Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1248. 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; --------------------- Trichloroacetaldehyde --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.36076 0.00003 0.73243 O 1.43561 0.00056 1.92763 H 2.23439 -0.00124 0.05417 C 0.02142 0. -0.05314 Cl 0.04389 1.47539 -1.08938 Cl 0.04293 -1.4767 -1.08757 Cl -1.38167 0.00111 1.02689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360759 0.000028 0.732430 2 8 0 1.435612 0.000565 1.927631 3 1 0 2.234387 -0.001244 0.054168 4 6 0 0.021420 0.000004 -0.053138 5 17 0 0.043890 1.475387 -1.089378 6 17 0 0.042935 -1.476703 -1.087571 7 17 0 -1.381669 0.001113 1.026892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197543 0.000000 3 H 1.106014 2.036642 0.000000 4 C 1.552723 2.433801 2.215567 0.000000 5 Cl 2.688832 3.635153 2.878613 1.803067 0.000000 6 Cl 2.688829 3.635012 2.878022 1.803102 2.952090 7 Cl 2.758192 2.957770 3.744604 1.770629 2.946914 6 7 6 Cl 0.000000 7 Cl 2.946929 0.000000 Stoichiometry C2HCl3O Framework group C1[X(C2HCl3O)] 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 -0.858201 0.000315 -1.285150 2 8 0 -2.055113 0.000278 -1.246296 3 1 0 -0.265863 0.001329 -2.219175 4 6 0 0.050867 -0.000026 -0.026364 5 17 0 1.079688 -1.475839 -0.147006 6 17 0 1.079211 1.476251 -0.145919 7 17 0 -0.891206 -0.000723 1.472844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8100563 1.6163815 1.4943097 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.621765016569 0.000594777015 -2.428582177499 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.621765016569 0.000594777015 -2.428582177499 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.621765016569 0.000594777015 -2.428582177499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.621765016569 0.000594777015 -2.428582177499 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.883601164370 0.000525055058 -2.355158492479 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 -3.883601164370 0.000525055058 -2.355158492479 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 -3.883601164370 0.000525055058 -2.355158492479 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.883601164370 0.000525055058 -2.355158492479 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.502408161221 0.002510914131 -4.193632181238 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 -0.502408161221 0.002510914131 -4.193632181238 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 0.096124494228 -0.000048784732 -0.049820219997 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 0.096124494228 -0.000048784732 -0.049820219997 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 0.096124494228 -0.000048784732 -0.049820219997 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 0.096124494228 -0.000048784732 -0.049820219997 0.8000000000D+00 0.1000000000D+01 Atom Cl5 Shell 15 S 6 bf 48 - 48 2.040314514679 -2.788931217135 -0.277800961801 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 2.040314514679 -2.788931217135 -0.277800961801 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 2.040314514679 -2.788931217135 -0.277800961801 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 2.040314514679 -2.788931217135 -0.277800961801 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 19 D 1 bf 61 - 66 2.040314514679 -2.788931217135 -0.277800961801 0.7500000000D+00 0.1000000000D+01 Atom Cl6 Shell 20 S 6 bf 67 - 67 2.039412737429 2.789710438124 -0.275746743830 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 2.039412737429 2.789710438124 -0.275746743830 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 2.039412737429 2.789710438124 -0.275746743830 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 2.039412737429 2.789710438124 -0.275746743830 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl6 Shell 24 D 1 bf 80 - 85 2.039412737429 2.789710438124 -0.275746743830 0.7500000000D+00 0.1000000000D+01 Atom Cl7 Shell 25 S 6 bf 86 - 86 -1.684135451507 -0.001366709712 2.783272088340 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 Cl7 Shell 26 SP 6 bf 87 - 90 -1.684135451507 -0.001366709712 2.783272088340 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 Cl7 Shell 27 SP 3 bf 91 - 94 -1.684135451507 -0.001366709712 2.783272088340 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 Cl7 Shell 28 SP 1 bf 95 - 98 -1.684135451507 -0.001366709712 2.783272088340 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl7 Shell 29 D 1 bf 99 - 104 -1.684135451507 -0.001366709712 2.783272088340 0.7500000000D+00 0.1000000000D+01 There are 104 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. 104 basis functions, 244 primitive gaussians, 104 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 428.5486383601 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 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) (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) (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) = -1532.58671148 A.U. after 14 cycles Convg = 0.8070D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 104 NOA= 36 NOB= 36 NVA= 68 NVB= 68 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. 21 vectors were produced by pass 5. 8 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 137 with in-core refinement. Isotropic polarizability for W= 0.000000 53.38 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58682-101.58682-101.58166 -19.20178 -10.39085 Alpha occ. eigenvalues -- -10.33044 -9.50347 -9.50346 -9.49825 -7.26809 Alpha occ. eigenvalues -- -7.26807 -7.26314 -7.25724 -7.25723 -7.25700 Alpha occ. eigenvalues -- -7.25700 -7.25188 -7.25166 -1.10153 -0.96151 Alpha occ. eigenvalues -- -0.85877 -0.85782 -0.72068 -0.60401 -0.53173 Alpha occ. eigenvalues -- -0.50370 -0.49982 -0.46827 -0.42640 -0.37143 Alpha occ. eigenvalues -- -0.36883 -0.35908 -0.34156 -0.33720 -0.32442 Alpha occ. eigenvalues -- -0.30203 Alpha virt. eigenvalues -- -0.07978 -0.05779 -0.00777 0.01081 0.10249 Alpha virt. eigenvalues -- 0.17184 0.21798 0.28498 0.33997 0.35950 Alpha virt. eigenvalues -- 0.39239 0.39421 0.40336 0.41580 0.44560 Alpha virt. eigenvalues -- 0.45726 0.48416 0.48824 0.49585 0.50463 Alpha virt. eigenvalues -- 0.55442 0.58030 0.59318 0.62176 0.66220 Alpha virt. eigenvalues -- 0.71823 0.78523 0.80724 0.82026 0.83039 Alpha virt. eigenvalues -- 0.83471 0.84341 0.84739 0.84958 0.87029 Alpha virt. eigenvalues -- 0.89475 0.94732 0.96324 1.01711 1.04962 Alpha virt. eigenvalues -- 1.05287 1.06040 1.11332 1.17158 1.23656 Alpha virt. eigenvalues -- 1.39093 1.44658 1.51254 1.53673 1.65767 Alpha virt. eigenvalues -- 1.73046 1.76561 1.78673 1.99714 2.00170 Alpha virt. eigenvalues -- 2.06347 2.13685 2.30732 2.45764 2.54979 Alpha virt. eigenvalues -- 2.79309 2.91467 3.81249 3.95253 4.17654 Alpha virt. eigenvalues -- 4.24823 4.26437 4.34010 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.58682-101.58682-101.58166 -19.20178 -10.39085 1 1 C 1S 0.00000 0.00000 0.00000 0.00001 0.00145 2 2S 0.00001 0.00002 0.00002 0.00048 -0.00023 3 2PX 0.00000 -0.00001 0.00000 0.00014 0.00002 4 