021,0.01106652,-0.00182414,-0.00000007,-0.18644173,0.01 469669,0.00000021,0.25029373,-0.29607536,-0.00000225,0.12014583,0.0070 9979,0.00000004,-0.00656060,0.30715918,-0.00000224,-0.03009370,0.00000 101,0.00000004,0.00261348,-0.00000007,0.00000242,0.02074947,0.12501239 ,0.00000105,-0.10502532,0.01738160,0.00000014,-0.02580837,-0.12370542, -0.00000103,0.12052851,-0.42386494,-0.00000332,-0.21093171,0.00233385, -0.00000003,-0.00100838,-0.01714761,-0.00000019,-0.01373902,0.64482255 ,-0.00000333,-0.04534668,-0.00000187,-0.00000004,0.00568680,-0.0000000 2,-0.00000018,0.00398749,-0.00000012,0.00000484,0.08877528,-0.21659520 ,-0.00000192,-0.22040604,-0.02568140,-0.00000024,-0.04311540,0.0123594 6,0.00000011,0.00971232,0.16955405,0.00000165,0.67730024,-0.04507908,- 0.00000043,0.02155479,0.00107656,0.00000004,-0.00135940,-0.00133471,-0 .00000008,-0.00463946,-0.16096526,-0.00000117,0.05474822,0.22183563,-0 .00000044,0.00568676,0.00000018,0.00000004,-0.00415027,0.,-0.00000008, 0.00779265,-0.00000004,-0.00000117,-0.02300861,0.00000046,0.00000179,0 .01106593,-0.00311828,-0.00000003,0.00429766,-0.00404034,-0.00000003,0 .00364623,-0.00185625,-0.00000002,-0.00003574,0.05537674,0.00000046,-0 .06757113,-0.07451434,-0.00000062,0.06283841,0.00421734,0.,-0.02390645 ,-0.00279605,-0.00000009,-0.00394417,0.00029871,0.00000005,-0.00031009 ,-0.04517859,-0.00000013,0.00561487,-0.01553314,-0.00000015,0.02815247 ,0.05899173,0.,0.00398773,-0.00000021,-0.00000009,0.00779265,-0.000000 04,0.00000005,-0.00504940,0.,-0.00000013,-0.03009428,-0.00000006,-0.00 000015,0.00261353,0.00000024,0.00000033,0.02074977,0.00219202,0.000000 01,-0.01165313,-0.00116086,-0.00000001,0.00142555,-0.00038303,0.,0.000 62860,0.00074832,-0.00000010,-0.35591999,0.00421019,0.00000003,-0.0031 7543,-0.00560663,0.00000007,0.36869441||-0.00012307,0.,-0.00018998,0.0 0001482,0.,0.00010852,0.00002673,0.,0.00002899,0.00022090,0.,0.0000323 1,-0.00010238,0.,0.00003219,-0.00003700,0.,-0.00001203|||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 9 minutes 39.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 19:27:16 2010.