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= 3908. 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 12-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; -------------------- Dichloroacetaldehyde -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99182 -0.0003 1.01464 O 1.00598 -0.00113 2.2188 H 1.90557 0.00053 0.38942 C -0.31661 -0.00031 0.22286 Cl -0.37801 1.49128 -0.77712 Cl -0.37677 -1.49049 -0.77923 H -1.17342 -0.00113 0.89321 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 0.991820 -0.000301 1.014638 2 8 0 1.005985 -0.001131 2.218796 3 1 0 1.905571 0.000529 0.389421 4 6 0 -0.316613 -0.000310 0.222862 5 17 0 -0.378010 1.491277 -0.777121 6 17 0 -0.376771 -1.490494 -0.779233 7 1 0 -1.173416 -0.001130 0.893212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.204242 0.000000 3 H 1.107175 2.038596 0.000000 4 C 1.529348 2.394372 2.228417 0.000000 5 Cl 2.704005 3.621912 2.966124 1.796821 0.000000 6 Cl 2.704013 3.621932 2.966139 1.796792 2.981772 7 H 2.168639 2.550874 3.119930 1.087880 2.376965 6 7 6 Cl 0.000000 7 H 2.376956 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 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 -1.365160 -0.000071 0.386700 2 8 0 -2.429830 -0.000113 -0.176040 3 1 0 -1.252346 -0.000055 1.488112 4 6 0 -0.044559 -0.000023 -0.384611 5 17 0 0.863844 1.490931 0.040152 6 17 0 0.864010 -1.490840 0.040155 7 1 0 -0.224227 -0.000024 -1.457552 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0817919 2.8215208 1.5500810 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.579778374529 -0.000133496827 0.730757180504 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 -2.579778374529 -0.000133496827 0.730757180504 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 -2.579778374529 -0.000133496827 0.730757180504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.579778374529 -0.000133496827 0.730757180504 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -4.591713321647 -0.000214166696 -0.332666910872 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -4.591713321647 -0.000214166696 -0.332666910872 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -4.591713321647 -0.000214166696 -0.332666910872 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -4.591713321647 -0.000214166696 -0.332666910872 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.366590419195 -0.000104603850 2.812125036028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.366590419195 -0.000104603850 2.812125036028 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -0.084204780560 -0.000043480320 -0.726809269753 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 12 SP 3 bf 34 - 37 -0.084204780560 -0.000043480320 -0.726809269753 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 13 SP 1 bf 38 - 41 -0.084204780560 -0.000043480320 -0.726809269753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -0.084204780560 -0.000043480320 -0.726809269753 0.8000000000D+00 0.1000000000D+01 Atom Cl5 Shell 15 S 6 bf 48 - 48 1.632429403809 2.817452134135 0.075876949958 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 16 SP 6 bf 49 - 52 1.632429403809 2.817452134135 0.075876949958 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 17 SP 3 bf 53 - 56 1.632429403809 2.817452134135 0.075876949958 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 18 SP 1 bf 57 - 60 1.632429403809 2.817452134135 0.075876949958 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 19 D 1 bf 61 - 66 1.632429403809 2.817452134135 0.075876949958 0.7500000000D+00 0.1000000000D+01 Atom Cl6 Shell 20 S 6 bf 67 - 67 1.632742515499 -2.817280101733 0.075881653384 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 Cl6 Shell 21 SP 6 bf 68 - 71 1.632742515499 -2.817280101733 0.075881653384 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 Cl6 Shell 22 SP 3 bf 72 - 75 1.632742515499 -2.817280101733 0.075881653384 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 Cl6 Shell 23 SP 1 bf 76 - 79 1.632742515499 -2.817280101733 0.075881653384 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl6 Shell 24 D 1 bf 80 - 85 1.632742515499 -2.817280101733 0.075881653384 0.7500000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 86 - 86 -0.423726705343 -0.000044750532 -2.754373470357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 87 - 87 -0.423726705343 -0.000044750532 -2.754373470357 0.1612777588D+00 0.1000000000D+01 There are 87 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. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 261.4059984799 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 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) (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) (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. 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) = -1073.00653329 A.U. after 14 cycles Convg = 0.7156D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 87 NOA= 28 NOB= 28 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 20 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 131 with in-core refinement. Isotropic polarizability for W= 0.000000 42.96 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57575-101.57575 -19.19128 -10.33184 -10.31888 Alpha occ. eigenvalues -- -9.49235 -9.49234 -7.25670 -7.25668 -7.24635 Alpha occ. eigenvalues -- -7.24635 -7.24598 -7.24598 -1.08866 -0.92615 Alpha occ. eigenvalues -- -0.84713 -0.72180 -0.62196 -0.51151 -0.49700 Alpha occ. eigenvalues -- -0.48105 -0.45821 -0.41229 -0.35800 -0.34542 Alpha occ. eigenvalues -- -0.33495 -0.32827 -0.28989 Alpha virt. eigenvalues -- -0.07188 -0.03070 0.03481 0.09224 0.11380 Alpha virt. eigenvalues -- 0.19035 0.23048 0.32920 0.36550 0.40961 Alpha virt. eigenvalues -- 0.41249 0.41603 0.44136 0.45358 0.50077 Alpha virt. eigenvalues -- 0.51726 0.54561 0.57271 0.61628 0.63214 Alpha virt. eigenvalues -- 0.65675 0.74535 0.79757 0.80093 0.81580 Alpha virt. eigenvalues -- 0.83679 0.84561 0.85420 0.86444 0.91080 Alpha virt. eigenvalues -- 0.92939 0.98405 1.02801 1.05739 1.06390 Alpha virt. eigenvalues -- 1.09840 1.23018 1.31673 1.40694 1.49547 Alpha virt. eigenvalues -- 1.51238 1.67727 1.75101 1.77934 1.79553 Alpha virt. eigenvalues -- 1.99396 2.00714 2.10633 2.18580 2.31143 Alpha virt. eigenvalues -- 2.48864 2.55328 2.80188 2.91232 3.78849 Alpha virt. eigenvalues -- 3.99029 4.20172 4.25098 4.33700 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.57575-101.57575 -19.19128 -10.33184 -10.31888 1 1 C 1S 0.00000 0.00000 0.00002 0.00827 0.99280 2 2S 0.00002 0.00003 0.00051 0.00012 0.04887 3 2PX -0.00001 -0.00002 0.00011 -0.00002 -0.00060 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00010 -0.00063 6 3S -0.00012 -0.00016 -0.00302 0.00430 -0.00897 7 3PX -0.00005 -0.00007 0.00237 