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00001 -0.00002 0.00003 -0.00006 6 3S -0.00005 -0.00019 -0.00012 -0.00315 0.00475 7 3PX 0.00001 0.00003 0.00003 0.00303 0.00110 8 3PY -0.00006 0.00002 0.00000 0.00000 0.00000 9 3PZ 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0.00000 0.00000 0.00000 1.08649 76 4S 0.00000 0.43863 0.00000 0.00000 0.00000 77 4PX 0.00000 0.00000 0.28384 0.00000 0.00000 78 4PY 0.00000 0.00000 0.00000 0.20067 0.00000 79 4PZ -0.01685 0.00000 0.00000 0.00000 0.35314 80 5XX 0.00000 -0.01032 0.00000 0.00000 0.00000 81 5YY 0.00000 -0.00542 0.00000 0.00000 0.00000 82 5ZZ 0.00000 -0.01442 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 -0.00001 -0.00012 -0.00001 -0.00015 92 3PX 0.00000 -0.00014 -0.00029 -0.00031 -0.00042 93 3PY 0.00000 -0.00013 -0.00040 -0.00010 -0.00019 94 3PZ 0.00000 -0.00002 -0.00025 -0.00002 -0.00017 95 4S 0.00003 0.00016 -0.00065 0.00057 -0.00119 96 4PX 0.00009 -0.00130 -0.00196 -0.00227 -0.00361 97 4PY 0.00003 -0.00163 -0.00368 -0.00073 -0.00133 98 4PZ 0.00003 0.00033 -0.00148 0.00088 -0.00109 99 5XX 0.00000 0.00000 0.00000 0.00001 0.00000 100 5YY 0.00000 0.00000 0.00001 0.00000 0.00000 101 5ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 102 5XY 0.00000 0.00000 0.00001 0.00000 0.00002 103 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 77 78 79 80 76 4S 0.27440 77 4PX 0.00000 0.22976 78 4PY 0.00000 0.00000 0.14461 79 4PZ 0.00000 0.00000 0.00000 0.29829 80 5XX -0.00374 0.00000 0.00000 0.00000 0.00182 81 5YY -0.00717 0.00000 0.00000 0.00000 0.00009 82 5ZZ -0.00088 0.00000 0.00000 0.00000 0.00017 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00007 -0.00002 0.00011 0.00000 88 2PX 0.00002 0.00005 0.00006 0.00009 0.00000 89 2PY 0.00003 0.00009 0.00002 0.00003 0.00000 90 2PZ -0.00001 0.00004 -0.00002 0.00003 0.00000 91 3S 0.00019 -0.00102 0.00037 -0.00174 0.00000 92 3PX -0.00067 -0.00180 -0.00221 -0.00384 0.00000 93 3PY -0.00120 -0.00344 -0.00067 -0.00132 0.00000 94 3PZ 0.00036 -0.00170 0.00071 -0.00124 0.00001 95 4S 0.00087 -0.00056 0.00196 -0.00248 -0.00009 96 4PX -0.00077 -0.00260 -0.00371 -0.00718 -0.00003 97 4PY -0.00246 -0.00703 -0.00037 -0.00239 -0.00001 98 4PZ 0.00156 -0.00186 0.00280 -0.00122 -0.00005 99 5XX -0.00006 0.00002 0.00005 -0.00002 0.00000 100 5YY 0.00003 0.00015 -0.00001 0.00007 0.00000 101 5ZZ -0.00001 -0.00035 -0.00003 -0.00014 0.00000 102 5XY -0.00003 0.00003 0.00000 0.00011 0.00000 103 5XZ -0.00005 -0.00003 -0.00003 -0.00005 0.00000 104 5YZ -0.00005 0.00005 0.00000 0.00002 0.00000 81 82 83 84 85 81 5YY 0.00410 82 5ZZ -0.00020 0.00168 83 5XY 0.00000 0.00000 0.00408 84 5XZ 0.00000 0.00000 0.00000 0.00062 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00096 86 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX -0.00001 0.00001 0.00000 0.00001 0.00001 93 3PY -0.00001 0.00000 0.00000 0.00002 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 95 4S 0.00002 0.00002 -0.00005 -0.00004 -0.00004 96 4PX -0.00023 0.00018 -0.00002 0.00002 0.00002 97 4PY -0.00015 0.00008 -0.00004 0.00011 0.00001 98 4PZ -0.00001 0.00001 -0.00007 0.00002 0.00002 99 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 7 Cl 1S 2.16090 87 2S -0.16525 2.39056 88 2PX 0.00000 0.00000 2.11241 89 2PY 0.00000 0.00000 0.00000 2.12954 90 2PZ 0.00000 0.00000 0.00000 0.00000 2.08540 91 3S 0.00057 -0.15396 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 -0.10528 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 -0.11990 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08196 95 4S 0.00230 -0.07279 0.00000 0.00000 0.00000 96 4PX 0.00000 0.00000 -0.01367 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 -0.01676 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00922 99 5XX 0.00006 -0.00413 0.00000 0.00000 0.00000 100 5YY 0.00006 -0.00383 0.00000 0.00000 0.00000 101 5ZZ 0.00006 -0.00473 0.00000 0.00000 0.00000 102 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 1.25282 92 3PX 0.00000 0.97929 93 3PY 0.00000 0.00000 1.09463 94 3PZ 0.00000 0.00000 0.00000 0.79416 95 4S 0.43067 0.00000 0.00000 0.00000 0.28509 96 4PX 0.00000 0.28275 0.00000 0.00000 0.00000 97 4PY 0.00000 0.00000 0.35184 0.00000 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.18223 0.00000 99 5XX -0.01135 0.00000 0.00000 0.00000 -0.00332 100 5YY -0.01435 0.00000 0.00000 0.00000 -0.00080 101 5ZZ -0.00406 0.00000 0.00000 0.00000 -0.00843 102 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PX 0.22351 97 4PY 0.00000 0.29396 98 4PZ 0.00000 0.00000 0.13272 99 5XX 0.00000 0.00000 0.00000 0.00174 100 5YY 0.00000 0.00000 0.00000 0.00019 0.00175 101 5ZZ 0.00000 0.00000 0.00000 0.00002 -0.00027 102 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 101 5ZZ 0.00487 102 5XY 0.00000 0.00056 103 5XZ 0.00000 0.00000 0.00415 104 5YZ 0.00000 0.00000 0.00000 0.00103 Gross orbital populations: 1 1 1 C 1S 1.99204 2 2S 0.73770 3 2PX 0.75372 4 2PY 0.47143 5 2PZ 0.72485 6 3S 0.43936 7 3PX 0.08041 8 3PY 0.27568 9 3PZ 0.18287 10 4XX 0.01708 11 4YY -0.02835 12 4ZZ 0.00065 13 4XY 0.01467 14 4XZ 0.04507 15 4YZ 0.00099 16 2 O 1S 1.99264 17 2S 0.92346 18 2PX 0.94663 19 2PY 0.76874 20 2PZ 1.13927 21 3S 1.00500 22 3PX 0.39648 23 3PY 0.49508 24 3PZ 0.64547 25 4XX 0.00232 26 4YY -0.00584 27 4ZZ -0.01291 28 4XY 0.01205 29 4XZ 0.00781 30 4YZ 0.00003 31 3 H 1S 0.52487 32 2S 0.30285 33 4 C 1S 1.99253 34 2S 0.70325 35 2PX 0.63100 36 2PY 0.56739 37 2PZ 0.67112 38 3S 0.75487 39 3PX 0.34271 40 3PY 0.31821 41 3PZ 0.31300 42 4XX -0.00064 43 4YY 0.00648 44 4ZZ 0.00532 45 4XY 0.01719 46 4XZ 0.01651 47 4YZ 0.01028 48 5 Cl 1S 1.99865 49 2S 1.98807 50 2PX 1.99103 51 2PY 1.98947 52 2PZ 1.99246 53 3S 1.47944 54 3PX 1.20026 55 3PY 1.05553 56 3PZ 1.32729 57 4S 0.51612 58 4PX 0.48442 59 4PY 0.32537 60 4PZ 0.61488 61 5XX -0.01335 62 5YY -0.00037 63 5ZZ -0.02078 64 5XY 0.01222 65 5XZ 0.00168 66 5YZ 0.00254 67 6 Cl 1S 1.99865 68 2S 1.98807 69 2PX 1.99103 70 2PY 1.98946 71 2PZ 1.99246 72 3S 1.47944 73 3PX 1.20037 74 3PY 1.05536 75 3PZ 1.32733 76 4S 0.51613 77 4PX 0.48456 78 4PY 0.32520 79 4PZ 0.61493 80 5XX -0.01336 81 5YY -0.00036 82 5ZZ -0.02078 83 5XY 0.01222 84 5XZ 0.00168 85 5YZ 0.00254 86 7 Cl 1S 1.99865 87 2S 1.98802 88 2PX 1.99124 89 2PY 1.99253 90 2PZ 1.98918 91 3S 1.47928 92 3PX 1.21749 93 3PY 1.33349 94 3PZ 1.03809 95 4S 0.50987 96 4PX 0.47503 97 4PY 0.60580 98 4PZ 0.30539 99 5XX -0.01465 100 5YY -0.02068 101 5ZZ 0.00296 102 5XY 0.00153 103 5XZ 0.01283 104 5YZ 0.00270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.766691 0.583321 0.359106 0.135001 -0.046879 -0.046879 2 O 0.583321 7.844271 -0.045742 -0.080589 0.001435 0.001432 3 H 0.359106 -0.045742 0.610067 -0.117681 0.008015 0.008022 4 C 0.135001 -0.080589 -0.117681 5.820434 0.195114 0.195127 5 Cl -0.046879 0.001435 0.008015 0.195114 16.922450 -0.069494 6 Cl -0.046879 0.001432 0.008022 0.195127 -0.069494 16.922451 7 Cl -0.042183 0.012121 0.005939 0.201798 -0.065704 -0.065703 7 1 C -0.042183 2 O 0.012121 3 H 0.005939 4 C 0.201798 5 Cl -0.065704 6 Cl -0.065703 7 Cl 16.862481 Mulliken atomic charges: 1 1 C 0.291822 2 O -0.316250 3 H 0.172274 4 C -0.349204 5 Cl 0.055063 6 Cl 0.055044 