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= 1844. 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; -------------------------------------- 1,1-Dichloro-2-propanone(CH3C(=O)-CHCl -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.05288 -0.24678 0.56251 O 1.09219 0.06708 1.72653 C 2.29001 -0.54102 -0.26281 H 2.5461 0.33681 -0.8664 H 3.11808 -0.7579 0.41477 H 2.13628 -1.37648 -0.95387 C -0.30083 -0.40145 -0.18434 H -0.38812 -1.40902 -0.59372 Cl -1.69895 -0.13516 0.8804 Cl -0.32472 0.71195 -1.616 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 1.052883 -0.246785 0.562513 2 8 0 1.092188 0.067079 1.726531 3 6 0 2.290012 -0.541019 -0.262809 4 1 0 2.546105 0.336806 -0.866403 5 1 0 3.118078 -0.757898 0.414772 6 1 0 2.136280 -1.376484 -0.953873 7 6 0 -0.300831 -0.401451 -0.184344 8 1 0 -0.388122 -1.409023 -0.593715 9 17 0 -1.698945 -0.135157 0.880402 10 17 0 -0.324715 0.711951 -1.616001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206230 0.000000 3 C 1.515987 2.400424 0.000000 4 H 2.147578 2.984951 1.095667 0.000000 5 H 2.132625 2.550594 1.091717 1.779589 0.000000 6 H 2.179311 3.218472 1.095082 1.763795 1.794369 7 C 1.553789 2.410697 2.595785 3.019151 3.489259 8 H 2.182695 3.123097 2.834666 3.425196 3.706001 9 Cl 2.772377 2.923569 4.169344 4.614599 4.879378 10 Cl 2.750068 3.687274 3.199665 2.990692 4.258793 6 7 8 9 10 6 H 0.000000 7 C 2.735393 0.000000 8 H 2.550172 1.091057 0.000000 9 Cl 4.428816 1.777448 2.348194 0.000000 10 Cl 3.294916 1.813802 2.355338 2.972899 0.000000 Stoichiometry C3H4Cl2O Framework group C1[X(C3H4Cl2O)] Deg. of freedom 24 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 -1.039139 -0.637044 -0.015876 2 8 0 -0.981577 -1.687435 -0.606095 3 6 0 -2.343775 0.052505 0.331489 4 1 0 -2.544098 0.847168 -0.395744 5 1 0 -3.150143 -0.681888 0.283694 6 1 0 -2.313398 0.518917 1.321813 7 6 0 0.248332 0.087795 0.465047 8 1 0 0.211252 0.236784 1.545247 9 17 0 1.723502 -0.835754 0.104145 10 17 0 0.303351 1.750987 -0.256510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5209893 2.1044920 1.2414723 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.963687623429 -1.203839600975 -0.030001648606 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 -1.963687623429 -1.203839600975 -0.030001648606 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 -1.963687623429 -1.203839600975 -0.030001648606 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.963687623429 -1.203839600975 -0.030001648606 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -1.854911689461 -3.188789690079 -1.145353732390 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 -1.854911689461 -3.188789690079 -1.145353732390 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 -1.854911689461 -3.188789690079 -1.145353732390 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -1.854911689461 -3.188789690079 -1.145353732390 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.429093109158 0.099220042171 0.626422776728 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 C3 Shell 10 SP 3 bf 32 - 35 -4.429093109158 0.099220042171 0.626422776728 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 C3 Shell 11 SP 1 bf 36 - 39 -4.429093109158 0.099220042171 0.626422776728 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.429093109158 0.099220042171 0.626422776728 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.807648865595 1.600915829762 -0.747847357500 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.807648865595 1.600915829762 -0.747847357500 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -5.952906877405 -1.288580701617 0.536104576654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -5.952906877405 -1.288580701617 0.536104576654 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -4.371689206987 0.980610670847 2.497863716332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -4.371689206987 0.980610670847 2.497863716332 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.469278642604 0.165908499305 0.878810808829 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 C7 Shell 