Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3124. 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; ------------------------ Chloroethylene(CH2=CHCl) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.24921 0. -0.72423 Cl 0.31034 0. 1.02652 H 1.23664 0. -1.17184 C -0.88377 0. -1.41558 H -1.85859 0. -0.93911 H -0.84651 0. -2.50103 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 0.249209 0.000000 -0.724232 2 17 0 0.310341 0.000000 1.026521 3 1 0 1.236643 0.000000 -1.171845 4 6 0 -0.883767 0.000000 -1.415581 5 1 0 -1.858589 0.000000 -0.939108 6 1 0 -0.846506 0.000000 -2.501027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.751819 0.000000 3 H 1.084151 2.385549 0.000000 4 C 1.327252 2.718410 2.134372 0.000000 5 H 2.118722 2.927107 3.103969 1.085037 0.000000 6 H 2.087484 3.712396 2.471079 1.086085 1.861156 6 6 H 0.000000 Stoichiometry C2H3Cl Framework group CS[SG(C2H3Cl)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.765909 0.000000 2 17 0 -0.627460 -0.869685 0.000000 3 1 0 -0.788060 1.510453 0.000000 4 6 0 1.296273 1.050994 0.000000 5 1 0 2.063017 0.283265 0.000000 6 1 0 1.614218 2.089499 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4034637 5.9010753 5.3509933 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.447358102712 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 0.000000000000 1.447358102712 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 0.000000000000 1.447358102712 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.447358102712 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom Cl2 Shell 5 S 6 bf 16 - 16 -1.185726814485 -1.643465607060 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 -1.185726814485 -1.643465607060 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 -1.185726814485 -1.643465607060 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 -1.185726814485 -1.643465607060 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 9 D 1 bf 29 - 34 -1.185726814485 -1.643465607060 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 35 - 35 -1.489216778257 2.854341927329 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 -1.489216778257 2.854341927329 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 12 S 6 bf 37 - 37 2.449600883362 1.986091735323 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 2.449600883362 1.986091735323 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 2.449600883362 1.986091735323 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 15 D 1 bf 46 - 51 2.449600883362 1.986091735323 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 52 - 52 3.898536812680 0.535293514388 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 53 - 53 3.898536812680 0.535293514388 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 54 - 54 3.050430511652 3.948580850085 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 55 - 55 3.050430511652 3.948580850085 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 42 symmetry adapted basis functions of A' symmetry. There are 13 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. 55 basis functions, 120 primitive gaussians, 55 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 88.2424305785 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 42 13 NBsUse= 55 1.00D-06 NBFU= 42 13 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") 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') 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= 1778535. 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) = -538.185394695 A.U. after 13 cycles Convg = 0.6935D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 55 NOA= 16 NOB= 16 NVA= 39 NVB= 39 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= 1617421. 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. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 103 with in-core refinement. Isotropic polarizability for W= 0.000000 29.50 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.54918 -10.25310 -10.20268 -9.46584 -7.22966 Alpha occ. eigenvalues -- -7.22024 -7.21970 -0.87021 -0.75085 -0.58632 Alpha occ. eigenvalues -- -0.48764 -0.45083 -0.38633 -0.36339 -0.31241 Alpha occ. eigenvalues -- -0.26250 Alpha virt. eigenvalues -- -0.00130 0.03682 0.10833 0.13375 0.21782 Alpha virt. eigenvalues -- 0.29112 0.38653 0.42568 0.45001 0.45644 Alpha virt. eigenvalues -- 0.48086 0.54597 0.57243 0.61822 0.66264 Alpha virt. eigenvalues -- 0.79936 0.82715 0.86400 0.86555 0.87409 Alpha virt. eigenvalues -- 0.87547 0.92427 1.02096 1.07811 1.10191 Alpha virt. eigenvalues -- 1.28544 1.43948 1.56136 1.84780 1.89856 Alpha virt. eigenvalues -- 1.95968 2.06979 2.26279 2.35747 2.65386 Alpha virt. eigenvalues -- 2.68586 4.04116 4.18251 4.33003 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -101.54918 -10.25310 -10.20268 -9.46584 -7.22966 1 1 C 1S 0.00000 0.99278 -0.00929 -0.00013 0.00001 2 2S 0.00009 0.04899 -0.00097 0.00030 0.00163 3 2PX -0.00002 -0.00025 -0.00046 0.00017 0.00035 4 2PY -0.00006 -0.00076 -0.00009 0.00045 0.00055 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00007 -0.01369 0.00471 0.00031 -0.00214 7 3PX 0.00009 -0.00078 0.00213 -0.00201 -0.00169 8 3PY -0.00003 0.00162 0.00056 0.00004 0.00499 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00902 -0.00023 -0.00041 -0.00037 11 4YY -0.00005 -0.00944 -0.00014 -0.00092 -0.00211 12 4ZZ -0.00002 -0.00951 -0.00004 -0.00004 0.00032 13 4XY -0.00003 -0.00002 -0.00004 -0.00040 -0.00099 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 0.99600 -0.00001 0.00000 -0.28466 0.00174 17 2S 0.01517 -0.00002 -0.00003 1.02221 -0.00640 18 2PX 0.00002 0.00000 0.00001 0.00209 0.35243 19 2PY 0.00005 0.00003 0.00001 0.00539 0.92565 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.02104 0.00010 -0.00009 0.07406 -0.00019 22 3PX -0.00002 0.00005 -0.00008 0.00053 0.01105 23 3PY -0.00003 0.00000 -0.00007 0.00108 0.02846 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00158 0.00307 0.00027 -0.01330 0.00195 26 4PX 0.00001 0.00078 0.00003 -0.00061 -0.00250 27 4PY 0.00003 0.00171 0.00020 -0.00163 -0.00666 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00756 -0.00019 -0.00003 -0.01654 0.00009 30 5YY 0.00756 -0.00036 -0.00001 -0.01604 0.00148 31 5ZZ 0.00756 -0.00014 -0.00008 -0.01660 -0.00016 32 5XY -0.00001 0.00000 0.00000 0.00033 0.00085 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 -0.00001 -0.00033 -0.00006 -0.00026 -0.00031 36 2S 0.00000 0.00160 0.00001 -0.00018 -0.00141 37 4 C 1S 0.00000 0.00879 0.99266 -0.00005 -0.00009 38 2S 0.00002 -0.00016 0.04937 -0.00039 -0.00058 39 2PX 0.00001 0.00029 -0.00019 -0.00008 -0.00028 40 2PY 0.00001 0.00012 0.00000 0.00024 0.00037 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00012 0.00449 -0.01334 0.00215 0.00303 43 3PX 0.00007 -0.00160 0.00121 -0.00130 -0.00028 44 3PY 0.00009 -0.00123 0.00015 -0.00214 -0.00508 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00001 -0.00023 -0.00920 0.00023 0.00024 47 4YY -0.00001 -0.00028 -0.00949 -0.00003 0.00001 48 4ZZ -0.00001 -0.00021 -0.00982 -0.00018 -0.00022 49 4XY -0.00003 -0.00002 0.00006 0.00004 0.00005 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 H 1S 0.00001 -0.00015 -0.00033 -0.00040 -0.00060 53 2S -0.00001 -0.00044 0.00209 -0.00006 -0.00194 54 6 H 1S 0.00000 0.00000 -0.00031 0.00014 0.00039 55 2S -0.00003 0.00025 0.00219 0.00104 0.00182 6 7 8 9 10 (A")--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -7.22024 -7.21970 -0.87021 -0.75085 -0.58632 1 1 C 1S 0.00000 0.00004 -0.11672 0.10651 -0.12198 2 2S 0.00000 0.00017 0.22838 -0.21258 0.25321 3 2PX 0.00000 0.00000 -0.00397 -0.14956 -0.17462 4 2PY 0.00000 -0.00027 -0.07550 -0.09956 0.07210 5 2PZ -0.00025 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00210 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0.11266 54 6 H 1S 0.00000 -0.00046 -0.00671 0.21186 55 2S 0.00000 -0.00708 -0.01905 0.09958 0.11966 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.71364 3 2PX 0.78938 4 2PY 0.59846 5 2PZ 0.60584 6 3S 0.57219 7 3PX 0.23966 8 3PY 0.23247 9 3PZ 0.44148 10 4XX 0.00981 11 4YY 0.01026 12 4ZZ -0.02619 13 4XY 0.01827 14 4XZ 0.00603 15 4YZ 0.00407 16 2 Cl 1S 1.99865 17 2S 1.98782 18 2PX 1.99198 19 2PY 1.98905 20 2PZ 1.99238 21 3S 1.46550 22 3PX 1.28652 23 3PY 1.01595 24 3PZ 1.30354 25 4S 0.52495 26 4PX 0.58551 27 4PY 0.27122 28 4PZ 0.62977 29 5XX -0.01843 30 5YY 0.00990 31 5ZZ -0.02129 32 5XY 0.00859 33 5XZ 0.00109 34 5YZ 0.00576 35 3 H 1S 0.52591 36 2S 0.28367 37 4 C 1S 1.99169 38 2S 0.70394 39 2PX 0.75833 40 2PY 0.74210 41 2PZ 0.56749 42 3S 0.57177 43 3PX 0.21760 44 3PY 0.28971 45 3PZ 0.43729 46 4XX 0.00600 47 4YY 0.01453 48 4ZZ -0.02605 49 4XY 0.01118 50 4XZ 0.00501 51 4YZ 0.00023 52 5 H 1S 0.52361 53 2S 0.30441 54 6 H 1S 0.52437 55 2S 0.31155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.988877 0.251402 0.375167 0.652863 -0.035025 -0.026096 2 Cl 0.251402 16.901293 -0.051434 -0.074860 -0.001937 0.003999 3 H 0.375167 -0.051434 0.529094 -0.043324 0.004242 -0.004169 4 C 0.652863 -0.074860 -0.043324 5.013290 0.378083 0.364787 5 H -0.035025 -0.001937 0.004242 0.378083 0.515948 -0.033292 6 H -0.026096 0.003999 -0.004169 0.364787 -0.033292 0.530684 Mulliken atomic charges: 1 1 C -0.207189 2 Cl -0.028463 3 H 0.190424 4 C -0.290839 5 H 0.171980 6 H 0.164086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016765 2 Cl -0.028463 3 H 0.000000 4 C 0.045227 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.361581 2 Cl -0.320036 3 H 0.027092 4 C -0.178426 5 H 0.063484 6 H 0.046304 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.388674 2 Cl -0.320036 3 H 0.000000 4 C -0.068638 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 246.7536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6703 Y= 1.4686 Z= 0.0000 Tot= 1.6144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1459 YY= -22.7720 ZZ= -26.6460 XY= -0.0991 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0420 YY= 1.4159 ZZ= -2.4580 XY= -0.0991 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5929 YYY= -0.3250 ZZZ= 0.0000 XYY= -0.9452 XXY= 0.7606 XXZ= 0.0000 XZZ= -1.7857 YZZ= -2.2425 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.9166 YYYY= -146.4996 ZZZZ= -28.3688 XXXY= -46.3072 XXXZ= 0.0000 YYYX= -40.3351 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.1751 XXZZ= -29.5549 YYZZ= -33.9162 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.2848 N-N= 8.824243057853D+01 E-N=-1.450516697492D+03 KE= 5.359845761479D+02 Symmetry A' KE= 4.881018094847D+02 Symmetry A" KE= 4.788276666324D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -101.54918 136.90705 2 (A')--O -10.25310 15.88272 3 (A')--O -10.20268 15.87872 4 (A')--O -9.46584 21.54781 5 (A')--O -7.22966 20.53360 6 (A")--O -7.22024 20.55501 7 (A')--O -7.21970 20.55409 8 (A')--O -0.87021 