7 Cl 0.091251 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.464096 2 O -0.316250 3 H 0.000000 4 C -0.349204 5 Cl 0.055063 6 Cl 0.055044 7 Cl 0.091251 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.622901 2 O -0.518307 3 H -0.016747 4 C 0.959213 5 Cl -0.367844 6 Cl -0.367848 7 Cl -0.311369 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.606154 2 O -0.518307 3 H 0.000000 4 C 0.959213 5 Cl -0.367844 6 Cl -0.367848 7 Cl -0.311369 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 944.7873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1862 Y= 0.0004 Z= -0.8225 Tot= 1.4435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9251 YY= -53.4922 ZZ= -51.8866 XY= 0.0004 XZ= -2.1357 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1571 YY= 1.2758 ZZ= 2.8813 XY= 0.0004 XZ= -2.1357 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3643 YYY= 0.0026 ZZZ= -1.3588 XYY= 2.2425 XXY= -0.0028 XXZ= 7.6910 XZZ= -1.2227 YZZ= 0.0006 YYZ= -1.0315 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.7696 YYYY= -362.7632 ZZZZ= -317.7020 XXXY= -0.0017 XXXZ= -15.1850 YYYX= 0.0019 YYYZ= 0.0083 ZZZX= -8.3086 ZZZY= -0.0144 XXYY= -125.4979 XXZZ= -135.3199 YYZZ= -121.2946 XXYZ= 0.0050 YYXZ= 0.9089 ZZXY= 0.0045 N-N= 4.285486383601D+02 E-N=-4.492455378941D+03 KE= 1.527046448865D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.58682 136.90696 2 (A)--O -101.58682 136.90717 3 (A)--O -101.58166 136.90705 4 (A)--O -19.20178 29.02875 5 (A)--O -10.39085 15.89457 6 (A)--O -10.33044 15.88305 7 (A)--O -9.50347 21.54711 8 (A)--O -9.50346 21.54723 9 (A)--O -9.49825 21.54720 10 (A)--O -7.26809 20.53126 11 (A)--O -7.26807 20.53338 12 (A)--O -7.26314 20.53084 13 (A)--O -7.25724 20.55280 14 (A)--O -7.25723 20.55413 15 (A)--O -7.25700 20.55349 16 (A)--O -7.25700 20.55320 17 (A)--O -7.25188 20.55375 18 (A)--O -7.25166 20.55372 19 (A)--O -1.10153 2.68936 20 (A)--O -0.96151 2.30434 21 (A)--O -0.85877 3.08306 22 (A)--O -0.85782 3.06367 23 (A)--O -0.72068 2.21523 24 (A)--O -0.60401 2.03890 25 (A)--O -0.53173 1.70098 26 (A)--O -0.50370 1.98345 27 (A)--O -0.49982 2.25387 28 (A)--O -0.46827 2.24153 29 (A)--O -0.42640 1.95652 30 (A)--O -0.37143 2.29085 31 (A)--O -0.36883 2.31245 32 (A)--O -0.35908 2.37414 33 (A)--O -0.34156 2.51122 34 (A)--O -0.33720 2.50573 35 (A)--O -0.32442 2.61747 36 (A)--O -0.30203 2.29482 37 (A)--V -0.07978 2.25224 38 (A)--V -0.05779 2.62769 39 (A)--V -0.00777 2.24077 40 (A)--V 0.01081 2.03986 41 (A)--V 0.10249 1.46887 42 (A)--V 0.17184 1.85935 43 (A)--V 0.21798 1.48179 44 (A)--V 0.28498 2.19749 45 (A)--V 0.33997 2.39702 46 (A)--V 0.35950 2.45247 47 (A)--V 0.39239 2.73143 48 (A)--V 0.39421 2.67961 49 (A)--V 0.40336 2.74980 50 (A)--V 0.41580 2.89384 51 (A)--V 0.44560 2.70107 52 (A)--V 0.45726 2.61737 53 (A)--V 0.48416 2.15295 54 (A)--V 0.48824 2.17084 55 (A)--V 0.49585 2.57339 56 (A)--V 0.50463 2.38359 57 (A)--V 0.55442 2.23904 58 (A)--V 0.58030 2.49477 59 (A)--V 0.59318 2.45338 60 (A)--V 0.62176 2.71374 61 (A)--V 0.66220 2.70462 62 (A)--V 0.71823 2.51317 63 (A)--V 0.78523 2.59833 64 (A)--V 0.80724 2.68654 65 (A)--V 0.82026 2.47215 66 (A)--V 0.83039 2.63702 67 (A)--V 0.83471 2.61220 68 (A)--V 0.84341 2.65021 69 (A)--V 0.84739 2.71395 70 (A)--V 0.84958 2.62426 71 (A)--V 0.87029 2.73829 72 (A)--V 0.89475 2.68896 73 (A)--V 0.94732 2.72394 74 (A)--V 0.96324 3.11392 75 (A)--V 1.01711 2.98569 76 (A)--V 1.04962 2.99581 77 (A)--V 1.05287 2.99147 78 (A)--V 1.06040 3.01202 79 (A)--V 1.11332 3.05948 80 (A)--V 1.17158 2.86892 81 (A)--V 1.23656 3.07078 82 (A)--V 1.39093 2.66810 83 (A)--V 1.44658 2.85161 84 (A)--V 1.51254 2.79225 85 (A)--V 1.53673 2.83893 86 (A)--V 1.65767 3.14036 87 (A)--V 1.73046 3.38455 88 (A)--V 1.76561 2.95931 89 (A)--V 1.78673 3.09877 90 (A)--V 1.99714 3.45095 91 (A)--V 2.00170 3.66161 92 (A)--V 2.06347 3.93072 93 (A)--V 2.13685 3.60321 94 (A)--V 2.30732 4.21004 95 (A)--V 2.45764 4.32221 96 (A)--V 2.54979 3.84279 97 (A)--V 2.79309 4.36727 98 (A)--V 2.91467 5.08649 99 (A)--V 3.81249 10.56129 100 (A)--V 3.95253 11.44231 101 (A)--V 4.17654 12.04104 102 (A)--V 4.24823 14.85057 103 (A)--V 4.26437 14.75389 104 (A)--V 4.34010 12.01202 Total kinetic energy from orbitals= 1.527046448865D+03 Exact polarizability: 57.401 0.002 52.612 -4.875 -0.002 50.117 Approx polarizability: 94.854 0.005 81.258 -10.430 0.000 71.101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079922 -0.000079120 -0.000204102 2 8 0.000040903 0.000027360 0.000194458 3 1 -0.000004197 0.000030196 0.000076648 4 6 -0.000377411 0.000011269 0.000137933 5 17 0.000027737 0.000017187 -0.000024331 6 17 0.000029131 -0.000007631 -0.000014803 7 17 0.000203914 0.000000740 -0.000165802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377411 RMS 0.000126263 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000080( 1) -0.000079( 8) -0.000204( 15) 2 O 0.000041( 2) 0.000027( 9) 0.000194( 16) 3 H -0.000004( 3) 0.000030( 10) 0.000077( 17) 4 C -0.000377( 4) 0.000011( 11) 0.000138( 18) 5 Cl 0.000028( 5) 0.000017( 12) -0.000024( 19) 6 Cl 0.000029( 6) -0.000008( 13) -0.000015( 20) 7 Cl 0.000204( 7) 0.000001( 14) -0.000166( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000377411 RMS 0.000126263 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. 104 basis functions, 244 primitive gaussians, 104 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 428.5486383601 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 428.5486383601 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) = -1532.58593208 A.U. after 10 cycles Convg = 0.3129D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 104 NOA= 36 NOB= 36 NVA= 68 NVB= 68 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 53.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58844-101.58844-101.58067 -19.19943 -10.39115 Alpha occ. eigenvalues -- -10.32829 -9.50514 -9.50513 -9.49719 -7.26971 Alpha occ. eigenvalues -- -7.26969 -7.26213 -7.25893 -7.25892 -7.25870 Alpha occ. eigenvalues -- -7.25870 -7.25080 -7.25058 -1.09886 -0.96206 Alpha occ. eigenvalues -- -0.86048 -0.85759 -0.72032 -0.60320 -0.53121 Alpha occ. eigenvalues -- -0.50459 -0.49788 -0.46666 -0.42424 -0.37308 Alpha occ. eigenvalues -- -0.36951 -0.35975 -0.34290 -0.33656 -0.32497 Alpha occ. eigenvalues -- -0.30015 Alpha virt. eigenvalues -- -0.07848 -0.05902 -0.00728 0.01040 0.10297 Alpha virt. eigenvalues -- 0.17227 0.22030 0.28357 0.33920 0.35850 Alpha virt. eigenvalues -- 0.38992 0.39430 0.40110 0.41603 0.44447 Alpha virt. eigenvalues -- 0.45879 0.48304 0.48629 0.49572 0.50445 Alpha virt. eigenvalues -- 0.55437 0.57961 0.59314 0.62374 0.66333 Alpha virt. eigenvalues -- 0.71885 0.78443 0.80931 0.82181 0.82913 Alpha virt. eigenvalues -- 0.83548 0.84296 0.84656 0.84977 0.86960 Alpha virt. eigenvalues -- 0.89475 0.94751 0.96490 1.01891 1.05114 Alpha virt. eigenvalues -- 1.05291 1.06096 1.11444 1.17064 1.23609 Alpha virt. eigenvalues -- 1.39127 1.44833 1.51494 1.53849 1.65870 Alpha virt. eigenvalues -- 1.73204 1.76795 1.78857 1.99905 2.00199 Alpha virt. eigenvalues -- 2.06384 2.13770 2.30904 2.45889 2.55258 Alpha virt. eigenvalues -- 2.79531 2.91848 3.81598 3.95271 