0.00233 -0.00296 8 3PY 0.00003 -0.00003 0.00000 0.00000 0.00000 9 3PZ 0.00008 0.00010 0.00178 -0.00145 -0.00078 10 4XX -0.00003 -0.00004 -0.00072 -0.00034 -0.00861 11 4YY -0.00001 -0.00001 0.00000 -0.00024 -0.00970 12 4ZZ -0.00001 -0.00002 -0.00024 -0.00018 -0.00924 13 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 14 4XZ 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53 54 55 51 2PY 2.08806 52 2PZ 0.00000 2.12637 53 3S 0.00000 0.00000 1.24185 54 3PX 0.00000 0.00000 0.00000 0.98082 55 3PY -0.08421 0.00000 0.00000 0.00000 0.81004 56 3PZ 0.00000 -0.11683 0.00000 0.00000 0.00000 57 4S 0.00000 0.00000 0.43573 0.00000 0.00000 58 4PX 0.00000 0.00000 0.00000 0.30069 0.00000 59 4PY -0.00995 0.00000 0.00000 0.00000 0.19758 60 4PZ 0.00000 -0.01660 0.00000 0.00000 0.00000 61 5XX 0.00000 0.00000 -0.01097 0.00000 0.00000 62 5YY 0.00000 0.00000 -0.00525 0.00000 0.00000 63 5ZZ 0.00000 0.00000 -0.01418 0.00000 0.00000 64 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00000 -0.00001 0.00000 -0.00023 73 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 74 3PY 0.00000 0.00000 -0.00023 0.00000 -0.00187 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4S 0.00004 0.00000 0.00017 0.00000 -0.00149 77 4PX 0.00000 0.00000 0.00000 0.00098 0.00000 78 4PY 0.00039 0.00000 -0.00230 0.00000 -0.01539 79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 5XX 0.00000 0.00000 0.00000 0.00000 -0.00001 81 5YY 0.00000 0.00000 -0.00001 0.00000 0.00005 82 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 7 H 1S 0.00000 0.00000 -0.00016 -0.00016 -0.00023 87 2S 0.00002 0.00024 -0.00146 -0.00170 -0.00102 56 57 58 59 60 56 3PZ 1.06646 57 4S 0.00000 0.27287 58 4PX 0.00000 0.00000 0.24942 59 4PY 0.00000 0.00000 0.00000 0.14080 60 4PZ 0.34750 0.00000 0.00000 0.00000 0.29623 61 5XX 0.00000 -0.00309 0.00000 0.00000 0.00000 62 5YY 0.00000 -0.00759 0.00000 0.00000 0.00000 63 5ZZ 0.00000 -0.00144 0.00000 0.00000 0.00000 64 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 Cl 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 68 2S 0.00000 0.00000 0.00000 0.00016 0.00000 69 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 70 2PY 0.00000 0.00004 0.00000 0.00039 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00017 0.00000 -0.00230 0.00000 73 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 74 3PY 0.00000 -0.00149 0.00000 -0.01539 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 4S 0.00000 0.00117 0.00000 -0.00156 0.00000 77 4PX 0.00000 0.00000 0.00365 0.00000 0.00000 78 4PY 0.00000 -0.00157 0.00000 -0.02655 0.00000 79 4PZ 0.00002 0.00000 0.00000 0.00000 0.00029 80 5XX 0.00000 0.00005 0.00000 -0.00017 0.00000 81 5YY 0.00000 -0.00024 0.00000 0.00001 0.00000 82 5ZZ 0.00000 0.00003 0.00000 -0.00002 0.00000 83 5XY 0.00000 0.00000 0.00003 0.00000 0.00000 84 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 86 7 H 1S -0.00061 -0.00037 -0.00092 -0.00097 -0.00576 87 2S -0.00933 0.00204 -0.00167 0.00136 -0.02035 61 62 63 64 65 61 5XX 0.00174 62 5YY 0.00001 0.00428 63 5ZZ 0.00020 -0.00016 0.00163 64 5XY 0.00000 0.00000 0.00000 0.00350 65 5XZ 0.00000 0.00000 0.00000 0.00000 0.00063 66 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4S 0.00005 -0.00024 0.00003 0.00000 0.00000 77 4PX 0.00000 0.00000 0.00000 0.00003 0.00000 78 4PY -0.00017 0.00001 -0.00002 0.00000 0.00000 79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 7 H 1S 0.00000 -0.00001 0.00002 0.00000 0.00002 87 2S -0.00014 -0.00027 0.00030 -0.00012 0.00004 66 67 68 69 70 66 5YZ 0.00144 67 6 Cl 1S 0.00000 2.16086 68 2S 0.00000 -0.16522 2.39044 69 2PX 0.00000 0.00000 0.00000 2.11331 70 2PY 0.00000 0.00000 0.00000 0.00000 2.08806 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00057 -0.15315 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 -0.10577 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 -0.08421 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4S 0.00000 0.00233 -0.07364 0.00000 0.00000 77 4PX 0.00000 0.00000 0.00000 -0.01454 0.00000 78 4PY 0.00000 0.00000 0.00000 0.00000 -0.00995 79 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 80 5XX 0.00000 0.00006 -0.00417 0.00000 0.00000 81 5YY 0.00000 0.00006 -0.00469 0.00000 0.00000 82 5ZZ 0.00000 0.00006 -0.00385 0.00000 0.00000 83 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 7 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 87 2S 0.00009 0.00000 0.00010 0.00005 0.00002 71 72 73 74 75 71 2PZ 2.12637 72 3S 0.00000 1.24185 73 3PX 0.00000 0.00000 0.98079 74 3PY 0.00000 0.00000 0.00000 0.81008 75 3PZ -0.11683 0.00000 0.00000 0.00000 1.06646 76 4S 0.00000 0.43573 0.00000 0.00000 0.00000 77 4PX 0.00000 0.00000 0.30067 0.00000 0.00000 78 4PY 0.00000 0.00000 0.00000 0.19760 0.00000 79 4PZ -0.01660 0.00000 0.00000 0.00000 0.34750 80 5XX 0.00000 -0.01097 0.00000 0.00000 0.00000 81 5YY 0.00000 -0.00525 0.00000 0.00000 0.00000 82 5ZZ 0.00000 -0.01418 0.00000 0.00000 0.00000 83 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 7 H 1S 0.00000 -0.00016 -0.00016 -0.00023 -0.00061 87 2S 0.00024 -0.00146 -0.00170 -0.00102 -0.00933 76 77 78 79 80 76 4S 0.27287 77 4PX 0.00000 0.24939 78 4PY 0.00000 0.00000 0.14081 79 4PZ 0.00000 0.00000 0.00000 0.29623 80 5XX -0.00309 0.00000 0.00000 0.00000 0.00174 81 5YY -0.00759 0.00000 0.00000 0.00000 0.00001 82 5ZZ -0.00144 0.00000 0.00000 0.00000 0.00020 83 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 7 H 1S -0.00037 -0.00092 -0.00097 -0.00576 0.00000 87 2S 0.00204 -0.00167 0.00136 -0.02035 -0.00014 81 82 83 84 85 81 5YY 0.00428 82 5ZZ -0.00016 0.00164 83 5XY 0.00000 0.00000 0.00350 84 5XZ 0.00000 0.00000 0.00000 0.00063 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00144 86 7 H 1S -0.00001 0.00002 0.00000 0.00002 0.00003 87 2S -0.00027 0.00030 -0.00012 0.00004 0.00009 86 87 86 7 H 1S 0.21152 87 2S 0.08676 0.11704 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.73819 3 2PX 0.72897 4 2PY 0.46506 5 2PZ 0.75853 6 3S 0.44692 7 3PX 0.06645 8 3PY 0.27622 9 3PZ 0.18625 10 4XX 0.01647 11 4YY -0.02776 12 4ZZ 0.01834 13 4XY 0.01209 14 4XZ 0.02747 15 4YZ 0.00330 16 2 O 1S 1.99266 17 2S 0.92114 18 2PX 0.98595 19 2PY 0.76609 20 2PZ 1.10347 21 3S 1.00745 22 3PX 0.46232 23 3PY 0.50158 24 3PZ 0.60218 25 4XX -0.00107 26 4YY -0.00595 27 4ZZ -0.01035 28 4XY 0.00934 29 4XZ 0.00781 30 4YZ 0.00241 31 3 H 1S 0.52775 32 2S 0.31765 33 4 C 1S 1.99231 34 2S 0.70148 35 2PX 0.65344 36 2PY 0.53976 37 2PZ 0.77291 38 3S 0.72456 39 3PX 0.29840 40 3PY 0.27484 41 3PZ 0.37397 42 4XX -0.00120 43 4YY 0.00682 44 4ZZ 0.00998 45 4XY 0.01363 46 4XZ 0.00874 47 4YZ 0.00773 48 5 Cl 1S 1.99865 49 2S 1.98798 50 2PX 1.99133 51 2PY 1.98947 52 2PZ 1.99238 53 3S 1.47410 54 3PX 1.22408 55 3PY 1.05383 56 3PZ 1.31117 57 4S 0.52354 58 4PX 0.52679 59 4PY 0.32826 60 4PZ 0.60794 61 5XX -0.01476 62 5YY 0.00038 63 5ZZ -0.02037 64 5XY 0.01034 65 5XZ 0.00177 66 5YZ 0.00417 67 6 Cl 1S 1.99865 68 2S 1.98798 69 2PX 1.99133 70 2PY 1.98947 71 2PZ 1.99238 72 3S 1.47409 73 3PX 1.22404 74 3PY 1.05387 75 3PZ 1.31117 76 4S 0.52354 77 4PX 0.52674 78 4PY 0.32829 79 4PZ 0.60793 80 5XX -0.01475 81 5YY 0.00038 82 5ZZ -0.02037 83 5XY 0.01035 84 5XZ 0.00178 85 5YZ 0.00417 86 7 H 1S 0.51975 87 2S 0.22181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.679892 0.569050 0.347698 0.227080 -0.042670 -0.042670 2 O 0.569050 7.883480 -0.050216 -0.067985 0.001649 0.001649 3 H 0.347698 -0.050216 0.639385 -0.116129 0.009627 0.009628 4 C 0.227080 -0.067985 -0.116129 5.604140 0.195918 0.195920 5 Cl -0.042670 0.001649 0.009627 0.195918 16.929762 -0.062267 6 Cl -0.042670 0.001649 0.009628 0.195920 -0.062267 16.929741 7 H -0.029857 0.007406 0.005415 0.338422 -0.040955 -0.040956 7 1 C -0.029857 2 O 0.007406 3 H 0.005415 4 C 0.338422 5 Cl -0.040955 6 Cl -0.040956 7 H 0.502084 Mulliken atomic charges: 1 1 C 0.291477 2 O -0.345033 3 H 0.154593 4 C -0.377368 5 Cl 0.008936 6 Cl 0.008955 7 H 0.258440 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446070 2 O -0.345033 3 H 0.000000 4 C -0.118928 5 Cl 0.008936 6 Cl 0.008955 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.676594 2 O -0.559946 3 H -0.025158 4 C 0.596814 5 Cl -0.333411 6 Cl -0.333394 7 H -0.021500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.651436 2 O -0.559946 3 H 0.000000 4 C 0.575315 5 Cl -0.333411 6 Cl -0.333394 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 695.5179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5607 Y= -0.0001 Z= 0.1615 Tot= 0.5835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6867 YY= -42.7711 ZZ= -39.8785 XY= -0.0003 XZ= -1.5753 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9079 YY= 1.0076 ZZ= 3.9003 XY= -0.0003 XZ= -1.5753 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5447 YYY= -0.0001 ZZZ= -1.7861 XYY= 0.8016 XXY= 0.0005 XXZ= 3.6837 XZZ= -2.6807 YZZ= -0.0002 YYZ= 1.3888 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.1126 YYYY= -360.7966 ZZZZ= -65.0034 XXXY= -0.0037 XXXZ= -2.7253 YYYX= 0.0006 YYYZ= 0.0005 ZZZX= -0.2003 ZZZY= 0.0000 XXYY= -121.3538 XXZZ= -78.5949 YYZZ= -75.8588 XXYZ= -0.0006 YYXZ= 3.6414 ZZXY= 0.0001 N-N= 2.614059984799D+02 E-N=-3.066256414656D+03 KE= 1.068849464850D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.57575 136.90704 2 (A)--O -101.57575 136.90710 3 (A)--O -19.19128 29.02925 4 (A)--O -10.33184 15.88892 5 (A)--O -10.31888 15.88312 6 (A)--O -9.49235 21.54752 7 (A)--O -9.49234 21.54753 8 (A)--O -7.25670 20.53251 9 (A)--O -7.25668 20.53496 10 (A)--O -7.24635 20.55290 11 (A)--O -7.24635 20.55413 12 (A)--O -7.24598 20.55441 13 (A)--O -7.24598 20.55488 14 (A)--O -1.08866 2.68379 15 (A)--O -0.92615 2.35220 16 (A)--O -0.84713 3.09594 17 (A)--O -0.72180 2.31829 18 (A)--O -0.62196 1.51043 19 (A)--O -0.51151 1.80793 20 (A)--O -0.49700 1.77718 21 (A)--O -0.48105 1.98148 22 (A)--O -0.45821 2.07586 23 (A)--O -0.41229 2.01989 24 (A)--O -0.35800 2.28821 25 (A)--O -0.34542 2.38507 26 (A)--O -0.33495 2.32040 27 (A)--O -0.32827 2.52812 28 (A)--O -0.28989 2.28567 29 (A)--V -0.07188 2.22334 30 (A)--V -0.03070 2.44011 31 (A)--V 0.03481 2.01066 32 (A)--V 0.09224 0.97564 33 (A)--V 0.11380 1.36494 34 (A)--V 0.19035 1.68103 35 (A)--V 0.23048 1.51784 36 (A)--V 0.32920 2.20884 37 (A)--V 0.36550 2.40287 38 (A)--V 0.40961 2.79582 39 (A)--V 0.41249 2.71706 40 (A)--V 0.41603 2.60529 41 (A)--V 0.44136 2.70486 42 (A)--V 0.45358 2.65369 43 (A)--V 0.50077 2.33256 44 (A)--V 0.51726 2.31601 45 (A)--V 0.54561 2.10143 46 (A)--V 0.57271 2.10816 47 (A)--V 0.61628 2.44175 48 (A)--V 0.63214 2.74267 49 (A)--V 0.65675 2.75965 50 (A)--V 0.74535 2.49257 51 (A)--V 0.79757 2.62043 52 (A)--V 0.80093 2.59822 53 (A)--V 0.81580 2.70706 54 (A)--V 0.83679 2.39191 55 (A)--V 0.84561 2.64900 56 (A)--V 0.85420 2.67102 57 (A)--V 0.86444 2.64858 58 (A)--V 0.91080 2.59345 59 (A)--V 0.92939 2.78497 60 (A)--V 0.98405 3.15696 61 (A)--V 1.02801 2.97909 62 (A)--V 1.05739 3.12818 63 (A)--V 1.06390 2.71608 64 (A)--V 1.09840 2.92980 65 (A)--V 1.23018 2.90246 66 (A)--V 1.31673 2.43424 67 (A)--V 1.40694 2.72116 68 (A)--V 1.49547 2.75655 69 (A)--V 1.51238 2.76614 70 (A)--V 1.67727 3.05719 71 (A)--V 1.75101 3.39308 72 (A)--V 1.77934 2.93659 73 (A)--V 1.79553 3.03086 74 (A)--V 1.99396 3.57847 75 (A)--V 2.00714 3.43886 76 (A)--V 2.10633 3.81850 77 (A)--V 2.18580 3.66839 78 (A)--V 2.31143 4.09876 79 (A)--V 2.48864 4.35950 80 (A)--V 2.55328 3.83212 81 (A)--V 2.80188 4.35221 82 (A)--V 2.91232 5.05351 83 (A)--V 3.78849 10.49264 84 (A)--V 3.99029 11.06569 85 (A)--V 4.20172 12.28735 86 (A)--V 4.25098 14.87972 87 (A)--V 4.33700 11.96423 Total kinetic energy from orbitals= 1.068849464850D+03 Exact polarizability: 47.795 0.000 48.649 2.617 0.000 32.422 Approx polarizability: 73.250 0.000 72.728 9.824 0.001 47.248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058823 0.000000036 -0.000317472 2 8 0.000010807 -0.000000277 0.000215260 3 1 -0.000061718 -0.000000336 0.000061201 4 6 0.000248290 0.000006638 0.000120247 5 17 -0.000007909 0.000106156 -0.000062072 6 17 -0.000007541 -0.000111698 -0.000065443 7 1 -0.000123106 -0.000000520 0.000048278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317472 RMS 0.000116270 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000059( 1) 0.000000( 8) -0.000317( 15) 2 O 0.000011( 2) 0.000000( 9) 0.000215( 16) 3 H -0.000062( 3) 0.000000( 10) 0.000061( 17) 4 C 0.000248( 4) 0.000007( 11) 0.000120( 18) 5 Cl -0.000008( 5) 0.000106( 12) -0.000062( 19) 6 Cl -0.000008( 6) -0.000112( 13) -0.000065( 20) 7 H -0.000123( 7) -0.000001( 14) 0.000048( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000317472 RMS 0.000116270 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. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 261.4059984799 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 261.4059984799 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. SCF Done: E(RB+HF-LYP) = -1073.00620171 A.U. after 9 cycles Convg = 0.6803D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 87 NOA= 28 NOB= 28 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 42.