2.50282 9 (A')--O -0.75085 2.04011 10 (A')--O -0.58632 1.53467 11 (A')--O -0.48764 1.27142 12 (A')--O -0.45083 1.55461 13 (A')--O -0.38633 1.52281 14 (A")--O -0.36339 1.74361 15 (A')--O -0.31241 2.32047 16 (A")--O -0.26250 1.64276 17 (A")--V -0.00130 1.38187 18 (A')--V 0.03682 2.18109 19 (A')--V 0.10833 0.93612 20 (A')--V 0.13375 1.08925 21 (A')--V 0.21782 1.06021 22 (A')--V 0.29112 1.27819 23 (A')--V 0.38653 1.97331 24 (A')--V 0.42568 2.73482 25 (A")--V 0.45001 2.61728 26 (A')--V 0.45644 2.38038 27 (A')--V 0.48086 1.89390 28 (A")--V 0.54597 2.06159 29 (A')--V 0.57243 1.75807 30 (A")--V 0.61822 2.29996 31 (A')--V 0.66264 2.21040 32 (A')--V 0.79936 2.49575 33 (A')--V 0.82715 2.58114 34 (A")--V 0.86400 2.57002 35 (A')--V 0.86555 2.64203 36 (A")--V 0.87409 2.57140 37 (A')--V 0.87547 2.72807 38 (A')--V 0.92427 2.62695 39 (A')--V 1.02096 2.55739 40 (A')--V 1.07811 2.93323 41 (A')--V 1.10191 2.27672 42 (A')--V 1.28544 2.57647 43 (A")--V 1.43948 2.67268 44 (A")--V 1.56136 2.73594 45 (A")--V 1.84780 3.06599 46 (A')--V 1.89856 3.18830 47 (A')--V 1.95968 3.57723 48 (A')--V 2.06979 3.45176 49 (A')--V 2.26279 3.70998 50 (A")--V 2.35747 3.62799 51 (A')--V 2.65386 4.27422 52 (A')--V 2.68586 4.85973 53 (A')--V 4.04116 10.71943 54 (A')--V 4.18251 11.06100 55 (A')--V 4.33003 13.23430 Total kinetic energy from orbitals= 5.359845761479D+02 Exact polarizability: 38.093 9.904 36.865 0.000 0.000 13.555 Approx polarizability: 58.383 15.721 51.647 0.000 0.000 18.478 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073612 0.000000000 0.000121090 2 17 -0.000024177 0.000000000 -0.000141925 3 1 -0.000000995 0.000000000 -0.000016487 4 6 -0.000071012 0.000000000 0.000029138 5 1 0.000030892 0.000000000 -0.000004179 6 1 -0.000008321 0.000000000 0.000012363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141925 RMS 0.000051730 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000074( 1) 0.000000( 7) 0.000121( 13) 2 Cl -0.000024( 2) 0.000000( 8) -0.000142( 14) 3 H -0.000001( 3) 0.000000( 9) -0.000016( 15) 4 C -0.000071( 4) 0.000000( 10) 0.000029( 16) 5 H 0.000031( 5) 0.000000( 11) -0.000004( 17) 6 H -0.000008( 6) 0.000000( 12) 0.000012( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000141925 RMS 0.000051730 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. 55 basis functions, 120 primitive gaussians, 55 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 88.2424305785 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 88.2424305785 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= 1778488. SCF Done: E(RB+HF-LYP) = -538.184964367 A.U. after 9 cycles Convg = 0.5300D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 55 NOA= 16 NOB= 16 NVA= 39 NVB= 39 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= 1616887. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 29.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54890 -10.25438 -10.20474 -9.46553 -7.22938 Alpha occ. eigenvalues -- -7.21993 -7.21936 -0.87034 -0.75227 -0.58765 Alpha occ. eigenvalues -- -0.48909 -0.45252 -0.38779 -0.36352 -0.31187 Alpha occ. eigenvalues -- -0.26356 Alpha virt. eigenvalues -- -0.00304 0.03664 0.10748 0.12977 0.21525 Alpha virt. eigenvalues -- 0.28868 0.38723 0.42661 0.45066 0.45660 Alpha virt. eigenvalues -- 0.47992 0.54456 0.57158 0.61651 0.65944 Alpha virt. eigenvalues -- 0.79889 0.82432 0.86442 0.86540 0.87436 Alpha virt. eigenvalues -- 0.87560 0.92073 1.02088 1.07821 1.10023 Alpha virt. eigenvalues -- 1.28411 1.43786 1.55960 1.84633 1.89699 Alpha virt. eigenvalues -- 1.95804 2.06815 2.26109 2.35577 2.65216 Alpha virt. eigenvalues -- 2.68411 4.04000 4.18080 4.32991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.982669 0.253700 0.375641 0.652975 -0.034755 -0.025204 2 Cl 0.253700 16.891738 -0.050212 -0.075481 -0.001856 0.004030 3 H 0.375641 -0.050212 0.521195 -0.043630 0.004263 -0.004095 4 C 0.652975 -0.075481 -0.043630 5.019678 0.376911 0.363494 5 H -0.034755 -0.001856 0.004263 0.376911 0.525853 -0.034640 6 H -0.025204 0.004030 -0.004095 0.363494 -0.034640 0.536587 Mulliken atomic charges: 1 1 C -0.205026 2 Cl -0.021919 3 H 0.196838 4 C -0.293945 5 H 0.164224 6 H 0.159828 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008188 2 Cl -0.021919 3 H 0.000000 4 C 0.030107 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.367187 2 Cl -0.313405 3 H 0.032722 4 C -0.185394 5 H 0.057047 6 H 0.041844 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.399909 2 Cl -0.313405 3 H 0.000000 4 C -0.086503 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 246.8684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4872 Y= 1.4209 Z= 0.0000 Tot= 1.5021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2999 YY= -22.7754 ZZ= -26.6432 XY= -0.1966 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9396 YY= 1.4641 ZZ= -2.4037 XY= -0.1966 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8681 YYY= -0.5372 ZZZ= 0.0000 XYY= -1.2842 XXY= 0.5185 XXZ= 0.0000 XZZ= -1.8931 YZZ= -2.2811 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.0422 YYYY= -146.6696 ZZZZ= -28.3599 XXXY= -46.7408 XXXZ= 0.0000 YYYX= -40.7694 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.4486 XXZZ= -29.6433 YYZZ= -33.9211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.3448 N-N= 8.824243057853D+01 E-N=-1.450495403937D+03 KE= 5.359838638971D+02 Exact polarizability: 38.158 9.964 36.939 0.000 0.000 13.553 Approx polarizability: 58.482 15.841 51.842 0.000 0.000 18.477 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797023 -0.001019633 0.000000000 2 17 0.000548540 0.000812651 0.000000000 3 1 -0.000012700 0.000023829 0.000000000 4 6 0.000400336 0.000239625 0.000000000 5 1 -0.000076561 -0.000107883 0.000000000 6 1 -0.000062592 0.000051411 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019633 RMS 0.000399908 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. 