4.17734 Alpha virt. eigenvalues -- 4.24639 4.26438 4.34016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.769961 0.584758 0.358573 0.129445 -0.047330 -0.047331 2 O 0.584758 7.833301 -0.045594 -0.080646 0.001455 0.001452 3 H 0.358573 -0.045594 0.615700 -0.120280 0.008368 0.008374 4 C 0.129445 -0.080646 -0.120280 5.829790 0.192881 0.192897 5 Cl -0.047330 0.001455 0.008368 0.192881 16.933194 -0.069595 6 Cl -0.047331 0.001452 0.008374 0.192897 -0.069595 16.933189 7 Cl -0.041790 0.012162 0.005930 0.204216 -0.065617 -0.065616 7 1 C -0.041790 2 O 0.012162 3 H 0.005930 4 C 0.204216 5 Cl -0.065617 6 Cl -0.065616 7 Cl 16.851441 Mulliken atomic charges: 1 1 C 0.293715 2 O -0.306888 3 H 0.168929 4 C -0.348304 5 Cl 0.046644 6 Cl 0.046630 7 Cl 0.099274 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.462644 2 O -0.306888 3 H 0.000000 4 C -0.348304 5 Cl 0.046644 6 Cl 0.046630 7 Cl 0.099274 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.617942 2 O -0.505296 3 H -0.019223 4 C 0.965719 5 Cl -0.378285 6 Cl -0.378285 7 Cl -0.302572 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.598719 2 O -0.505296 3 H 0.000000 4 C 0.965719 5 Cl -0.378285 6 Cl -0.378285 7 Cl -0.302572 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 944.7892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9104 Y= 0.0004 Z= -0.7990 Tot= 1.2113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8420 YY= -53.6613 ZZ= -51.8031 XY= 0.0004 XZ= -2.0826 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0731 YY= 1.1075 ZZ= 2.9657 XY= 0.0004 XZ= -2.0826 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0739 YYY= 0.0025 ZZZ= -1.1354 XYY= 1.7804 XXY= -0.0027 XXZ= 7.5718 XZZ= -1.6684 YZZ= 0.0005 YYZ= -0.9847 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -464.9392 YYYY= -363.8320 ZZZZ= -317.3189 XXXY= -0.0014 XXXZ= -14.6272 YYYX= 0.0019 YYYZ= 0.0080 ZZZX= -8.2893 ZZZY= -0.0145 XXYY= -126.1007 XXZZ= -134.7202 YYZZ= -121.3529 XXYZ= 0.0046 YYXZ= 0.9606 ZZXY= 0.0046 N-N= 4.285486383601D+02 E-N=-4.492449223740D+03 KE= 1.527046121855D+03 Exact polarizability: 57.415 0.002 52.597 -4.941 -0.002 50.140 Approx polarizability: 94.959 0.005 81.064 -10.607 0.000 71.182 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001797743 0.000078904 -0.000744338 2 8 0.001525617 -0.000027300 0.000193006 3 1 -0.000048210 -0.000029946 -0.000076936 4 6 -0.001727109 -0.000011407 0.001575059 5 17 0.000689847 -0.000512863 -0.000060932 6 17 0.000679887 0.000503151 -0.000061052 7 17 0.000677711 -0.000000539 -0.000824806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797743 RMS 0.000823234 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. 104 basis functions, 244 primitive gaussians, 104 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 428.5486383601 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 428.5486383601 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) = -1532.58769588 A.U. after 10 cycles Convg = 0.3186D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 104 NOA= 36 NOB= 36 NVA= 68 NVB= 68 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 53.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58522-101.58522-101.58267 -19.20414 -10.39054 Alpha occ. eigenvalues -- -10.33258 -9.50181 -9.50180 -9.49932 -7.26648 Alpha occ. eigenvalues -- -7.26646 -7.26417 -7.25556 -7.25556 -7.25532 Alpha occ. eigenvalues -- -7.25531 -7.25298 -7.25275 -1.10422 -0.96099 Alpha occ. eigenvalues -- -0.85804 -0.85708 -0.72104 -0.60486 -0.53227 Alpha occ. eigenvalues -- -0.50288 -0.50187 -0.46973 -0.42854 -0.36984 Alpha occ. eigenvalues -- -0.36825 -0.35858 -0.34026 -0.33771 -0.32372 Alpha occ. eigenvalues -- -0.30383 Alpha virt. eigenvalues -- -0.08113 -0.05660 -0.00822 0.01126 0.10201 Alpha virt. eigenvalues -- 0.17139 0.21565 0.28627 0.34060 0.36029 Alpha virt. eigenvalues -- 0.39401 0.39493 0.40539 0.41606 0.44662 Alpha virt. eigenvalues -- 0.45587 0.48530 0.48960 0.49664 0.50481 Alpha virt. eigenvalues -- 0.55451 0.58097 0.59325 0.61976 0.66105 Alpha virt. eigenvalues -- 0.71763 0.78599 0.80449 0.81884 0.83150 Alpha virt. eigenvalues -- 0.83412 0.84369 0.84845 0.84976 0.87103 Alpha virt. eigenvalues -- 0.89470 0.94718 0.96148 1.01522 1.04806 Alpha virt. eigenvalues -- 1.05287 1.05993 1.11234 1.17252 1.23702 Alpha virt. eigenvalues -- 1.39059 1.44481 1.51015 1.53497 1.65662 Alpha virt. eigenvalues -- 1.72885 1.76327 1.78492 1.99521 2.00138 Alpha virt. eigenvalues -- 2.06312 2.13603 2.30559 2.45639 2.54700 Alpha virt. eigenvalues -- 2.79088 2.91086 3.80898 3.95234 4.17572 Alpha virt. eigenvalues -- 4.25006 4.26437 4.34005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763707 0.581758 0.359617 0.140441 -0.046415 -0.046415 2 O 0.581758 7.855338 -0.045885 -0.080520 0.001416 0.001413 3 H 0.359617 -0.045885 0.604490 -0.115129 0.007672 0.007678 4 C 0.140441 -0.080520 -0.115129 5.811654 0.197186 0.197198 5 Cl -0.046415 0.001416 0.007672 0.197186 16.911825 -0.069380 6 Cl -0.046415 0.001413 0.007678 0.197198 -0.069380 16.911832 7 Cl -0.042580 0.012077 0.005948 0.199293 -0.065802 -0.065801 7 1 C -0.042580 2 O 0.012077 3 H 0.005948 4 C 0.199293 5 Cl -0.065802 6 Cl -0.065801 7 Cl 16.873611 Mulliken atomic charges: 1 1 C 0.289886 2 O -0.325596 3 H 0.175608 4 C -0.350123 5 Cl 0.063497 6 Cl 0.063475 7 Cl 0.083254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.465494 2 O -0.325596 3 H 0.000000 4 C -0.350123 5 Cl 0.063497 6 Cl 0.063475 7 Cl 0.083254 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.627942 2 O -0.531436 3 H -0.014275 4 C 0.953103 5 Cl -0.357511 6 Cl -0.357521 7 Cl -0.320303 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.613668 2 O -0.531436 3 H 0.000000 4 C 0.953103 5 Cl -0.357511 6 Cl -0.357521 7 Cl -0.320303 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 944.7866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4619 Y= 0.0004 Z= -0.8458 Tot= 1.6889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0089 YY= -53.3235 ZZ= -51.9705 XY= 0.0003 XZ= -2.1887 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2413 YY= 1.4442 ZZ= 2.7971 XY= 0.0003 XZ= -2.1887 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6541 YYY= 0.0027 ZZZ= -1.5814 XYY= 2.7037 XXY= -0.0029 XXZ= 7.8103 XZZ= -0.7768 YZZ= 0.0007 YYZ= -1.0778 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.6086 YYYY= -361.7004 ZZZZ= -318.0900 XXXY= -0.0019 XXXZ= -15.7420 YYYX= 0.0018 YYYZ= 0.0087 ZZZX= -8.3261 ZZZY= -0.0142 XXYY= -124.8990 XXZZ= -135.9212 YYZZ= -121.2371 XXYZ= 0.0054 YYXZ= 0.8574 ZZXY= 0.0043 N-N= 4.285486383601D+02 E-N=-4.492460990513D+03 KE= 1.527046651031D+03 Exact polarizability: 57.404 0.002 52.635 -4.804 -0.002 50.101 Approx polarizability: 94.782 0.005 81.467 -10.247 0.000 71.032 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002219242 0.000079165 0.000551940 2 8 -0.001971513 -0.000027255 -0.000239881 3 1 -0.000098050 -0.000030380 0.000098392 4 6 0.001504074 -0.000011031 -0.000798817 5 17 -0.000616973 0.000467527 -0.000002432 6 17 -0.000626244 -0.000476957 -0.000003270 7 17 -0.000410537 -0.000001070 0.000394068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219242 RMS 0.000806064 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. 