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57716-101.57716 -19.18775 -10.33204 -10.31550 Alpha occ. eigenvalues -- -9.49380 -9.49379 -7.25811 -7.25809 -7.24781 Alpha occ. eigenvalues -- -7.24781 -7.24746 -7.24745 -1.08478 -0.92706 Alpha occ. eigenvalues -- -0.84858 -0.72132 -0.62031 -0.51020 -0.49512 Alpha occ. eigenvalues -- -0.48147 -0.45576 -0.40936 -0.35915 -0.34695 Alpha occ. eigenvalues -- -0.33617 -0.32985 -0.28693 Alpha virt. eigenvalues -- -0.06944 -0.03208 0.03466 0.09297 0.11638 Alpha virt. eigenvalues -- 0.19150 0.23409 0.32672 0.36414 0.40721 Alpha virt. eigenvalues -- 0.41084 0.41447 0.44001 0.45220 0.49850 Alpha virt. eigenvalues -- 0.51682 0.54580 0.57359 0.61621 0.63562 Alpha virt. eigenvalues -- 0.65918 0.74634 0.79687 0.80098 0.82027 Alpha virt. eigenvalues -- 0.84061 0.84417 0.85284 0.86347 0.91030 Alpha virt. eigenvalues -- 0.92964 0.98507 1.03130 1.05825 1.06379 Alpha virt. eigenvalues -- 1.09970 1.23006 1.31724 1.40890 1.49889 Alpha virt. eigenvalues -- 1.51581 1.67879 1.75357 1.78278 1.79832 Alpha virt. eigenvalues -- 1.99475 2.00998 2.10709 2.18706 2.31396 Alpha virt. eigenvalues -- 2.49056 2.55723 2.80516 2.91726 3.79324 Alpha virt. eigenvalues -- 3.99104 4.20259 4.24941 4.33680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.681581 0.570112 0.348815 0.220866 -0.042786 -0.042786 2 O 0.570112 7.872575 -0.049720 -0.068076 0.001682 0.001682 3 H 0.348815 -0.049720 0.638923 -0.118298 0.009807 0.009807 4 C 0.220866 -0.068076 -0.118298 5.615459 0.194224 0.194225 5 Cl -0.042786 0.001682 0.009807 0.194224 16.938155 -0.062309 6 Cl -0.042786 0.001682 0.009807 0.194225 -0.062309 16.938136 7 H -0.028794 0.007538 0.005384 0.337983 -0.040653 -0.040654 7 1 C -0.028794 2 O 0.007538 3 H 0.005384 4 C 0.337983 5 Cl -0.040653 6 Cl -0.040654 7 H 0.499072 Mulliken atomic charges: 1 1 C 0.292993 2 O -0.335794 3 H 0.155281 4 C -0.376384 5 Cl 0.001881 6 Cl 0.001898 7 H 0.260125 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.448274 2 O -0.335794 3 H 0.000000 4 C -0.116259 5 Cl 0.001881 6 Cl 0.001898 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.669304 2 O -0.545729 3 H -0.024062 4 C 0.603831 5 Cl -0.341589 6 Cl -0.341573 7 H -0.020183 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.645242 2 O -0.545729 3 H 0.000000 4 C 0.583648 5 Cl -0.341589 6 Cl -0.341573 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 695.4997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3313 Y= -0.0001 Z= 0.1489 Tot= 0.3632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5244 YY= -42.9140 ZZ= -39.8736 XY= -0.0003 XZ= -1.5602 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7537 YY= 0.8567 ZZ= 3.8971 XY= -0.0003 XZ= -1.5602 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2109 YYY= -0.0001 ZZZ= -1.7952 XYY= 0.4342 XXY= 0.0005 XXZ= 3.6515 XZZ= -2.8180 YZZ= -0.0002 YYZ= 1.3713 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.8991 YYYY= -361.6950 ZZZZ= -64.9564 XXXY= -0.0035 XXXZ= -2.6311 YYYX= 0.0006 YYYZ= 0.0005 ZZZX= -0.2088 ZZZY= 0.0000 XXYY= -121.7521 XXZZ= -78.5164 YYZZ= -75.9445 XXYZ= -0.0006 YYXZ= 3.6351 ZZXY= 0.0001 N-N= 2.614059984799D+02 E-N=-3.066259469033D+03 KE= 1.068849467082D+03 Exact polarizability: 47.745 0.000 48.614 2.647 0.000 32.408 Approx polarizability: 73.215 0.000 72.512 9.917 0.001 47.245 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002036459 -0.000000261 0.000349983 2 8 0.001615415 -0.000000086 0.000185020 3 1 -0.000025800 -0.000000260 -0.000133540 4 6 -0.000823109 0.000006734 -0.000351626 5 17 0.000623364 0.000417571 0.000041557 6 17 0.000626124 -0.000423254 0.000043368 7 1 0.000020465 -0.000000445 -0.000134763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036459 RMS 0.000650621 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. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 261.4059984799 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 261.4059984799 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. SCF Done: E(RB+HF-LYP) = -1073.00703555 A.U. after 9 cycles Convg = 0.6770D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 87 NOA= 28 NOB= 28 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 43.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57436-101.57436 -19.19482 -10.33164 -10.32224 Alpha occ. eigenvalues -- -9.49092 -9.49091 -7.25531 -7.25529 -7.24491 Alpha occ. eigenvalues -- -7.24491 -7.24453 -7.24452 -1.09254 -0.92527 Alpha occ. eigenvalues -- -0.84570 -0.72231 -0.62363 -0.51296 -0.49901 Alpha occ. eigenvalues -- -0.48077 -0.46037 -0.41513 -0.35696 -0.34388 Alpha occ. eigenvalues -- -0.33376 -0.32670 -0.29273 Alpha virt. eigenvalues -- -0.07439 -0.02934 0.03502 0.09141 0.11129 Alpha virt. eigenvalues -- 0.18918 0.22688 0.33160 0.36671 0.41194 Alpha virt. eigenvalues -- 0.41424 0.41764 0.44276 0.45496 0.50305 Alpha virt. eigenvalues -- 0.51769 0.54536 0.57183 0.61640 0.62867 Alpha virt. eigenvalues -- 0.65433 0.74433 0.79823 0.80058 0.81131 Alpha virt. eigenvalues -- 0.83330 0.84702 0.85555 0.86543 0.91133 Alpha virt. eigenvalues -- 0.92899 0.98302 1.02444 1.05672 1.06402 Alpha virt. eigenvalues -- 1.09738 1.23028 1.31621 1.40496 1.49207 Alpha virt. eigenvalues -- 1.50897 1.67571 1.74843 1.77589 1.79279 Alpha virt. eigenvalues -- 1.99315 2.00430 2.10558 2.18456 2.30892 Alpha virt. eigenvalues -- 2.48673 2.54934 2.79860 2.90738 3.78373 Alpha virt. eigenvalues -- 3.98951 4.20084 4.25254 4.33722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678631 0.567847 0.346575 0.233017 -0.042517 -0.042518 2 O 0.567847 7.894504 -0.050718 -0.067883 0.001615 0.001615 3 H 0.346575 -0.050718 0.639850 -0.113976 0.009457 0.009458 4 C 0.233017 -0.067883 -0.113976 5.593464 0.197446 0.197448 5 Cl -0.042517 0.001615 0.009457 0.197446 16.921450 -0.062211 6 Cl -0.042518 0.001615 0.009458 0.197448 -0.062211 16.921427 7 H -0.030917 0.007275 0.005448 0.338820 -0.041254 -0.041254 7 1 C -0.030917 2 O 0.007275 3 H 0.005448 4 C 0.338820 5 Cl -0.041254 6 Cl -0.041254 7 H 0.505128 Mulliken atomic charges: 1 1 C 0.289881 2 O -0.354255 3 H 0.153907 4 C -0.378336 5 Cl 0.016014 6 Cl 0.016035 7 H 0.256755 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.443787 2 O -0.354255 3 H 0.000000 4 C -0.121582 5 Cl 0.016014 6 Cl 0.016035 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.683916 2 O -0.574157 3 H -0.026198 4 C 0.589870 5 Cl -0.325318 6 Cl -0.325299 7 H -0.022814 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.657719 2 O -0.574157 3 H 0.000000 4 C 0.567055 5 Cl -0.325318 6 Cl -0.325299 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 695.5367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7905 Y= -0.0001 Z= 0.1740 Tot= 0.8094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8494 YY= -42.6285 ZZ= -39.8837 XY= -0.0004 XZ= -1.5904 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0622 YY= 1.1587 ZZ= 3.9035 XY= -0.0004 XZ= -1.5904 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.8787 YYY= -0.0001 ZZZ= -1.7771 XYY= 1.1691 XXY= 0.0005 XXZ= 3.7157 XZZ= -2.5433 YZZ= -0.0002 YYZ= 1.4060 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.3311 YYYY= -359.9019 ZZZZ= -65.0517 XXXY= -0.0039 XXXZ= -2.8204 YYYX= 0.0005 YYYZ= 0.0005 ZZZX= -0.1916 ZZZY= 0.0000 XXYY= -120.9581 XXZZ= -78.6744 YYZZ= -75.7736 XXYZ= -0.0006 YYXZ= 3.6473 ZZXY= 0.0001 N-N= 2.614059984799D+02 E-N=-3.066252983898D+03 KE= 1.068849386635D+03 Exact polarizability: 47.866 0.000 48.693 2.586 0.000 32.438 Approx polarizability: 73.333 0.000 72.961 9.727 0.001 47.253 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002683215 -0.000000031 -0.000136495 2 8 -0.002058335 -0.000000195 -0.000386920 3 1 -0.000023253 -0.000000276 -0.000031345 4 6 0.000355932 0.000006480 0.000667174 5 17 -0.000484587 -0.000196255 0.000008800 6 17 -0.000481930 0.000190699 0.000010550 7 1 0.000008958 -0.000000423 -0.000131765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683215 RMS 0.000778818 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. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 261.4059984799 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 261.4059984799 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. SCF Done: E(RB+HF-LYP) = -1073.00662023 A.U. after 9 cycles Convg = 0.9565D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 87 NOA= 28 NOB= 28 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57801-101.57352 -19.19128 -10.33184 -10.31888 Alpha occ. eigenvalues -- -9.49468 -9.49003 -7.25894 -7.25445 -7.24872 Alpha occ. eigenvalues -- -7.24837 -7.24401 -7.24362 -1.08866 -0.92621 Alpha occ. eigenvalues -- -0.84711 -0.72179 -0.62196 -0.51155 -0.49702 Alpha occ. eigenvalues -- -0.48103 -0.45822 -0.41228 -0.35823 -0.34591 Alpha occ. eigenvalues -- -0.33453 -0.32799 -0.28987 Alpha virt. eigenvalues -- -0.07190 -0.03074 0.03485 0.09224 0.11380 Alpha virt. eigenvalues -- 0.19034 0.23047 0.32902 0.36531 0.40904 Alpha virt. eigenvalues -- 0.41219 0.41668 0.44153 0.45389 0.50083 Alpha virt. eigenvalues -- 0.51725 0.54560 0.57275 0.61628 0.63214 Alpha virt. eigenvalues -- 0.65675 0.74534 0.79754 0.80089 0.81579 Alpha virt. eigenvalues -- 0.83675 0.84551 0.85409 0.86469 0.91083 Alpha virt. eigenvalues -- 0.92940 0.98404 1.02799 1.05738 1.06392 Alpha virt. eigenvalues -- 1.09844 1.23019 1.31673 1.40694 1.49547 Alpha virt. eigenvalues -- 1.51238 1.67727 1.75101 1.77934 1.79553 Alpha virt. eigenvalues -- 1.99395 2.00715 2.10633 2.18580 2.31143 Alpha virt. eigenvalues -- 2.48864 2.55328 2.80188 2.91232 3.78849 Alpha virt. eigenvalues -- 3.99028 4.20165 4.25101 4.33702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680020 0.569003 0.347695 0.227020 -0.042555 -0.042790 2 O 0.569003 7.883512 -0.050218 -0.067974 0.001705 0.001594 3 H 0.347695 -0.050218 0.639388 -0.116129 0.009697 0.009558 4 C 0.227020 -0.067974 -0.116129 5.604463 0.190953 0.200661 5 Cl -0.042555 0.001705 0.009697 0.190953 16.947719 -0.062281 6 Cl -0.042790 0.001594 0.009558 0.200661 -0.062281 16.912014 7 H -0.029864 0.007407 0.005415 0.338414 -0.041327 -0.040595 7 1 C -0.029864 2 O 0.007407 3 H 0.005415 4 C 0.338414 5 Cl -0.041327 6 Cl -0.040595 7 H 0.502105 Mulliken atomic charges: 1 1 C 0.291471 2 O -0.345029 3 H 0.154593 4 C -0.377407 5 Cl -0.003912 6 Cl 0.021840 7 H 0.258444 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446064 2 O -0.345029 3 H 0.000000 4 C -0.118963 5 Cl -0.003912 6 Cl 0.021840 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.676625 2 O -0.559941 3 H -0.025152 4 C 0.596956 5 Cl -0.348783 6 Cl -0.318209 7 H -0.021495 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.651473 2 O -0.559941 3 H 0.000000 4 C 0.575460 5 Cl -0.348783 6 Cl -0.318209 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 695.5185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5608 Y= -0.2338 Z= 0.1615 Tot= 0.6287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6868 YY= -42.7718 ZZ= -39.8786 XY= -0.1431 XZ= -1.5753 YZ= -0.0146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9077 YY= 1.0073 ZZ= 3.9004 XY= -0.1431 XZ= -1.5753 YZ= -0.0146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5447 YYY= -1.1997 ZZZ= -1.7861 XYY= 0.8007 XXY= -0.4162 XXZ= 3.6836 XZZ= -2.6807 YZZ= -0.1390 YYZ= 1.3885 XYZ= -0.0162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.1132 YYYY= -360.8053 ZZZZ= -65.0039 XXXY= -0.2909 XXXZ= -2.7254 YYYX= -1.0404 YYYZ= -0.0806 ZZZX= -0.2003 ZZZY= -0.0141 XXYY= -121.3562 XXZZ= -78.5951 YYZZ= -75.8596 XXYZ= -0.0301 YYXZ= 3.6409 ZZXY= -0.0816 N-N= 2.614059984799D+02 E-N=-3.066256145746D+03 KE= 1.068849400932D+03 Exact polarizability: 47.798 -0.039 48.656 2.618 -0.001 32.423 Approx polarizability: 73.257 -0.209 72.742 9.824 -0.037 47.249 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309221 -0.000044556 0.000102198 2 8 -0.000195562 0.000417680 -0.000094998 3 1 -0.000023881 -0.000163550 -0.000082733 4 6 -0.000232212 -0.002606829 0.000157587 5 17 0.000563151 0.001257446 0.000226675 6 17 -0.000438127 0.000987421 -0.000175957 7 1 0.000017411 0.000152388 -0.000132772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606829 RMS 0.000704645 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. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 261.4059984799 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 261.4059984799 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. SCF Done: E(RB+HF-LYP) = -1073.00662008 A.U. after 9 cycles Convg = 0.9565D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 87 NOA= 28 NOB= 28 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57801-101.57352 -19.19128 -10.33184 -10.31888 Alpha occ. eigenvalues -- -9.49469 -9.49003 -7.25895 -7.25445 -7.24872 Alpha occ. eigenvalues -- -7.24837 -7.24400 -7.24362 -1.08866 -0.92621 Alpha occ. eigenvalues -- -0.84711 -0.72179 -0.62196 -0.51155 -0.49702 Alpha occ. eigenvalues -- -0.48103 -0.45822 -0.41228 -0.35823 -0.34591 Alpha occ. eigenvalues -- -0.33453 -0.32799 -0.28987 Alpha virt. eigenvalues -- -0.07190 -0.03074 0.03485 0.09224 0.11380 Alpha virt. eigenvalues -- 0.19034 0.23047 0.32902 0.36531 0.40904 Alpha virt. eigenvalues -- 0.41219 0.41668 0.44153 0.45389 0.50083 Alpha virt. eigenvalues -- 0.51724 0.54560 0.57275 0.61628 0.63214 Alpha virt. eigenvalues -- 0.65675 0.74534 0.79754 0.80089 0.81579 Alpha virt. eigenvalues -- 0.83674 0.84551 0.85408 0.86469 0.91083 Alpha virt. eigenvalues -- 0.92940 0.98404 1.02799 1.05738 1.06392 Alpha virt. eigenvalues -- 1.09844 1.23019 1.31673 1.40694 1.49547 Alpha virt. eigenvalues -- 1.51238 1.67727 1.75101 1.77934 1.79553 Alpha virt. eigenvalues -- 1.99395 2.00714 2.10633 2.18580 2.31143 Alpha virt. eigenvalues -- 2.48864 2.55328 2.80188 2.91232 3.78849 Alpha virt. eigenvalues -- 3.99028 4.20165 4.25101 4.33702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680020 0.569002 0.347695 0.227020 -0.042790 -0.042555 2 O 0.569002 7.883513 -0.050218 -0.067974 0.001593 0.001706 3 H 0.347695 -0.050218 0.639388 -0.116129 0.009557 0.009698 4 C 0.227020 -0.067974 -0.116129 5.604463 0.200659 0.190955 5 Cl -0.042790 0.001593 0.009557 0.200659 16.912033 -0.062281 6 Cl -0.042555 0.001706 0.009698 0.190955 -0.062281 16.947697 