55 basis functions, 120 primitive gaussians, 55 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 88.2424305785 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 88.2424305785 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= 1778488. SCF Done: E(RB+HF-LYP) = -538.185961050 A.U. after 9 cycles Convg = 0.5307D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 55 NOA= 16 NOB= 16 NVA= 39 NVB= 39 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= 1616887. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 29.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54949 -10.25183 -10.20063 -9.46617 -7.22995 Alpha occ. eigenvalues -- -7.22058 -7.22007 -0.87010 -0.74945 -0.58503 Alpha occ. eigenvalues -- -0.48625 -0.44913 -0.38483 -0.36330 -0.31296 Alpha occ. eigenvalues -- -0.26145 Alpha virt. eigenvalues -- 0.00044 0.03694 0.10884 0.13789 0.22056 Alpha virt. eigenvalues -- 0.29349 0.38570 0.42478 0.44934 0.45625 Alpha virt. eigenvalues -- 0.48195 0.54735 0.57327 0.61999 0.66584 Alpha virt. eigenvalues -- 0.79980 0.82988 0.86357 0.86565 0.87380 Alpha virt. eigenvalues -- 0.87546 0.92784 1.02104 1.07798 1.10362 Alpha virt. eigenvalues -- 1.28678 1.44110 1.56311 1.84927 1.90012 Alpha virt. eigenvalues -- 1.96131 2.07143 2.26449 2.35917 2.65555 Alpha virt. eigenvalues -- 2.68761 4.04229 4.18422 4.33015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995434 0.249044 0.374604 0.652485 -0.035284 -0.026965 2 Cl 0.249044 16.910878 -0.052681 -0.074231 -0.002013 0.003969 3 H 0.374604 -0.052681 0.537151 -0.043012 0.004223 -0.004243 4 C 0.652485 -0.074231 -0.043012 5.007282 0.379119 0.366020 5 H -0.035284 -0.002013 0.004223 0.379119 0.506275 -0.031978 6 H -0.026965 0.003969 -0.004243 0.366020 -0.031978 0.524868 Mulliken atomic charges: 1 1 C -0.209317 2 Cl -0.034966 3 H 0.183958 4 C -0.287664 5 H 0.179660 6 H 0.168330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025360 2 Cl -0.034966 3 H 0.000000 4 C 0.060325 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.355976 2 Cl -0.326641 3 H 0.021458 4 C -0.171499 5 H 0.069919 6 H 0.050787 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.377434 2 Cl -0.326641 3 H 0.000000 4 C -0.050794 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 246.6404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8531 Y= 1.5160 Z= 0.0000 Tot= 1.7396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9936 YY= -22.7691 ZZ= -26.6491 XY= -0.0014 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1436 YY= 1.3682 ZZ= -2.5118 XY= -0.0014 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3142 YYY= -0.1144 ZZZ= 0.0000 XYY= -0.6065 XXY= 1.0017 XXZ= 0.0000 XZZ= -1.6787 YZZ= -2.2044 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.8054 YYYY= -146.3343 ZZZZ= -28.3782 XXXY= -45.8751 XXXZ= 0.0000 YYYX= -39.9018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.9049 XXZZ= -29.4680 YYZZ= -33.9119 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.2251 N-N= 8.824243057853D+01 E-N=-1.450537599441D+03 KE= 5.359852112215D+02 Exact polarizability: 38.025 9.844 36.794 0.000 0.000 13.557 Approx polarizability: 58.283 15.600 51.459 0.000 0.000 18.479 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559875 0.000824276 0.000000000 2 17 -0.000430173 -0.000556828 0.000000000 3 1 0.000008830 0.000013151 0.000000000 4 6 -0.000262745 -0.000332311 0.000000000 5 1 0.000042747 0.000125660 0.000000000 6 1 0.000081466 -0.000073949 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824276 RMS 0.000307086 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. 55 basis functions, 120 primitive gaussians, 55 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 88.2424305785 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 88.2424305785 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= 1778488. SCF Done: E(RB+HF-LYP) = -538.184368741 A.U. after 9 cycles Convg = 0.6439D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 55 NOA= 16 NOB= 16 NVA= 39 NVB= 39 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= 1616887. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 29.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54857 -10.25516 -10.20485 -9.46516 -7.22903 Alpha occ. eigenvalues -- -7.21954 -7.21897 -0.87028 -0.75247 -0.58830 Alpha occ. eigenvalues -- -0.48983 -0.45210 -0.38794 -0.36350 -0.31156 Alpha occ. eigenvalues -- -0.26355 Alpha virt. eigenvalues -- -0.00344 0.03685 0.10325 0.13142 0.21462 Alpha virt. eigenvalues -- 0.28958 0.38712 0.42815 0.45138 0.45602 Alpha virt. eigenvalues -- 0.48017 0.54418 0.57005 0.61598 0.66030 Alpha virt. eigenvalues -- 0.79801 0.82480 0.86465 0.86473 0.87310 Alpha virt. eigenvalues -- 0.87475 0.92164 1.02072 1.07847 1.09889 Alpha virt. eigenvalues -- 1.28412 1.43736 1.55934 1.84582 1.89631 Alpha virt. eigenvalues -- 1.95782 2.06766 2.26070 2.35533 2.65173 Alpha virt. eigenvalues -- 2.68370 4.03946 4.18087 