104 basis functions, 244 primitive gaussians, 104 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 428.5486383601 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 428.5486383601 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) = -1532.58680510 A.U. after 9 cycles Convg = 0.7669D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 104 NOA= 36 NOB= 36 NVA= 68 NVB= 68 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 53.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58889-101.58478-101.58166 -19.20178 -10.39084 Alpha occ. eigenvalues -- -10.33044 -9.50562 -9.50133 -9.49825 -7.27015 Alpha occ. eigenvalues -- -7.26602 -7.26314 -7.25942 -7.25919 -7.25507 Alpha occ. eigenvalues -- -7.25483 -7.25188 -7.25166 -1.10154 -0.96154 Alpha occ. eigenvalues -- -0.85962 -0.85696 -0.72068 -0.60402 -0.53176 Alpha occ. eigenvalues -- -0.50371 -0.49979 -0.46828 -0.42639 -0.37160 Alpha occ. eigenvalues -- -0.36911 -0.35888 -0.34146 -0.33717 -0.32431 Alpha occ. eigenvalues -- -0.30202 Alpha virt. eigenvalues -- -0.07982 -0.05780 -0.00778 0.01086 0.10249 Alpha virt. eigenvalues -- 0.17183 0.21796 0.28489 0.33988 0.35932 Alpha virt. eigenvalues -- 0.39182 0.39415 0.40395 0.41597 0.44566 Alpha virt. eigenvalues -- 0.45729 0.48385 0.48825 0.49619 0.50467 Alpha virt. eigenvalues -- 0.55445 0.58030 0.59318 0.62176 0.66220 Alpha virt. eigenvalues -- 0.71823 0.78520 0.80722 0.82019 0.83011 Alpha virt. eigenvalues -- 0.83485 0.84337 0.84743 0.84974 0.87032 Alpha virt. eigenvalues -- 0.89476 0.94727 0.96330 1.01711 1.04951 Alpha virt. eigenvalues -- 1.05294 1.06041 1.11335 1.17158 1.23656 Alpha virt. eigenvalues -- 1.39093 1.44658 1.51254 1.53672 1.65767 Alpha virt. eigenvalues -- 1.73045 1.76561 1.78672 1.99712 2.00171 Alpha virt. eigenvalues -- 2.06347 2.13685 2.30732 2.45764 2.54979 Alpha virt. eigenvalues -- 2.79309 2.91467 3.81248 3.95253 4.17652 Alpha virt. eigenvalues -- 4.24809 4.26452 4.34011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.766799 0.583273 0.359103 0.134955 -0.047010 -0.046750 2 O 0.583273 7.844305 -0.045743 -0.080579 0.001395 0.001474 3 H 0.359103 -0.045743 0.610079 -0.117684 0.007897 0.008141 4 C 0.134955 -0.080579 -0.117684 5.820741 0.199701 0.190331 5 Cl -0.047010 0.001395 0.007897 0.199701 16.905248 -0.069507 6 Cl -0.046750 0.001474 0.008141 0.190331 -0.069507 16.939869 7 Cl -0.042190 0.012121 0.005940 0.201769 -0.065612 -0.065801 7 1 C -0.042190 2 O 0.012121 3 H 0.005940 4 C 0.201769 5 Cl -0.065612 6 Cl -0.065801 7 Cl 16.862512 Mulliken atomic charges: 1 1 C 0.291819 2 O -0.316246 3 H 0.172268 4 C -0.349235 5 Cl 0.067889 6 Cl 0.042243 7 Cl 0.091261 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.464088 2 O -0.316246 3 H 0.000000 4 C -0.349235 5 Cl 0.067889 6 Cl 0.042243 7 Cl 0.091261 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.622953 2 O -0.518363 3 H -0.016758 4 C 0.959465 5 Cl -0.352634 6 Cl -0.383246 7 Cl -0.311417 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.606195 2 O -0.518363 3 H 0.000000 4 C 0.959465 5 Cl -0.352634 6 Cl -0.383246 7 Cl -0.311417 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 944.7880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1862 Y= -0.2523 Z= -0.8225 Tot= 1.4654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9252 YY= -53.4930 ZZ= -51.8867 XY= -0.1761 XZ= -2.1358 YZ= 0.0271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1569 YY= 1.2753 ZZ= 2.8815 XY= -0.1761 XZ= -2.1358 YZ= 0.0271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3641 YYY= -1.1935 ZZZ= -1.3586 XYY= 2.2413 XXY= -0.5092 XXZ= 7.6910 XZZ= -1.2227 YZZ= -0.2418 YYZ= -1.0315 XYZ= 0.0312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.7706 YYYY= -362.7729 ZZZZ= -317.7030 XXXY= -0.5711 XXXZ= -15.1850 YYYX= -1.2393 YYYZ= 0.1676 ZZZX= -8.3086 ZZZY= 0.0037 XXYY= -125.5010 XXZZ= -135.3201 YYZZ= -121.2953 XXYZ= 0.0945 YYXZ= 0.9088 ZZXY= -0.0021 N-N= 4.285486383601D+02 E-N=-4.492455069357D+03 KE= 1.527046375253D+03 Exact polarizability: 57.406 -0.017 52.619 -4.874 -0.007 50.119 Approx polarizability: 94.862 -0.188 81.272 -10.429 -0.009 71.104 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197570 0.000031105 -0.000098989 2 8 -0.000198934 0.000354121 -0.000021869 3 1 -0.000075092 -0.000195436 0.000010886 4 6 -0.000109252 -0.002657324 0.000389170 5 17 -0.000585826 0.001068477 0.000053667 6 17 0.000626744 0.001144455 -0.000115827 7 17 0.000144790 0.000254600 -0.000217037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657324 RMS 0.000717820 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. 104 basis functions, 244 primitive gaussians, 104 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 428.5486383601 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 428.5486383601 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) = -1532.58680575 A.U. after 9 cycles Convg = 0.7664D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 104 NOA= 36 NOB= 36 NVA= 68 NVB= 68 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 53.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58888-101.58478-101.58167 -19.20178 -10.39084 Alpha occ. eigenvalues -- -10.33044 -9.50561 -9.50133 -9.49825 -7.27015 Alpha occ. eigenvalues -- -7.26602 -7.26314 -7.25942 -7.25919 -7.25507 Alpha occ. eigenvalues -- -7.25483 -7.25189 -7.25166 -1.10153 -0.96154 Alpha occ. eigenvalues -- -0.85963 -0.85696 -0.72068 -0.60402 -0.53176 Alpha occ. eigenvalues -- -0.50371 -0.49979 -0.46828 -0.42639 -0.37160 Alpha occ. eigenvalues -- -0.36911 -0.35888 -0.34146 -0.33717 -0.32431 Alpha occ. eigenvalues -- -0.30201 Alpha virt. eigenvalues -- -0.07981 -0.05780 -0.00778 0.01085 0.10249 Alpha virt. eigenvalues -- 0.17183 0.21796 0.28489 0.33988 0.35932 Alpha virt. eigenvalues -- 0.39182 0.39414 0.40395 0.41597 0.44566 Alpha virt. eigenvalues -- 0.45729 0.48385 0.48825 0.49619 0.50467 Alpha virt. eigenvalues -- 0.55445 0.58030 0.59318 0.62176 0.66220 Alpha virt. eigenvalues -- 0.71824 0.78520 0.80722 0.82019 0.83011 Alpha virt. eigenvalues -- 0.83485 0.84336 0.84743 0.84975 0.87032 Alpha virt. eigenvalues -- 0.89476 0.94726 0.96331 1.01711 1.04950 Alpha virt. eigenvalues -- 1.05296 1.06041 1.11335 1.17158 1.23656 Alpha virt. eigenvalues -- 1.39093 1.44658 1.51254 1.53673 1.65767 Alpha virt. eigenvalues -- 1.73045 1.76561 1.78673 1.99713 2.00170 Alpha virt. eigenvalues -- 2.06347 2.13685 2.30732 2.45764 2.54979 Alpha virt. eigenvalues -- 2.79309 2.91467 3.81249 3.95253 4.17652 Alpha virt. eigenvalues -- 4.24809 4.26451 4.34011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.766812 0.583272 0.359106 0.134951 -0.046749 -0.047010 2 O 0.583272 7.844304 -0.045742 -0.080579 0.001477 0.001392 3 H 0.359106 -0.045742 0.610055 -0.117681 0.008134 0.007903 4 C 0.134951 -0.080579 -0.117681 5.820745 0.190319 0.199716 5 Cl -0.046749 0.001477 0.008134 0.190319 16.939863 -0.069507 6 Cl -0.047010 0.001392 0.007903 0.199716 -0.069507 16.905244 7 Cl -0.042189 0.012121 0.005940 0.201764 -0.065802 -0.065612 7 1 C -0.042189 2 O 0.012121 3 H 0.005940 4 C 0.201764 