7 H -0.029864 0.007407 0.005415 0.338414 -0.040594 -0.041328 7 1 C -0.029864 2 O 0.007407 3 H 0.005415 4 C 0.338414 5 Cl -0.040594 6 Cl -0.041328 7 H 0.502105 Mulliken atomic charges: 1 1 C 0.291471 2 O -0.345030 3 H 0.154593 4 C -0.377408 5 Cl 0.021822 6 Cl -0.003892 7 H 0.258444 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446064 2 O -0.345030 3 H 0.000000 4 C -0.118964 5 Cl 0.021822 6 Cl -0.003892 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.676626 2 O -0.559943 3 H -0.025152 4 C 0.596953 5 Cl -0.318225 6 Cl -0.348764 7 H -0.021495 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.651474 2 O -0.559943 3 H 0.000000 4 C 0.575457 5 Cl -0.318225 6 Cl -0.348764 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 695.5185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5608 Y= 0.2336 Z= 0.1615 Tot= 0.6286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6868 YY= -42.7717 ZZ= -39.8786 XY= 0.1424 XZ= -1.5753 YZ= 0.0145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9078 YY= 1.0073 ZZ= 3.9004 XY= 0.1424 XZ= -1.5753 YZ= 0.0145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5447 YYY= 1.1994 ZZZ= -1.7861 XYY= 0.8007 XXY= 0.4172 XXZ= 3.6836 XZZ= -2.6807 YZZ= 0.1385 YYZ= 1.3885 XYZ= 0.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.1136 YYYY= -360.8047 ZZZZ= -65.0039 XXXY= 0.2835 XXXZ= -2.7254 YYYX= 1.0416 YYYZ= 0.0817 ZZZX= -0.2003 ZZZY= 0.0142 XXYY= -121.3564 XXZZ= -78.5951 YYZZ= -75.8595 XXYZ= 0.0290 YYXZ= 3.6409 ZZXY= 0.0819 N-N= 2.614059984799D+02 E-N=-3.066256145204D+03 KE= 1.068849400730D+03 Exact polarizability: 47.798 0.039 48.656 2.618 0.001 32.423 Approx polarizability: 73.257 0.210 72.742 9.824 0.038 47.249 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309470 0.000044262 0.000102169 2 8 -0.000195718 -0.000417961 -0.000095029 3 1 -0.000023894 0.000163013 -0.000082729 4 6 -0.000232444 0.002620035 0.000157627 5 17 -0.000440763 -0.000993165 -0.000177730 6 17 0.000565927 -0.001262931 0.000228461 7 1 0.000017422 -0.000153255 -0.000132769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620035 RMS 0.000708075 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. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 261.4059984799 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 261.4059984799 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. SCF Done: E(RB+HF-LYP) = -1073.00647112 A.U. after 9 cycles Convg = 0.3733D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 87 NOA= 28 NOB= 28 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 42.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57571-101.57571 -19.19191 -10.33136 -10.31978 Alpha occ. eigenvalues -- -9.49232 -9.49231 -7.25666 -7.25664 -7.24633 Alpha occ. eigenvalues -- -7.24632 -7.24596 -7.24596 -1.08921 -0.92602 Alpha occ. eigenvalues -- -0.84708 -0.72193 -0.62239 -0.51191 -0.49675 Alpha occ. eigenvalues -- -0.48111 -0.45831 -0.41273 -0.35809 -0.34542 Alpha occ. eigenvalues -- -0.33489 -0.32825 -0.29046 Alpha virt. eigenvalues -- -0.07243 -0.03061 0.03469 0.09468 0.11127 Alpha virt. eigenvalues -- 0.18953 0.22976 0.32870 0.36542 0.40915 Alpha virt. eigenvalues -- 0.41243 0.41572 0.44164 0.45374 0.50043 Alpha virt. eigenvalues -- 0.51766 0.54579 0.57219 0.61672 0.63098 Alpha virt. eigenvalues -- 0.65640 0.74515 0.79745 0.80112 0.81510 Alpha virt. eigenvalues -- 0.83625 0.84561 0.85419 0.86498 0.91132 Alpha virt. eigenvalues -- 0.92945 0.98411 1.02774 1.05730 1.06396 Alpha virt. eigenvalues -- 1.09844 1.22983 1.31722 1.40676 1.49485 Alpha virt. eigenvalues -- 1.51179 1.67711 1.75066 1.77922 1.79558 Alpha virt. eigenvalues -- 1.99408 2.00681 2.10665 2.18580 2.31099 Alpha virt. eigenvalues -- 2.48839 2.55277 2.80130 2.91216 3.78820 Alpha virt. eigenvalues -- 3.99016 4.20122 4.25098 4.33716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.679555 0.569794 0.344132 0.229725 -0.042645 -0.042645 2 O 0.569794 7.879500 -0.050860 -0.067795 0.001654 0.001654 3 H 0.344132 -0.050860 0.653949 -0.117929 0.009955 0.009956 4 C 0.229725 -0.067795 -0.117929 5.601812 0.195256 0.195258 5 Cl -0.042645 0.001654 0.009955 0.195256 16.931489 -0.062282 6 Cl -0.042645 0.001654 0.009956 0.195258 -0.062282 16.931469 7 H -0.029608 0.007125 0.005393 0.340149 -0.040309 -0.040310 7 1 C -0.029608 2 O 0.007125 3 H 0.005393 4 C 0.340149 5 Cl -0.040309 6 Cl -0.040310 7 H 0.490891 Mulliken atomic charges: 1 1 C 0.291692 2 O -0.341072 3 H 0.145404 4 C -0.376476 5 Cl 0.006881 6 Cl 0.006900 7 H 0.266670 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.437096 2 O -0.341072 3 H 0.000000 4 C -0.109806 5 Cl 0.006881 6 Cl 0.006900 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.678601 2 O -0.556687 3 H -0.033134 4 C 0.595626 5 Cl -0.335163 6 Cl -0.335145 7 H -0.014098 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.645467 2 O -0.556687 3 H 0.000000 4 C 0.581528 5 Cl -0.335163 6 Cl -0.335145 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 695.5324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5482 Y= -0.0001 Z= 0.0057 Tot= 0.5482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6556 YY= -42.8026 ZZ= -39.8976 XY= -0.0003 XZ= -1.5249 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8703 YY= 0.9827 ZZ= 3.8876 XY= -0.0003 XZ= -1.5249 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.3790 YYY= -0.0001 ZZZ= -2.2198 XYY= 0.7719 XXY= 0.0005 XXZ= 3.4268 XZZ= -2.6149 YZZ= -0.0002 YYZ= 1.2059 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.6710 YYYY= -360.9930 ZZZZ= -65.1225 XXXY= -0.0037 XXXZ= -2.4485 YYYX= 0.0006 YYYZ= 0.0005 ZZZX= 0.0373 ZZZY= 0.0000 XXYY= -121.3993 XXZZ= -78.6929 YYZZ= -75.8929 XXYZ= -0.0006 YYXZ= 3.5568 ZZXY= 0.0001 N-N= 2.614059984799D+02 E-N=-3.066249782324D+03 KE= 1.068848635049D+03 Exact polarizability: 47.826 0.000 48.650 2.603 0.000 32.456 Approx polarizability: 73.343 0.000 72.712 9.857 0.001 47.329 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181125 -0.000000161 -0.001342759 2 8 0.000032765 -0.000000128 0.000823849 3 1 0.000031088 -0.000000262 0.000240381 4 6 -0.000483589 0.000006602 -0.000013210 5 17 0.000056831 0.000133789 0.000236036 6 17 0.000059541 -0.000139410 0.000237794 7 1 0.000122240 -0.000000429 -0.000182090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342759 RMS 0.000378776 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. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 261.4059984799 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 261.4059984799 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. SCF Done: E(RB+HF-LYP) = -1073.00671123 A.U. after 9 cycles Convg = 0.3703D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 87 NOA= 28 NOB= 28 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 42.