4.32991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.988565 0.255175 0.374541 0.650289 -0.033443 -0.027042 2 Cl 0.255175 16.884826 -0.051655 -0.074772 -0.001828 0.004017 3 H 0.374541 -0.051655 0.539270 -0.045804 0.004273 -0.004261 4 C 0.650289 -0.074772 -0.045804 5.020002 0.378080 0.363336 5 H -0.033443 -0.001828 0.004273 0.378080 0.509860 -0.033730 6 H -0.027042 0.004017 -0.004261 0.363336 -0.033730 0.543123 Mulliken atomic charges: 1 1 C -0.208086 2 Cl -0.015763 3 H 0.183636 4 C -0.291132 5 H 0.176788 6 H 0.154556 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024449 2 Cl -0.015763 3 H 0.000000 4 C 0.040213 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.363576 2 Cl -0.308290 3 H 0.021406 4 C -0.181232 5 H 0.066373 6 H 0.038166 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.384983 2 Cl -0.308290 3 H 0.000000 4 C -0.076693 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 246.8467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6226 Y= 1.2912 Z= 0.0000 Tot= 1.4334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1716 YY= -22.8776 ZZ= -26.6400 XY= -0.1440 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0581 YY= 1.3521 ZZ= -2.4103 XY= -0.1440 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4651 YYY= -1.1261 ZZZ= 0.0000 XYY= -1.2412 XXY= 0.4305 XXZ= 0.0000 XZZ= -1.8246 YZZ= -2.3281 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.9610 YYYY= -147.4306 ZZZZ= -28.3504 XXXY= -46.6035 XXXZ= 0.0000 YYYX= -40.7404 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.6049 XXZZ= -29.5734 YYZZ= -33.9396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.3053 N-N= 8.824243057853D+01 E-N=-1.450493882299D+03 KE= 5.359835165155D+02 Exact polarizability: 38.153 9.978 37.025 0.000 0.000 13.552 Approx polarizability: 58.512 15.901 51.977 0.000 0.000 18.475 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000721124 -0.001724177 0.000000000 2 17 0.000363417 0.001284728 0.000000000 3 1 0.000004813 0.000204415 0.000000000 4 6 0.000353238 0.000146487 0.000000000 5 1 -0.000099343 -0.000000975 0.000000000 6 1 0.000098999 0.000089522 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724177 RMS 0.000552325 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. 55 basis functions, 120 primitive gaussians, 55 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 88.2424305785 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 88.2424305785 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= 1778488. SCF Done: E(RB+HF-LYP) = -538.186552299 A.U. after 9 cycles Convg = 0.6374D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 55 NOA= 16 NOB= 16 NVA= 39 NVB= 39 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= 1616887. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 29.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54984 -10.25105 -10.20051 -9.46656 -7.23031 Alpha occ. eigenvalues -- -7.22098 -7.22047 -0.87018 -0.74924 -0.58437 Alpha occ. eigenvalues -- -0.48551 -0.44954 -0.38469 -0.36336 -0.31327 Alpha occ. eigenvalues -- -0.26142 Alpha virt. eigenvalues -- 0.00082 0.03675 0.11337 0.13594 0.22118 Alpha virt. eigenvalues -- 0.29259 0.38589 0.42325 0.44859 0.45661 Alpha virt. eigenvalues -- 0.48182 0.54779 0.57483 0.62046 0.66498 Alpha virt. eigenvalues -- 0.80068 0.82939 0.86331 0.86590 0.87343 Alpha virt. eigenvalues -- 0.87834 0.92697 1.02119 1.07772 1.10495 Alpha virt. eigenvalues -- 1.28677 1.44160 1.56337 1.84978 1.90080 Alpha virt. eigenvalues -- 1.96154 2.07193 2.26488 2.35961 2.65598 Alpha virt. eigenvalues -- 2.68802 4.04284 4.18412 4.33015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989581 0.247477 0.375685 0.655340 -0.036626 -0.025161 2 Cl 0.247477 16.917873 -0.051213 -0.074973 -0.002050 0.003981 3 H 0.375685 -0.051213 0.519140 -0.040916 0.004212 -0.004079 4 C 0.655340 -0.074973 -0.040916 5.006933 0.378047 0.366032 5 H -0.036626 -0.002050 0.004212 0.378047 0.522113 -0.032855 6 H -0.025161 0.003981 -0.004079 0.366032 -0.032855 0.518560 Mulliken atomic charges: 1 1 C -0.206296 2 Cl -0.041094 3 H 0.197171 4 C -0.290463 5 H 0.167159 6 H 0.173523 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009124 2 Cl -0.041094 3 H 0.000000 4 C 0.050219 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.359682 2 Cl -0.331791 3 H 0.032749 4 C -0.175642 5 H 0.060618 6 H 0.054386 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.392430 2 Cl -0.331791 3 H 0.000000 4 C -0.060639 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 246.6628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7177 Y= 1.6453 Z= 0.0000 Tot= 1.7950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1212 YY= -22.6686 ZZ= -26.6521 XY= -0.0547 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0261 YY= 1.4787 ZZ= -2.5048 XY= -0.0547 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7187 YYY= 0.4711 ZZZ= 0.0000 XYY= -0.6510 XXY= 1.0885 XXZ= 0.0000 XZZ= -1.7471 YZZ= -2.1575 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.8787 YYYY= -145.5900 ZZZZ= -28.3873 XXXY= -46.0146 XXXZ= 0.0000 YYYX= -39.9375 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.7525 XXZZ= -29.5373 YYZZ= -33.8941 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.2648 N-N= 8.824243057853D+01 E-N=-1.450538979916D+03 KE= 5.359855517695D+02 Exact polarizability: 38.033 9.833 36.713 0.000 0.000 13.559 Approx polarizability: 58.261 15.548 51.333 0.000 0.000 18.481 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506139 0.001543986 0.000000000 2 17 -0.000225914 -0.001066543 0.000000000 3 1 -0.000003247 -0.000156316 0.000000000 4 6 -0.000241071 -0.000257905 0.000000000 5 1 0.000049577 0.000022855 0.000000000 6 1 -0.000085485 -0.000086077 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543986 RMS 0.000471133 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. 