5 Cl -0.065802 6 Cl -0.065612 7 Cl 16.862528 Mulliken atomic charges: 1 1 C 0.291808 2 O -0.316246 3 H 0.172285 4 C -0.349234 5 Cl 0.042265 6 Cl 0.067874 7 Cl 0.091249 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.464092 2 O -0.316246 3 H 0.000000 4 C -0.349234 5 Cl 0.042265 6 Cl 0.067874 7 Cl 0.091249 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.622939 2 O -0.518359 3 H -0.016743 4 C 0.959464 5 Cl -0.383237 6 Cl -0.352633 7 Cl -0.311431 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.606196 2 O -0.518359 3 H 0.000000 4 C 0.959464 5 Cl -0.383237 6 Cl -0.352633 7 Cl -0.311431 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 944.7880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1862 Y= 0.2532 Z= -0.8225 Tot= 1.4655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9253 YY= -53.4927 ZZ= -51.8868 XY= 0.1768 XZ= -2.1356 YZ= -0.0292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1570 YY= 1.2755 ZZ= 2.8815 XY= 0.1768 XZ= -2.1356 YZ= -0.0292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3640 YYY= 1.1987 ZZZ= -1.3592 XYY= 2.2414 XXY= 0.5037 XXZ= 7.6911 XZZ= -1.2226 YZZ= 0.2429 YYZ= -1.0312 XYZ= -0.0273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.7714 YYYY= -362.7706 ZZZZ= -317.7025 XXXY= 0.5678 XXXZ= -15.1843 YYYX= 1.2430 YYYZ= -0.1510 ZZZX= -8.3080 ZZZY= -0.0325 XXYY= -125.5011 XXZZ= -135.3204 YYZZ= -121.2955 XXYZ= -0.0844 YYXZ= 0.9096 ZZXY= 0.0110 N-N= 4.285486383601D+02 E-N=-4.492455091611D+03 KE= 1.527046377437D+03 Exact polarizability: 57.406 0.022 52.619 -4.874 0.004 50.119 Approx polarizability: 94.862 0.198 81.272 -10.429 0.009 71.104 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198006 0.000126961 -0.000100393 2 8 -0.000199422 -0.000408676 -0.000021442 3 1 -0.000075306 0.000135120 0.000011311 4 6 -0.000108750 0.002634871 0.000390035 5 17 0.000636486 -0.001153491 -0.000115873 6 17 -0.000595296 -0.001078558 0.000052664 7 17 0.000144282 -0.000256226 -0.000216303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634871 RMS 0.000717336 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. 104 basis functions, 244 primitive gaussians, 104 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 428.5486383601 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 428.5486383601 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) = -1532.58741246 A.U. after 10 cycles Convg = 0.3409D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 104 NOA= 36 NOB= 36 NVA= 68 NVB= 68 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 53.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58663-101.58663-101.58387 -19.19898 -10.39077 Alpha occ. eigenvalues -- -10.32752 -9.50326 -9.50325 -9.50053 -7.26790 Alpha occ. eigenvalues -- -7.26788 -7.26535 -7.25702 -7.25701 -7.25680 Alpha occ. eigenvalues -- -7.25679 -7.25420 -7.25397 -1.09865 -0.96179 Alpha occ. eigenvalues -- -0.85927 -0.85855 -0.71941 -0.60272 -0.53025 Alpha occ. eigenvalues -- -0.50331 -0.49899 -0.46709 -0.42387 -0.37140 Alpha occ. eigenvalues -- -0.36973 -0.35908 -0.34160 -0.33896 -0.32534 Alpha occ. eigenvalues -- -0.29957 Alpha virt. eigenvalues -- -0.07764 -0.05827 -0.00889 0.01165 0.10734 Alpha virt. eigenvalues -- 0.17383 0.22081 0.28386 0.33962 0.35853 Alpha virt. eigenvalues -- 0.39235 0.39315 0.40383 0.41397 0.44627 Alpha virt. eigenvalues -- 0.45579 0.48324 0.48754 0.49470 0.50466 Alpha virt. eigenvalues -- 0.55515 0.58006 0.59401 0.62467 0.66306 Alpha virt. eigenvalues -- 0.71925 0.78580 0.81124 0.82149 0.82992 Alpha virt. eigenvalues -- 0.83491 0.84238 0.84742 0.85077 0.86950 Alpha virt. eigenvalues -- 0.89424 0.94729 0.96500 1.01749 1.05043 Alpha virt. eigenvalues -- 1.05282 1.06152 1.11496 1.17083 1.23750 Alpha virt. eigenvalues -- 1.39117 1.44847 1.51549 1.53869 1.65909 Alpha virt. eigenvalues -- 1.73243 1.76780 1.78839 1.99936 2.00257 Alpha virt. eigenvalues -- 2.06364 2.13816 2.30968 2.45943 2.55270 Alpha virt. eigenvalues -- 2.79573 2.91775 3.81555 3.95315 4.17801 Alpha virt. eigenvalues -- 4.24847 4.26308 4.34006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.767481 0.583334 0.362542 0.129598 -0.046730 -0.046730 2 O 0.583334 7.841781 -0.044853 -0.080846 0.001443 0.001441 3 H 0.362542 -0.044853 0.596813 -0.116975 0.007707 0.007714 4 C 0.129598 -0.080846 -0.116975 5.828484 0.196216 0.196225 5 Cl -0.046730 0.001443 0.007707 0.196216 16.920188 -0.069379 6 Cl -0.046730 0.001441 0.007714 0.196225 -0.069379 16.920202 7 Cl -0.041693 0.012885 0.005930 0.196314 -0.065578 -0.065578 7 1 C -0.041693 2 O 0.012885 3 H 0.005930 4 C 0.196314 5 Cl -0.065578 6 Cl -0.065578 7 Cl 16.879077 Mulliken atomic charges: 1 1 C 0.292198 2 O -0.315185 3 H 0.181121 4 C -0.349015 5 Cl 0.056134 6 Cl 0.056105 7 Cl 0.078643 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.473319 2 O -0.315185 3 H 0.000000 4 C -0.349015 5 Cl 0.056134 6 Cl 0.056105 7 Cl 0.078643 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.617926 2 O -0.513909 3 H -0.008466 4 C 0.961680 5 Cl -0.365799 6 Cl -0.365814 7 Cl -0.325617 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.609460 2 O -0.513909 3 H 0.000000 4 C 0.961680 5 Cl -0.365799 6 Cl -0.365814 7 Cl -0.325617 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 944.7685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2096 Y= 0.0004 Z= -1.0631 Tot= 1.6103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9251 YY= -53.4744 ZZ= -51.8792 XY= 0.0003 XZ= -2.0423 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1655 YY= 1.2852 ZZ= 2.8804 XY= 0.0003 XZ= -2.0423 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3919 YYY= 0.0024 ZZZ= -2.5643 XYY= 2.2914 XXY= -0.0028 XXZ= 7.3011 XZZ= -1.1150 YZZ= 0.0009 YYZ= -1.2716 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.6617 YYYY= -362.6157 ZZZZ= -317.5293 XXXY= -0.0020 XXXZ= -14.8094 YYYX= 0.0015 YYYZ= 0.0084 ZZZX= -7.5697 ZZZY= -0.0146 XXYY= -125.4511 XXZZ= -135.3369 YYZZ= -121.2777 XXYZ= 0.0051 YYXZ= 0.8259 ZZXY= 0.0041 N-N= 4.285486383601D+02 E-N=-4.492468917734D+03 KE= 1.527047272120D+03 Exact polarizability: 57.339 0.002 52.609 -4.854 -0.002 50.045 Approx polarizability: 94.668 0.005 81.237 -10.320 0.000 70.936 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488000 0.000079748 -0.001566774 2 8 0.000192299 -0.000027473 0.000782222 3 1 -0.000175007 -0.000030558 0.000230439 4 6 0.001043170 -0.000011591 -0.000791175 5 17 -0.000070267 0.000113794 0.000288734 6 17 -0.000079344 -0.000122772 0.000288110 7 17 -0.000422852 -0.000001149 0.000768444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566774 RMS 0.000539964 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. 104 basis functions, 244 primitive gaussians, 104 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 428.5486383601 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 428.5486383601 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) = -1532.58618948 A.U. after 10 cycles Convg = 0.3459D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 104 NOA= 36 NOB= 36 NVA= 68 NVB= 68 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 53.