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57581-101.57581 -19.19066 -10.33233 -10.31798 Alpha occ. eigenvalues -- -9.49240 -9.49238 -7.25675 -7.25673 -7.24639 Alpha occ. eigenvalues -- -7.24638 -7.24602 -7.24602 -1.08811 -0.92631 Alpha occ. eigenvalues -- -0.84720 -0.72169 -0.62155 -0.51112 -0.49725 Alpha occ. eigenvalues -- -0.48101 -0.45811 -0.41186 -0.35793 -0.34543 Alpha occ. eigenvalues -- -0.33502 -0.32830 -0.28933 Alpha virt. eigenvalues -- -0.07135 -0.03081 0.03494 0.08920 0.11683 Alpha virt. eigenvalues -- 0.19121 0.23121 0.32963 0.36550 0.40998 Alpha virt. eigenvalues -- 0.41267 0.41633 0.44110 0.45347 0.50113 Alpha virt. eigenvalues -- 0.51684 0.54543 0.57320 0.61587 0.63329 Alpha virt. eigenvalues -- 0.65710 0.74554 0.79767 0.80035 0.81664 Alpha virt. eigenvalues -- 0.83752 0.84559 0.85419 0.86392 0.91032 Alpha virt. eigenvalues -- 0.92932 0.98398 1.02826 1.05747 1.06384 Alpha virt. eigenvalues -- 1.09836 1.23052 1.31624 1.40710 1.49608 Alpha virt. eigenvalues -- 1.51296 1.67742 1.75135 1.77946 1.79547 Alpha virt. eigenvalues -- 1.99382 2.00746 2.10600 2.18578 2.31187 Alpha virt. eigenvalues -- 2.48888 2.55379 2.80245 2.91247 3.78877 Alpha virt. eigenvalues -- 3.99041 4.20220 4.25097 4.33682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680474 0.568309 0.350997 0.224399 -0.042701 -0.042702 2 O 0.568309 7.887438 -0.049582 -0.068186 0.001644 0.001644 3 H 0.350997 -0.049582 0.625216 -0.114358 0.009307 0.009308 4 C 0.224399 -0.068186 -0.114358 5.606734 0.196565 0.196567 5 Cl -0.042701 0.001644 0.009307 0.196565 16.928034 -0.062254 6 Cl -0.042702 0.001644 0.009308 0.196567 -0.062254 16.928013 7 H -0.030096 0.007695 0.005436 0.336471 -0.041606 -0.041606 7 1 C -0.030096 2 O 0.007695 3 H 0.005436 4 C 0.336471 5 Cl -0.041606 6 Cl -0.041606 7 H 0.513587 Mulliken atomic charges: 1 1 C 0.291320 2 O -0.348962 3 H 0.163675 4 C -0.378192 5 Cl 0.011010 6 Cl 0.011029 7 H 0.250119 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454996 2 O -0.348962 3 H 0.000000 4 C -0.128073 5 Cl 0.011010 6 Cl 0.011029 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.674581 2 O -0.563099 3 H -0.017269 4 C 0.598111 5 Cl -0.331662 6 Cl -0.331644 7 H -0.029019 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.657313 2 O -0.563099 3 H 0.000000 4 C 0.569092 5 Cl -0.331662 6 Cl -0.331644 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 695.5043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5733 Y= -0.0001 Z= 0.3172 Tot= 0.6552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7172 YY= -42.7394 ZZ= -39.8616 XY= -0.0003 XZ= -1.6252 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9445 YY= 1.0333 ZZ= 3.9111 XY= -0.0003 XZ= -1.6252 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7089 YYY= -0.0001 ZZZ= -1.3534 XYY= 0.8319 XXY= 0.0005 XXZ= 3.9398 XZZ= -2.7449 YZZ= -0.0002 YYZ= 1.5716 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.5490 YYYY= -360.5985 ZZZZ= -64.8990 XXXY= -0.0037 XXXZ= -3.0005 YYYX= 0.0006 YYYZ= 0.0006 ZZZX= -0.4347 ZZZY= 0.0000 XXYY= -121.3079 XXZZ= -78.4997 YYZZ= -75.8260 XXYZ= -0.0006 YYXZ= 3.7262 ZZXY= 0.0001 N-N= 2.614059984799D+02 E-N=-3.066262495718D+03 KE= 1.068850210938D+03 Exact polarizability: 47.765 0.000 48.652 2.633 0.000 32.394 Approx polarizability: 73.160 0.000 72.746 9.791 0.001 47.176 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420612 -0.000000134 0.001520286 2 8 -0.000416672 -0.000000151 -0.001015499 3 1 -0.000076376 -0.000000274 -0.000374034 4 6 0.000046283 0.000006613 0.000349047 5 17 0.000059585 0.000078415 -0.000186333 6 17 0.000062287 -0.000084032 -0.000184531 7 1 -0.000095721 -0.000000438 -0.000108935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520286 RMS 0.000440413 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 3.4011703253D-04 Isotropic polarizability= 42.96 Bohr**3. 1 2 3 1 0.477987D+02 2 0.324784D-04 0.486522D+02 3 0.261820D+01 0.159228D-03 0.324231D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.9284429669D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 2.7754821752D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1896171474D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.321327D+02 K= 2 block: 1 2 1 -0.253055D-02 2 -0.207517D+02 0.442674D-02 K= 3 block: 1 2 3 1 0.161117D+02 2 0.167650D-02 -0.453237D+00 3 -0.780433D+01 -0.147990D-03 0.166366D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.1134 -0.0053 -0.0052 -0.0037 6.8256 15.3134 Low frequencies --- 80.3637 252.5379 275.4243 Diagonal vibrational polarizability: 6.4157412 41.9907231 5.2524549 Diagonal vibrational hyperpolarizability: -23.9997116 0.0133494 -3.7196395 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 -- 80.3402 252.5378 275.4221 Red. masses -- 8.1000 16.5855 2.5743 Frc consts -- 0.0308 0.6232 0.1151 IR Inten -- 7.7251 2.4326 3.4436 Raman Activ -- 2.4981 5.1543 3.0725 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.00 0.38 0.00 -0.01 0.00 0.28 0.00 2 8 0.00 0.52 0.00 0.36 0.00 0.03 0.00 0.00 0.00 3 1 0.00 -0.75 0.00 0.44 0.00 -0.02 0.00 0.94 0.00 4 6 0.00 -0.17 0.00 0.28 0.00 -0.03 0.00 -0.07 0.00 5 17 -0.18 -0.05 -0.02 -0.21 0.35 0.00 -0.08 -0.05 0.03 6 17 0.18 -0.05 0.02 -0.21 -0.35 0.00 0.08 -0.05 -0.03 7 1 0.00 -0.19 0.00 0.35 0.00 -0.04 0.00 -0.10 0.00 4 5 6 A A A Frequencies -- 323.4319 432.9347 701.5367 Red. masses -- 5.4602 12.4449 7.5828 Frc consts -- 0.3365 1.3743 2.1988 IR Inten -- 25.3366 4.8238 139.7929 Raman Activ -- 1.0910 7.7557 8.6034 Depolar (P) -- 0.3849 0.1501 0.7500 Depolar (U) -- 0.5558 0.2610 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 -0.23 0.26 0.00 0.25 0.00 0.10 0.00 2 8 -0.02 0.00 0.20 0.51 0.00 -0.19 0.00 -0.02 0.00 3 1 0.59 0.00 -0.27 0.01 0.00 0.28 0.00 -0.53 0.00 4 6 0.08 0.00 -0.38 -0.06 0.00 0.16 0.00 0.67 0.00 5 17 -0.05 -0.10 0.07 -0.15 -0.23 -0.04 -0.08 -0.13 -0.04 6 17 -0.05 0.10 0.07 -0.15 0.23 -0.04 0.08 -0.13 0.04 7 1 0.28 0.00 -0.42 -0.51 0.00 0.23 0.00 0.47 0.00 7 8 9 A A A Frequencies -- 775.4233 1016.5541 1057.9363 Red. masses -- 5.2198 1.7659 5.7852 Frc consts -- 1.8492 1.0751 3.8149 IR Inten -- 26.1181 16.8959 27.7268 Raman Activ -- 10.7456 2.3321 4.1645 Depolar (P) -- 0.1464 0.7500 0.6689 Depolar (U) -- 0.2554 0.8571 0.8016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.12 0.00 0.24 0.00 -0.24 0.00 0.38 2 8 -0.12 0.00 0.06 0.00 -0.06 0.00 0.01 0.00 -0.06 3 1 -0.08 0.00 -0.11 0.00 -0.95 0.00 -0.45 0.00 0.42 4 6 0.44 0.00 0.31 0.00 -0.09 0.00 0.32 0.00 -0.34 5 17 -0.05 -0.06 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.01 6 17 -0.05 0.06 -0.05 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 0.76 0.00 0.27 0.00 -0.17 0.00 0.26 0.00 -0.35 10 11 12 A A A Frequencies -- 1230.7702 1264.5975 1417.4321 Red. masses -- 1.2215 1.0828 1.1709 Frc consts -- 1.0902 1.0203 1.3860 IR Inten -- 10.1272 28.3175 4.1157 