55 basis functions, 120 primitive gaussians, 55 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 88.2424305785 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 88.2424305785 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= 1778488. SCF Done: E(RB+HF-LYP) = -538.185418898 A.U. after 7 cycles Convg = 0.6133D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 55 NOA= 16 NOB= 16 NVA= 39 NVB= 39 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= 1616887. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 29.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54919 -10.25310 -10.20268 -9.46585 -7.22966 Alpha occ. eigenvalues -- -7.22025 -7.21971 -0.87021 -0.75085 -0.58633 Alpha occ. eigenvalues -- -0.48764 -0.45083 -0.38633 -0.36339 -0.31241 Alpha occ. eigenvalues -- -0.26250 Alpha virt. eigenvalues -- -0.00131 0.03682 0.10833 0.13375 0.21782 Alpha virt. eigenvalues -- 0.29111 0.38647 0.42567 0.45008 0.45644 Alpha virt. eigenvalues -- 0.48086 0.54594 0.57244 0.61820 0.66266 Alpha virt. eigenvalues -- 0.79936 0.82715 0.86400 0.86555 0.87407 Alpha virt. eigenvalues -- 0.87549 0.92427 1.02096 1.07811 1.10192 Alpha virt. eigenvalues -- 1.28544 1.43948 1.56136 1.84780 1.89856 Alpha virt. eigenvalues -- 1.95968 2.06979 2.26279 2.35747 2.65386 Alpha virt. eigenvalues -- 2.68586 4.04116 4.18251 4.33003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.988906 0.251389 0.375166 0.652852 -0.035026 -0.026096 2 Cl 0.251389 16.901311 -0.051435 -0.074864 -0.001937 0.003999 3 H 0.375166 -0.051435 0.529093 -0.043325 0.004242 -0.004169 4 C 0.652852 -0.074864 -0.043325 5.013315 0.378082 0.364785 5 H -0.035026 -0.001937 0.004242 0.378082 0.515947 -0.033291 6 H -0.026096 0.003999 -0.004169 0.364785 -0.033291 0.530682 Mulliken atomic charges: 1 1 C -0.207191 2 Cl -0.028463 3 H 0.190427 4 C -0.290847 5 H 0.171984 6 H 0.164090 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016764 2 Cl -0.028463 3 H 0.000000 4 C 0.045227 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.361558 2 Cl -0.320036 3 H 0.027105 4 C -0.178448 5 H 0.063504 6 H 0.046317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.388663 2 Cl -0.320036 3 H 0.000000 4 C -0.068627 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 246.7537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6703 Y= 1.4686 Z= -0.0651 Tot= 1.6157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1459 YY= -22.7720 ZZ= -26.6461 XY= -0.0991 XZ= -0.0092 YZ= -0.0118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0421 YY= 1.4160 ZZ= -2.4581 XY= -0.0991 XZ= -0.0092 YZ= -0.0118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5930 YYY= -0.3249 ZZZ= -0.0834 XYY= -0.9452 XXY= 0.7606 XXZ= -0.0777 XZZ= -1.7857 YZZ= -2.2425 YYZ= -0.0798 XYZ= -0.0435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.9166 YYYY= -146.4996 ZZZZ= -28.3691 XXXY= -46.3072 XXXZ= -0.0548 YYYX= -40.3351 YYYZ= -0.0318 ZZZX= -0.0058 ZZZY= -0.0073 XXYY= -44.1750 XXZZ= -29.5551 YYZZ= -33.9164 XXYZ= -0.0376 YYXZ= -0.0252 ZZXY= -17.2849 N-N= 8.824243057853D+01 E-N=-1.450516641792D+03 KE= 5.359845557621D+02 Exact polarizability: 38.092 9.904 36.865 -0.002 -0.003 13.555 Approx polarizability: 58.384 15.721 51.647 0.000 -0.001 18.478 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109777 -0.000091112 0.000262718 2 17 0.000068936 0.000126052 0.000149353 3 1 0.000005975 0.000015770 -0.000323222 4 6 0.000058874 -0.000050334 0.000477841 5 1 -0.000027663 0.000013334 -0.000288411 6 1 0.000003655 -0.000013711 -0.000278279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477841 RMS 0.000187554 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 5.2226989793D-04 Isotropic polarizability= 29.50 Bohr**3. 1 2 3 1 0.380915D+02 2 0.990404D+01 0.368665D+02 3 0.000000D+00 0.000000D+00 0.135551D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.9284123261D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 2.6378941486D-04 Max difference in off-diagonal hyperpolarizabilities= 4.9128393612D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.350842D+02 K= 2 block: 1 2 1 0.318703D+02 2 0.382164D+02 0.826252D+02 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.111644D+01 -0.180050D+01 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -0.0039 -0.0028 -0.0005 11.4211 13.1227 20.8793 Low frequencies --- 399.3920 634.3864 708.4599 Diagonal vibrational polarizability: 1.1684705 2.5052224 2.6540653 Diagonal vibrational hyperpolarizability: 2.9408495 14.7501128 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 -- 399.3920 634.3862 708.4598 Red. masses -- 2.9974 1.4445 4.2021 Frc consts -- 0.2817 0.3425 1.2426 IR Inten -- 0.3491 10.1325 43.8660 Raman Activ -- 5.5167 7.5218 4.4223 Depolar (P) -- 0.5479 0.7500 0.2046 Depolar (U) -- 0.7080 0.8571 0.3397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.12 0.00 0.00 0.00 0.19 0.02 0.39 0.00 2 17 0.12 0.06 0.00 0.00 0.00 -0.03 -0.06 -0.18 0.00 3 1 -0.17 0.15 0.00 0.00 0.00 -0.39 -0.08 0.29 0.00 4 6 -0.13 -0.23 0.00 0.00 0.00 -0.04 