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58703-101.58702-101.57948 -19.20459 -10.39092 Alpha occ. eigenvalues -- -10.33336 -9.50368 -9.50367 -9.49599 -7.26829 Alpha occ. eigenvalues -- -7.26827 -7.26095 -7.25746 -7.25746 -7.25722 Alpha occ. eigenvalues -- -7.25721 -7.24959 -7.24936 -1.10443 -0.96126 Alpha occ. eigenvalues -- -0.85901 -0.85637 -0.72199 -0.60536 -0.53322 Alpha occ. eigenvalues -- -0.50413 -0.50082 -0.46923 -0.42892 -0.37156 Alpha occ. eigenvalues -- -0.36803 -0.35913 -0.34154 -0.33536 -0.32339 Alpha occ. eigenvalues -- -0.30445 Alpha virt. eigenvalues -- -0.08197 -0.05735 -0.00664 0.01000 0.09754 Alpha virt. eigenvalues -- 0.16992 0.21508 0.28603 0.34019 0.36023 Alpha virt. eigenvalues -- 0.39240 0.39517 0.40289 0.41798 0.44499 Alpha virt. eigenvalues -- 0.45867 0.48519 0.48852 0.49743 0.50461 Alpha virt. eigenvalues -- 0.55362 0.58054 0.59245 0.61882 0.66135 Alpha virt. eigenvalues -- 0.71720 0.78465 0.80311 0.81852 0.83073 Alpha virt. eigenvalues -- 0.83480 0.84408 0.84776 0.84869 0.87112 Alpha virt. eigenvalues -- 0.89527 0.94737 0.96144 1.01645 1.04906 Alpha virt. eigenvalues -- 1.05286 1.05937 1.11172 1.17233 1.23562 Alpha virt. eigenvalues -- 1.39070 1.44466 1.50958 1.53478 1.65624 Alpha virt. eigenvalues -- 1.72845 1.76342 1.78508 1.99489 2.00080 Alpha virt. eigenvalues -- 2.06332 2.13557 2.30495 2.45585 2.54687 Alpha virt. eigenvalues -- 2.79045 2.91158 3.80941 3.95189 4.17505 Alpha virt. eigenvalues -- 4.24799 4.26565 4.34017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.766408 0.583292 0.355370 0.140161 -0.047031 -0.047031 2 O 0.583292 7.846790 -0.046659 -0.080355 0.001426 0.001424 3 H 0.355370 -0.046659 0.623691 -0.118363 0.008334 0.008341 4 C 0.140161 -0.080355 -0.118363 5.813051 0.193947 0.193965 5 Cl -0.047031 0.001426 0.008334 0.193947 16.924756 -0.069618 6 Cl -0.047031 0.001424 0.008341 0.193965 -0.069618 16.924743 7 Cl -0.042634 0.011365 0.005950 0.206999 -0.065827 -0.065827 7 1 C -0.042634 2 O 0.011365 3 H 0.005950 4 C 0.206999 5 Cl -0.065827 6 Cl -0.065827 7 Cl 16.846103 Mulliken atomic charges: 1 1 C 0.291465 2 O -0.317283 3 H 0.163336 4 C -0.349405 5 Cl 0.054012 6 Cl 0.054004 7 Cl 0.103871 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454801 2 O -0.317283 3 H 0.000000 4 C -0.349405 5 Cl 0.054012 6 Cl 0.054004 7 Cl 0.103871 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.627855 2 O -0.522720 3 H -0.025106 4 C 0.957182 5 Cl -0.369949 6 Cl -0.369943 7 Cl -0.297319 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.602749 2 O -0.522720 3 H 0.000000 4 C 0.957182 5 Cl -0.369949 6 Cl -0.369943 7 Cl -0.297319 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 944.8076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1627 Y= 0.0004 Z= -0.5816 Tot= 1.3001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9248 YY= -53.5101 ZZ= -51.8964 XY= 0.0005 XZ= -2.2286 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1477 YY= 1.2670 ZZ= 2.8807 XY= 0.0005 XZ= -2.2286 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3359 YYY= 0.0027 ZZZ= -0.1497 XYY= 2.1939 XXY= -0.0027 XXZ= 8.0801 XZZ= -1.3299 YZZ= 0.0003 YYZ= -0.7910 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.8761 YYYY= -362.9115 ZZZZ= -317.9041 XXXY= -0.0013 XXXZ= -15.5575 YYYX= 0.0022 YYYZ= 0.0083 ZZZX= -9.0430 ZZZY= -0.0142 XXYY= -125.5451 XXZZ= -135.3054 YYZZ= -121.3134 XXYZ= 0.0049 YYXZ= 0.9922 ZZXY= 0.0048 N-N= 4.285486383601D+02 E-N=-4.492441178224D+03 KE= 1.527045521670D+03 Exact polarizability: 57.475 0.002 52.620 -4.894 -0.002 50.206 Approx polarizability: 95.059 0.005 81.287 -10.541 0.000 71.296 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853798 0.000078300 0.001383050 2 8 -0.000583392 -0.000027079 -0.000834976 3 1 0.000036675 -0.000029747 -0.000240318 4 6 -0.001235140 -0.000010849 0.001563603 5 17 0.000116777 -0.000152323 -0.000353797 6 17 0.000106634 0.000142161 -0.000354115 7 17 0.000704649 -0.000000462 -0.001163446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563603 RMS 0.000686116 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= 4.3059499255D-04 Isotropic polarizability= 53.38 Bohr**3. 1 2 3 1 0.574059D+02 2 0.242063D-02 0.526151D+02 3 -0.487433D+01 -0.189749D-02 0.501200D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.5449303596D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 1.5041696825D-03 Max difference in off-diagonal hyperpolarizabilities= 9.6035347374D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.307470D+01 K= 2 block: 1 2 1 0.114330D-01 2 -0.102121D+02 0.664837D-02 K= 3 block: 1 2 3 1 -0.360437D+02 2 -0.314918D-01 -0.293035D+01 3 0.104255D+02 0.215413D-01 -0.424315D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0043 0.0030 0.0045 2.5593 3.2244 10.8365 Low frequencies --- 81.1774 199.2758 245.0035 Diagonal vibrational polarizability: 6.6408685 35.3348105 9.8555445 Diagonal vibrational hyperpolarizability: -36.1155762 0.0896503 -4.9975531 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 -- 81.1583 199.2757 245.0033 Red. masses -- 9.3342 17.3843 7.0864 Frc consts -- 0.0362 0.4067 0.2506 IR Inten -- 5.9746 2.9156 1.1192 Raman Activ -- 1.5043 2.2748 7.3810 Depolar (P) -- 0.7500 0.7033 0.7500 Depolar (U) -- 0.8571 0.8258 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 -0.21 0.00 0.10 0.00 -0.31 0.00 2 8 0.00 0.57 0.00 -0.20 0.00 0.54 0.00 0.04 0.00 3 1 0.00 -0.74 0.00 -0.53 0.00 -0.10 0.00 -0.87 0.00 4 6 0.00 -0.13 0.00 0.03 0.00 -0.07 0.00 -0.07 0.00 5 17 0.15 -0.02 0.13 0.23 0.14 0.01 0.09 -0.05 -0.18 6 17 -0.15 -0.02 -0.13 0.23 -0.14 0.01 -0.09 -0.05 0.18 7 17 0.00 -0.11 0.00 -0.30 0.00 -0.28 0.00 0.24 0.00 4 5 6 A A A Frequencies -- 269.2788 316.6624 322.7757 Red. masses -- 24.7996 14.1092 3.6307 Frc consts -- 1.0595 0.8336 0.2229 IR Inten -- 1.1361 4.4096 3.9399 Raman Activ -- 4.1064 3.4590 0.7293 Depolar (P) -- 0.7499 0.5887 0.7500 Depolar (U) -- 0.8571 0.7411 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.00 -0.05 0.34 0.00 0.27 0.00 0.27 0.00 2 8 -0.20 0.00 -0.53 0.35 0.00 0.14 0.00 -0.01 0.00 3 1 0.12 0.00 0.14 0.47 -0.01 0.36 0.00 0.93 0.00 4 6 -0.28 0.00 0.12 0.08 0.00 0.29 0.00 -0.10 0.00 5 17 0.16 0.40 -0.07 0.00 -0.04 -0.22 0.12 -0.09 0.00 6 17 0.16 -0.40 -0.07 0.00 0.05 -0.22 -0.12 -0.09 -0.01 7 17 -0.08 0.00 0.36 -0.32 0.00 0.18 0.00 0.09 0.00 7 8 9 A A A Frequencies -- 433.6582 618.3232 699.5247 Red. masses -- 23.4771 7.4100 8.4258 Frc consts -- 2.6013 1.6692 2.4292 IR Inten -- 4.9862 83.0680 159.5651 Raman Activ -- 14.6126 5.5536 7.6378 Depolar (P) -- 0.0279 0.4976 0.7500 Depolar (U) -- 0.0544 0.6646 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.00 0.05 -0.06 0.00 0.47 0.00 0.10 0.00 2 8 0.41 0.00 0.31 -0.10 0.00 -0.19 0.00 -0.02 0.00 3 1 0.30 0.00 0.00 0.26 0.00 0.68 0.00 -0.63 0.00 4 6 0.05 0.00 -0.05 -0.06 0.00 0.38 0.00 0.74 0.00 5 17 -0.26 0.39 0.02 0.00 0.00 -0.01 0.07 -0.11 0.00 6 17 -0.26 -0.39 0.02 0.00 0.00 -0.01 -0.07 -0.11 0.00 7 17 0.17 0.00 -0.19 0.08 0.00 -0.20 0.00 -0.03 0.00 10 11 12 A A A Frequencies -- 831.8240 1012.9697 1023.2630 Red. masses -- 11.6484 1.8019 8.6735 Frc consts -- 4.7488 1.0894 5.3508 IR Inten -- 105.1459 24.0058 