Raman Activ -- 2.6064 9.0963 6.0855 Depolar (P) -- 0.7498 0.7500 0.6770 Depolar (U) -- 0.8570 0.8571 0.8074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.00 -0.02 0.00 -0.05 0.00 0.06 2 8 0.03 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.06 3 1 0.20 0.00 0.03 0.00 0.04 0.00 0.98 0.00 -0.02 4 6 -0.12 0.00 0.02 0.00 0.07 0.00 0.04 0.00 0.02 5 17 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 17 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.96 0.00 -0.14 0.00 -1.00 0.00 -0.18 0.00 0.06 13 14 15 A A A Frequencies -- 1844.4906 2992.5314 3189.8158 Red. masses -- 9.7556 1.0893 1.0887 Frc consts -- 19.5550 5.7474 6.5264 IR Inten -- 153.4925 48.0274 0.7349 Raman Activ -- 22.4580 91.3271 67.6566 Depolar (P) -- 0.3207 0.3158 0.2527 Depolar (U) -- 0.4856 0.4800 0.4035 Atom AN X Y Z X Y Z X Y Z 1 6 0.62 0.00 0.29 -0.01 0.00 -0.09 0.00 0.00 0.00 2 8 -0.43 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.30 0.00 0.39 0.08 0.00 0.99 0.00 0.00 0.02 4 6 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.08 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.22 0.00 -0.05 -0.01 0.00 -0.02 0.15 0.00 0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 17 and mass 34.96885 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 111.94827 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 585.61423 639.634191164.28829 X 0.99995 0.00002 -0.00980 Y -0.00002 1.00000 0.00000 Z 0.00980 0.00000 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14790 0.13541 0.07439 Rotational constants (GHZ): 3.08179 2.82152 1.55008 Zero-point vibrational energy 100819.8 (Joules/Mol) 24.09651 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.59 363.35 396.27 465.35 622.90 (Kelvin) 1009.35 1115.66 1462.59 1522.13 1770.80 1819.47 2039.37 2653.81 4305.58 4589.43 Zero-point correction= 0.038400 (Hartree/Particle) Thermal correction to Energy= 0.043908 Thermal correction to Enthalpy= 0.044853 Thermal correction to Gibbs Free Energy= 0.007933 Sum of electronic and zero-point Energies= -1072.968133 Sum of electronic and thermal Energies= -1072.962625 Sum of electronic and thermal Enthalpies= -1072.961681 Sum of electronic and thermal Free Energies= -1072.998600 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 27.553 17.098 77.704 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.054 Rotational 0.889 2.981 27.569 Vibrational 25.775 11.136 10.081 Vibration 1 0.600 1.963 3.883 Vibration 2 0.664 1.759 1.713 Vibration 3 0.677 1.719 1.562 Vibration 4 0.708 1.629 1.293 Vibration 5 0.794 1.398 0.849 Q Log10(Q) Ln(Q) Total Bot 0.224464D-03 -3.648853 -8.401794 Total V=0 0.103274D+15 14.013992 32.268409 Vib (Bot) 0.203947D-16 -16.690482 -38.431255 Vib (Bot) 1 0.256326D+01 0.408793 0.941280 Vib (Bot) 2 0.771908D+00 -0.112434 -0.258889 Vib (Bot) 3 0.699737D+00 -0.155065 -0.357050 Vib (Bot) 4 0.580015D+00 -0.236561 -0.544701 Vib (Bot) 5 0.401537D+00 -0.396275 -0.912457 Vib (V=0) 0.938345D+01 0.972363 2.238948 Vib (V=0) 1 0.311157D+01 0.492980 1.135128 Vib (V=0) 2 0.141970D+01 0.152196 0.350443 Vib (V=0) 3 0.136002D+01 0.133545 0.307498 Vib (V=0) 4 0.126578D+01 0.102358 0.235688 Vib (V=0) 5 0.114127D+01 0.057390 0.132145 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.465566D+08 7.667981 17.656179 Rotational 0.236400D+06 5.373648 12.373282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058823 0.000000036 -0.000317472 2 8 0.000010807 -0.000000277 0.000215260 3 1 -0.000061718 -0.000000336 0.000061201 4 6 0.000248290 0.000006638 0.000120247 5 17 -0.000007909 0.000106156 -0.000062072 6 17 -0.000007541 -0.000111698 -0.000065443 7 1 -0.000123106 -0.000000520 0.000048278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317472 RMS 0.000116270 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000059( 1) 0.000000( 8) -0.000317( 15) 2 O 0.000011( 2) 0.000000( 9) 0.000215( 16) 3 H -0.000062( 3) 0.000000( 10) 0.000061( 17) 4 C 0.000248( 4) 0.000007( 11) 0.000120( 18) 5 Cl -0.000008( 5) 0.000106( 12) -0.000062( 19) 6 Cl -0.000008( 6) -0.000112( 13) -0.000065( 20) 7 H -0.000123( 7) -0.000001( 14) 0.000048( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000317472 RMS 0.000116270 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. Eigenvalues --- 0.00197 0.01868 0.02028 0.05616 0.06048 Eigenvalues --- 0.08723 0.13973 0.17788 0.24717 0.24746 Eigenvalues --- 0.33287 0.42235 0.69070 0.89140 1.78445 Angle between quadratic step and forces= 46.90 degrees. Linear search not attempted -- first point. TrRot= 0.000057 -0.000003 0.000004 0.000001 0.000016 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.87427 -0.00006 0.00000 -0.00014 -0.00006 1.87421 Y1 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Z1 1.91739 -0.00032 0.00000 -0.00020 -0.00023 1.91716 X2 1.90104 0.00001 0.00000 0.00015 0.00027 1.90131 Y2 -0.00214 0.00000 0.00000 -0.00003 -0.00003 -0.00217 Z2 4.19292 0.00022 0.00000 0.00008 0.00006 4.19297 X3 3.60101 -0.00006 0.00000 -0.00027 -0.00020 3.60080 Y3 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 Z3 0.73590 0.00006 0.00000 0.00014 0.00008 0.73598 X4 -0.59831 0.00025 0.00000 0.00030 0.00036 -0.59795 Y4 -0.00059 0.00001 0.00000 0.00004 0.00003 -0.00055 Z4 0.42115 0.00012 0.00000 0.00031 0.00032 0.42147 X5 -0.71434 -0.00001 0.00000 -0.00001 0.00002 -0.71432 Y5 2.81811 0.00011 0.00000 0.00051 0.00051 2.81861 Z5 -1.46855 -0.00006 0.00000 -0.00006 -0.00005 -1.46859 X6 -0.71199 -0.00001 0.00000 0.00001 0.00005 -0.71194 Y6 -2.81662 -0.00011 0.00000 -0.00052 -0.00052 -2.81715 Z6 -1.47254 -0.00007 0.00000 -0.00004 -0.00003 -1.47256 X7 -2.21743 -0.00012 0.00000 -0.00052 -0.00044 -2.21787 Y7 -0.00214 0.00000 0.00000 0.00002 0.00001 -0.00213 Z7 1.68793 0.00005 0.00000 -0.00020 -0.00016 1.68777 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.986666D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2Cl2O1|PCUSER|12-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Dichloroacetaldehyde||0,1|C,0. 9918204535,-0.0003014245,1.0146381765|O,1.0059845437,-0.0011314915,2.2 187964826|H,1.9055706252,0.0005294018,0.3894211559|C,-0.3166126023,-0. 0003096937,0.2228619217|Cl,-0.3780103635,1.4912771937,-0.7771206589|Cl ,-0.376770706,-1.4904936793,-0.7792326302|H,-1.1734159003,-0.001130503 9,0.8932123094||Version=x86-Win32-G03RevB.04|State=1-A|HF=-1073.006533 3|RMSD=7.156e-009|RMSF=1.163e-004|Dipole=-0.049554,0.0000858,-0.224163 9|DipoleDeriv=0.8969824,0.0001367,0.3198798,0.0002786,0.0235011,-0.000 6311,0.1279042,-0.0007133,1.1092988,-0.4840082,-0.0000284,-0.1140159,- 0.0000109,-0.2210985,0.0004745,-0.1464631,0.000472,-0.9747324,-0.12470 73,-0.0001178,0.0411531,-0.0001575,0.0864193,0.0001048,0.0965924,0.000 1268,-0.0371854,-0.0267985,-0.0005275,-0.0853002,-0.0006165,1.3826877, 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