0.12 0.12 0.00 5 1 -0.48 -0.58 0.00 0.00 0.00 0.46 -0.29 -0.29 0.00 6 1 0.32 -0.38 0.00 0.00 0.00 -0.77 0.72 -0.06 0.00 4 5 6 A" A" A' Frequencies -- 916.8264 979.0312 1050.2223 Red. masses -- 1.3737 1.0696 1.4474 Frc consts -- 0.6803 0.6040 0.9406 IR Inten -- 27.9582 38.5172 18.3971 Raman Activ -- 0.7730 0.2061 4.0890 Depolar (P) -- 0.7500 0.7500 0.6875 Depolar (U) -- 0.8571 0.8571 0.8148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 -0.07 -0.03 0.14 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 3 1 0.00 0.00 0.21 0.00 0.00 0.77 0.25 0.44 0.00 4 6 0.00 0.00 0.17 0.00 0.00 -0.02 0.01 -0.14 0.00 5 1 0.00 0.00 -0.58 0.00 0.00 0.60 0.46 0.33 0.00 6 1 0.00 0.00 -0.77 0.00 0.00 -0.22 -0.62 0.06 0.00 7 8 9 A' A' A' Frequencies -- 1320.3187 1424.3690 1691.4879 Red. masses -- 1.1783 1.1851 4.2952 Frc consts -- 1.2103 1.4166 7.2406 IR Inten -- 13.0752 8.6897 50.2392 Raman Activ -- 11.0487 16.6308 13.0624 Depolar (P) -- 0.5510 0.4045 0.0840 Depolar (U) -- 0.7105 0.5760 0.1550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.12 0.05 0.00 0.36 0.12 0.00 2 17 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 -0.69 -0.63 0.00 -0.08 -0.18 0.00 0.03 -0.34 0.00 4 6 0.08 -0.06 0.00 0.00 -0.01 0.00 -0.39 -0.09 0.00 5 1 0.29 0.15 0.00 -0.49 -0.46 0.00 0.15 0.53 0.00 6 1 -0.07 -0.01 0.00 -0.68 0.18 0.00 0.38 -0.37 0.00 10 11 12 A' A' A' Frequencies -- 3179.7493 3236.1690 3269.8879 Red. masses -- 1.0583 1.0976 1.1164 Frc consts -- 6.3047 6.7726 7.0329 IR Inten -- 0.1035 5.1751 4.2697 Raman Activ -- 88.0829 110.5233 56.9932 Depolar (P) -- 0.1433 0.3076 0.6695 Depolar (U) -- 0.2507 0.4705 0.8020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.05 0.00 -0.01 0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.10 -0.10 0.00 0.71 -0.65 0.00 0.15 -0.14 0.00 4 6 -0.06 -0.03 0.00 0.02 -0.01 0.00 -0.03 0.09 0.00 5 1 0.44 -0.45 0.00 -0.17 0.17 0.00 0.53 -0.52 0.00 6 1 0.22 0.73 0.00 0.01 0.02 0.00 -0.19 -0.61 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 61.99233 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 31.43959 305.83260 337.27219 X 0.65010 0.75985 0.00000 Y 0.75985 -0.65010 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.75493 0.28321 0.25681 Rotational constants (GHZ): 57.40346 5.90108 5.35099 Zero-point vibrational energy 112510.6 (Joules/Mol) 26.89067 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 574.64 912.74 1019.31 1319.11 1408.61 (Kelvin) 1511.03 1899.64 2049.35 2433.67 4574.94 4656.12 4704.63 Zero-point correction= 0.042853 (Hartree/Particle) Thermal correction to Energy= 0.046387 Thermal correction to Enthalpy= 0.047331 Thermal correction to Gibbs Free Energy= 0.017397 Sum of electronic and zero-point Energies= -538.142542 Sum of electronic and thermal Energies= -538.139008 Sum of electronic and thermal Enthalpies= -538.138064 Sum of electronic and thermal Free Energies= -538.167998 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.108 10.683 63.002 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.293 Rotational 0.889 2.981 22.699 Vibrational 27.331 4.722 2.010 Vibration 1 0.765 1.471 0.965 Q Log10(Q) Ln(Q) Total Bot 0.995550D-08 -8.001937 -18.425141 Total V=0 0.511730D+12 11.709041 26.961062 Vib (Bot) 0.254556D-19 -19.594216 -45.117349 Vib (Bot) 1 0.446468D+00 -0.350210 -0.806388 Vib (V=0) 0.130846D+01 0.116762 0.268854 Vib (V=0) 1 0.117032D+01 0.068306 0.157280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191850D+08 7.282962 16.769640 Rotational 0.203853D+05 4.309317 9.922569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073612 0.000000000 0.000121090 2 17 -0.000024177 0.000000000 -0.000141925 3 1 -0.000000995 0.000000000 -0.000016487 4 6 -0.000071012 0.000000000 0.000029138 5 1 0.000030892 0.000000000 -0.000004179 6 1 -0.000008321 0.000000000 0.000012363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141925 RMS 0.000051730 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000074( 1) 0.000000( 7) 0.000121( 13) 2 Cl -0.000024( 2) 0.000000( 8) -0.000142( 14) 3 H -0.000001( 3) 0.000000( 9) -0.000016( 15) 4 C -0.000071( 4) 0.000000( 10) 0.000029( 16) 5 H 0.000031( 5) 0.000000( 11) -0.000004( 17) 6 H -0.000008( 6) 0.000000( 12) 0.000012( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000141925 RMS 0.000051730 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 0.83711 Y1 0.00000 0.09583 Z1 0.10181 0.00000 0.48066 X2 -0.04376 0.00000 0.00161 0.03187 Y2 0.00000 -0.02307 0.00000 0.00000 0.01148 Z2 0.00538 0.00000 -0.16623 0.00965 0.00000 X3 -0.30644 0.00000 0.10949 0.00641 0.00000 Y3 0.00000 -0.03608 0.00000 0.00000 0.00299 Z3 0.11548 0.00000 -0.09444 0.01824 0.00000 X4 -0.46913 0.00000 -0.20121 0.00629 0.00000 Y4 0.00000 -0.04492 0.00000 0.00000 0.00560 Z4 -0.20790 0.00000 -0.21584 -0.02729 0.00000 X5 -0.02083 0.00000 0.01440 0.00156 0.00000 Y5 0.00000 0.00487 0.00000 0.00000 -0.00596 Z5 -0.01778 0.00000 0.00966 -0.00025 0.00000 X6 0.00305 0.00000 -0.02610 -0.00238 0.00000 Y6 0.00000 0.00337 0.00000 0.00000 0.00896 Z6 0.00300 0.00000 -0.01381 -0.00197 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.23264 X3 -0.00562 0.31837 Y3 0.00000 0.00000 0.02282 Z3 -0.02681 -0.11333 0.00000 0.10972 X4 -0.00597 -0.01705 0.00000 -0.01759 0.82720 Y4 0.00000 0.00000 0.00548 0.00000 0.00000 Z4 -0.04227 0.01246 0.00000 0.01198 0.09284 X5 0.00061 -0.00204 0.00000 -0.00307 -0.28986 Y5 0.00000 0.00000 0.01107 0.00000 