33.4880 Raman Activ -- 5.2127 3.0561 1.0284 Depolar (P) -- 0.4394 0.7500 0.6827 Depolar (U) -- 0.6105 0.8571 0.8114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.14 0.00 -0.24 0.00 -0.07 0.00 -0.48 2 8 -0.15 0.00 -0.15 0.00 0.06 0.00 -0.03 0.00 0.07 3 1 -0.29 0.00 0.01 0.00 0.96 0.00 -0.15 -0.01 -0.54 4 6 0.90 0.00 -0.08 0.00 0.10 0.00 0.13 0.00 0.65 5 17 -0.06 0.05 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 6 17 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 7 17 -0.06 0.00 0.04 0.00 0.00 0.00 0.02 0.00 -0.04 13 14 15 A A A Frequencies -- 1402.5874 1862.7591 3007.2064 Red. masses -- 1.1488 10.5295 1.0903 Frc consts -- 1.3316 21.5265 5.8091 IR Inten -- 11.7910 147.6854 32.9663 Raman Activ -- 4.3631 19.2839 111.7043 Depolar (P) -- 0.7259 0.3731 0.3235 Depolar (U) -- 0.8412 0.5435 0.4888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 0.71 0.00 0.00 0.05 0.00 -0.07 2 8 -0.05 0.00 0.04 -0.51 0.00 0.02 0.00 0.00 0.00 3 1 0.88 0.00 0.47 0.01 0.00 -0.48 -0.52 0.00 0.85 4 6 0.03 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 17 and mass 34.96885 Molecular mass: 145.90930 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 997.063601116.531701207.74244 X 0.99930 -0.00001 0.03750 Y 0.00002 1.00000 -0.00014 Z -0.03750 0.00014 0.99930 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08687 0.07757 0.07172 Rotational constants (GHZ): 1.81006 1.61638 1.49431 Zero-point vibrational energy 73727.5 (Joules/Mol) 17.62129 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 116.77 286.71 352.50 387.43 455.61 (Kelvin) 464.40 623.94 889.63 1006.46 1196.81 1457.44 1472.25 2018.01 2680.09 4326.69 Zero-point correction= 0.028081 (Hartree/Particle) Thermal correction to Energy= 0.034681 Thermal correction to Enthalpy= 0.035625 Thermal correction to Gibbs Free Energy= -0.004037 Sum of electronic and zero-point Energies= -1532.558630 Sum of electronic and thermal Energies= -1532.552031 Sum of electronic and thermal Enthalpies= -1532.551087 Sum of electronic and thermal Free Energies= -1532.590748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.762 21.198 83.475 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.844 Rotational 0.889 2.981 28.688 Vibrational 19.985 15.236 13.943 Vibration 1 0.600 1.962 3.863 Vibration 2 0.637 1.841 2.140 Vibration 3 0.660 1.771 1.766 Vibration 4 0.674 1.730 1.601 Vibration 5 0.704 1.642 1.327 Vibration 6 0.708 1.630 1.296 Vibration 7 0.794 1.397 0.847 Vibration 8 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.719002D+02 1.856730 4.275280 Total V=0 0.593211D+15 14.773209 34.016571 Vib (Bot) 0.250046D-11 -11.601980 -26.714546 Vib (Bot) 1 0.253710D+01 0.404337 0.931020 Vib (Bot) 2 0.100088D+01 0.000381 0.000876 Vib (Bot) 3 0.798478D+00 -0.097737 -0.225047 Vib (Bot) 4 0.717964D+00 -0.143897 -0.331336 Vib (Bot) 5 0.594816D+00 -0.225617 -0.519502 Vib (Bot) 6 0.581424D+00 -0.235507 -0.542274 Vib (Bot) 7 0.400639D+00 -0.397247 -0.914694 Vib (Bot) 8 0.236930D+00 -0.625380 -1.439990 Vib (V=0) 0.206300D+02 1.314499 3.026746 Vib (V=0) 1 0.308590D+01 0.489381 1.126842 Vib (V=0) 2 0.161882D+01 0.209198 0.481696 Vib (V=0) 3 0.144211D+01 0.158998 0.366106 Vib (V=0) 4 0.137491D+01 0.138275 0.318390 Vib (V=0) 5 0.127705D+01 0.106208 0.244553 Vib (V=0) 6 0.126685D+01 0.102724 0.236531 Vib (V=0) 7 0.114071D+01 0.057176 0.131652 Vib (V=0) 8 0.105330D+01 0.022550 0.051924 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.692755D+08 7.840580 18.053602 Rotational 0.415079D+06 5.618131 12.936224 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079922 -0.000079120 -0.000204102 2 8 0.000040903 0.000027360 0.000194458 3 1 -0.000004197 0.000030196 0.000076648 4 6 -0.000377411 0.000011269 0.000137933 5 17 0.000027737 0.000017187 -0.000024331 6 17 0.000029131 -0.000007631 -0.000014803 7 17 0.000203914 0.000000740 -0.000165802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377411 RMS 0.000126263 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000080( 1) -0.000079( 8) -0.000204( 15) 2 O 0.000041( 2) 0.000027( 9) 0.000194( 16) 3 H -0.000004( 3) 0.000030( 10) 0.000077( 17) 4 C -0.000377( 4) 0.000011( 11) 0.000138( 18) 5 Cl 0.000028( 5) 0.000017( 12) -0.000024( 19) 6 Cl 0.000029( 6) -0.000008( 13) -0.000015( 20) 7 Cl 0.000204( 7) 0.000001( 14) -0.000166( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000377411 RMS 0.000126263 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 --- 0.00222 0.02270 0.02613 0.05853 0.06961 Eigenvalues --- 0.08809 0.14677 0.17269 0.24291 0.24586 Eigenvalues --- 0.30722 0.36171 0.41797 0.72407 1.83915 Angle between quadratic step and forces= 42.75 degrees. Linear search not attempted -- first point. TrRot= 0.000044 -0.000034 -0.000082 -0.000022 0.000010 -0.000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.57146 0.00008 0.00000 -0.00008 -0.00002 2.57144 Y1 0.00005 -0.00008 0.00000 -0.00019 -0.00034 -0.00029 Z1 1.38409 -0.00020 0.00000 0.00008 -0.00003 1.38407 X2 2.71291 0.00004 0.00000 0.00037 0.00045 2.71337 Y2 0.00107 0.00003 0.00000 0.00007 -0.00008 0.00099 Z2 3.64269 0.00019 0.00000 0.00026 0.00016 3.64285 X3 4.22238 0.00000 0.00000 -0.00004 0.00000 4.22238 Y3 -0.00235 0.00003 0.00000 0.00085 0.00064 -0.00171 Z3 0.10236 0.00008 0.00000 0.00046 0.00034 0.10270 X4 0.04048 -0.00038 0.00000 -0.00097 -0.00092 0.03955 Y4 0.00001 0.00001 0.00000 -0.00010 -0.00014 -0.00013 Z4 -0.10042 0.00014 0.00000 0.00044 0.00036 -0.10006 X5 0.08294 0.00003 0.00000 0.00007 0.00021 0.08315 Y5 2.78808 0.00002 0.00000 0.00000 -0.00003 2.78804 Z5 -2.05863 -0.00002 0.00000 -0.00007 -0.00015 -2.05878 X6 0.08113 0.00003 0.00000 -0.00018 -0.00028 0.08086 Y6 -2.79056 -0.00001 0.00000 -0.00008 -0.00012 -2.79069 Z6 -2.05521 -0.00001 0.00000 -0.00015 -0.00023 -2.05544 X7 -2.61098 0.00020 0.00000 0.00048 0.00055 -2.61043 Y7 0.00210 0.00000 0.00000 0.00000 0.00008 0.00218 Z7 1.94055 -0.00017 0.00000 -0.00039 -0.00044 1.94010 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-3.535082D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H1Cl3O1|PCUSER|12-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Trichloroacetaldehyde||0,1|C,1 .3607595091,0.000028058,0.7324303008|O,1.4356122141,0.0005647784,1.927 6311613|H,2.2343869333,-0.0012441308,0.0541676163|C,0.021419938,0.0000 042807,-0.0531382494|Cl,0.0438896467,1.4753865058,-1.0893784546|Cl,0.0 429347207,-1.4767030423,-1.0875708841|Cl,-1.3816691513,0.0011125289,1. 026892326||Version=x86-Win32-G03RevB.04|State=1-A|HF=-1532.5867115|RMS D=8.070e-009|RMSF=1.263e-004|Dipole=0.2778851,-0.000369,-0.4952738|Dip oleDeriv=0.849001,-0.0001843,0.3633305,-0.0001958,0.0253596,0.000519,0 .3752131,0.0005636,0.9943438,-0.4625519,0.000027,-0.1586072,-0.0000064 ,-0.2018225,-0.0002893,-0.24916,-0.0004329,-0.8905463,-0.1138469,0.000 1242,0.0560069,0.0002246,0.0874703,-0.0001793,0.0656019,-0.0001115,-0. 0238648,0.5086845,-0.000032,-0.5951207,-0.0000575,1.3999721,-0.0001161 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KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 16 minutes 53.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 08:23:55 2010.