0.00000 Z5 0.00179 -0.00275 0.00000 -0.00138 0.12016 X6 -0.00405 0.00075 0.00000 0.00027 -0.05744 Y6 0.00000 0.00000 -0.00629 0.00000 0.00000 Z6 0.00088 -0.00024 0.00000 0.00093 0.01177 Y4 Z4 X5 Y5 Z5 Y4 0.09855 Z4 0.00000 0.70694 X5 0.00000 0.11437 0.30772 Y5 -0.03468 0.00000 0.00000 0.02260 Z5 0.00000 -0.11557 -0.12458 0.00000 0.11294 X6 0.00000 0.01552 0.00345 0.00000 0.02519 Y6 -0.03004 0.00000 0.00000 0.00209 0.00000 Z6 0.00000 -0.34524 -0.00173 0.00000 -0.00743 X6 Y6 Z6 X6 0.05257 Y6 0.00000 0.02191 Z6 -0.01083 0.00000 0.36467 Eigenvalues --- 0.02216 0.02904 0.06549 0.06642 0.10891 Eigenvalues --- 0.13712 0.14289 0.26043 0.48262 0.70700 Eigenvalues --- 0.91280 1.50154 Angle between quadratic step and forces= 62.73 degrees. Linear search not attempted -- first point. TrRot= -0.000216 0.000000 -0.000107 0.000000 -0.000067 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47094 0.00007 0.00000 0.00039 0.00027 0.47120 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.36860 0.00012 0.00000 0.00009 0.00002 -1.36858 X2 0.58646 -0.00002 0.00000 -0.00044 -0.00079 0.58567 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.93984 -0.00014 0.00000 -0.00047 -0.00054 1.93930 X3 2.33692 0.00000 0.00000 0.00030 0.00023 2.33714 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.21447 -0.00002 0.00000 -0.00017 -0.00012 -2.21458 X4 -1.67008 -0.00007 0.00000 0.00016 0.00013 -1.66995 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -2.67506 0.00003 0.00000 0.00033 0.00011 -2.67495 X5 -3.51222 0.00003 0.00000 0.00047 0.00038 -3.51185 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -1.77466 0.00000 0.00000 0.00075 0.00041 -1.77425 X6 -1.59966 -0.00001 0.00000 -0.00031 -0.00021 -1.59988 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -4.72626 0.00001 0.00000 0.00034 0.00012 -4.72613 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-5.819210D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H3Cl1|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Chloroethylene(CH2=CHCl)||0,1|C, 0.2492087325,0.,-0.7242316492|Cl,0.310341238,0.,1.0265208594|H,1.23664 27174,0.,-1.1718447097|C,-0.8837668309,0.,-1.4155808575|H,-1.858589054 1,0.,-0.9391082414|H,-0.8465061197,0.,-2.5010266192||Version=x86-Win32 -G03RevB.04|State=1-A'|HF=-538.1853947|RMSD=6.935e-009|RMSF=5.173e-005 |Dipole=-0.0613803,0.,-0.632165|DipoleDeriv=0.1626439,0.,0.0830963,0., -0.1390226,0.,0.2462937,0.,1.0611229,-0.1379868,0.,0.0106853,0.,-0.079 0414,0.,-0.1957718,0.,-0.743079,-0.0035208,0.,0.0295251,0.,0.1710477,0 .,0.0288183,0.,-0.0862504,-0.0732696,0.,-0.1457325,0.,-0.2528666,0.,-0 .1397245,0.,-0.2091431,-0.0022579,0.,0.0365228,0.,0.1526151,0.,0.05886 32,0.,0.0400953,0.0543911,0.,-0.0140971,0.,0.1472677,0.,0.0015211,0.,- 0.0627458|Polar=31.8674257,0.,13.555075,8.1838497,0.,43.0905554|PolarD eriv=1.156601,0.,0.291315,4.1205219,0.,1.8993822,0.,4.5974608,0.,0.,1. 7370594,0.,5.0334043,0.,0.4226656,1.6546588,0.,-0.0387421,2.5620529,0. ,0.0039861,5.2334266,0.,-0.046969,0.,0.8215827,0.,0.,5.1580839,0.,-0.5 151602,0.,0.1718916,0.4806397,0.,10.6666917,7.100391,0.,0.2666954,-2.6 806673,0.,2.3740013,0.,1.0359891,0.,0.,-1.3519514,0.,-2.277793,0.,-0.2 042261,3.2471704,0.,-1.5717751,-1.5456332,0.,-0.5658476,-5.4250559,0., -3.6414964,0.,-5.574204,0.,0.,-4.8367558,0.,-3.8398246,0.,-0.38828,-1. 8659491,0.,2.4779123,-7.7867793,0.,-0.2211993,0.5623591,0.,-1.0756342, 0.,-1.3208008,0.,0.,0.8926453,0.,2.259818,0.,0.3199229,-2.0399937,0.,- 0.4595334,-1.4866324,0.,0.2250505,-1.8105844,0.,0.490716,0.,0.4399722, 0.,0.,-1.5990814,0.,-0.6604446,0.,-0.3219739,-1.4765261,0.,-11.0745533 |HyperPolar=-10.4780864,0.,0.4698432,0.,-18.1230139,0.,2.0657897,-21.5 797123,0.,-113.992431|PG=CS [SG(C2H3Cl1)]|NImag=0||0.83711471,0.,0.095 82772,0.10181269,0.,0.48066350,-0.04375588,0.,0.00161428,0.03187307,0. ,-0.02307252,0.,0.,0.01147799,0.00538309,0.,-0.16623154,0.00965116,0., 0.23264398,-0.30644025,0.,0.10948918,0.00641432,0.,-0.00562495,0.31836 595,0.,-0.03607754,0.,0.,0.00298677,0.,0.,0.02282471,0.11548193,0.,-0. 09444318,0.01824004,0.,-0.02681283,-0.11332524,0.,0.10972361,-0.469133 64,0.,-0.20121256,0.00629030,0.,-0.00597266,-0.01705238,0.,-0.01758962 ,0.82720004,0.,-0.04492073,0.,0.,0.00560455,0.,0.,0.00548422,0.,0.,0.0 9855364,-0.20789701,0.,-0.21583996,-0.02729037,0.,-0.04226945,0.012456 11,0.,0.01198286,0.09284128,0.,0.70693971,-0.02083015,0.,0.01439989,0. 00155607,0.,0.00061215,-0.00203868,0.,-0.00307302,-0.28986196,0.,0.114 36658,0.30772135,0.,0.00487388,0.,0.,-0.00595965,0.,0.,0.01107394,0.,0 .,-0.03468266,0.,0.,0.02260074,-0.01778127,0.,0.00965788,-0.00024532,0 .,0.00179360,-0.00275028,0.,-0.00138312,0.12016193,0.,-0.11557222,-0.1 2457726,0.,0.11293734,0.00304521,0.,-0.02610349,-0.00237788,0.,-0.0040 4879,0.00075104,0.,0.00026591,-0.05744237,0.,0.01552340,0.00345338,0., 0.02519219,0.05257063,0.,0.00336919,0.,0.,0.00896287,0.,0.,-0.00629210 ,0.,0.,-0.03003902,0.,0.,0.00209375,0.,0.,0.02190531,0.00300056,0.,-0. 01380669,-0.00196979,0.,0.00087624,-0.00024483,0.,0.00093267,0.0117716 3,0.,-0.34524094,-0.00172835,0.,-0.00743348,-0.01082922,0.,0.36467220| |-0.00007361,0.,-0.00012109,0.00002418,0.,0.00014192,0.00000099,0.,0.0 0001649,0.00007101,0.,-0.00002914,-0.00003089,0.,0.00000418,0.00000832 ,0.,-0.00001236|||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 5 minutes 8.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 13:32:30 2010.