20 SP 3 bf 53 - 56 0.469278642604 0.165908499305 0.878810808829 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 C7 Shell 21 SP 1 bf 57 - 60 0.469278642604 0.165908499305 0.878810808829 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.469278642604 0.165908499305 0.878810808829 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.399207915292 0.447457780697 2.920093415807 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.399207915292 0.447457780697 2.920093415807 0.1612777588D+00 0.1000000000D+01 Atom Cl9 Shell 25 S 6 bf 69 - 69 3.256946868609 -1.579345589580 0.196805424892 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 Cl9 Shell 26 SP 6 bf 70 - 73 3.256946868609 -1.579345589580 0.196805424892 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 Cl9 Shell 27 SP 3 bf 74 - 77 3.256946868609 -1.579345589580 0.196805424892 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 Cl9 Shell 28 SP 1 bf 78 - 81 3.256946868609 -1.579345589580 0.196805424892 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl9 Shell 29 D 1 bf 82 - 87 3.256946868609 -1.579345589580 0.196805424892 0.7500000000D+00 0.1000000000D+01 Atom Cl10 Shell 30 S 6 bf 88 - 88 0.573249783761 3.308885607106 -0.484733431591 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 Cl10 Shell 31 SP 6 bf 89 - 92 0.573249783761 3.308885607106 -0.484733431591 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 Cl10 Shell 32 SP 3 bf 93 - 96 0.573249783761 3.308885607106 -0.484733431591 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 Cl10 Shell 33 SP 1 bf 97 - 100 0.573249783761 3.308885607106 -0.484733431591 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl10 Shell 34 D 1 bf 101 - 106 0.573249783761 3.308885607106 -0.484733431591 0.7500000000D+00 0.1000000000D+01 There are 106 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. 106 basis functions, 232 primitive gaussians, 106 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 349.1641352183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) 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) (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) = -1112.32938207 A.U. after 14 cycles Convg = 0.3998D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 106 NOA= 32 NOB= 32 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 25 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 180 with in-core refinement. Isotropic polarizability for W= 0.000000 52.61 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) 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56629-101.55882 -19.17346 -10.32488 -10.31400 Alpha occ. eigenvalues -- -10.21399 -9.48279 -9.47536 -7.24721 -7.23992 Alpha occ. eigenvalues -- -7.23675 -7.23643 -7.22931 -7.22885 -1.07628 Alpha occ. eigenvalues -- -0.91284 -0.83493 -0.77488 -0.69154 -0.56543 Alpha occ. eigenvalues -- -0.50757 -0.48968 -0.47795 -0.44845 -0.43460 Alpha occ. eigenvalues -- -0.41807 -0.38187 -0.34407 -0.33456 -0.31871 Alpha occ. eigenvalues -- -0.31356 -0.27756 Alpha virt. eigenvalues -- -0.06059 -0.00626 0.02551 0.07979 0.11735 Alpha virt. eigenvalues -- 0.13880 0.14929 0.17541 0.25154 0.28387 Alpha virt. eigenvalues -- 0.33994 0.38571 0.41334 0.41562 0.43456 Alpha virt. eigenvalues -- 0.45236 0.47323 0.49969 0.51019 0.53478 Alpha virt. eigenvalues -- 0.54800 0.58451 0.59393 0.63376 0.67071 Alpha virt. eigenvalues -- 0.69406 0.73753 0.76655 0.79926 0.83793 Alpha virt. eigenvalues -- 0.83923 0.85668 0.86218 0.86389 0.88015 Alpha virt. eigenvalues -- 0.91878 0.92398 0.94456 0.96323 1.01024 Alpha virt. eigenvalues -- 1.03849 1.05905 1.08779 1.11965 1.15158 Alpha virt. eigenvalues -- 1.27407 1.38825 1.46309 1.47329 1.57924 Alpha virt. eigenvalues -- 1.71075 1.75020 1.76083 1.77934 1.88381 Alpha virt. eigenvalues -- 1.89779 1.97388 2.03710 2.07819 2.13690 Alpha virt. eigenvalues -- 2.18847 2.32021 2.34682 2.45458 2.57871 Alpha virt. eigenvalues -- 2.63658 2.93781 2.94587 3.93414 4.01606 Alpha virt. eigenvalues -- 4.18352 4.27182 4.31241 4.43377 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.56629-101.55882 -19.17346 -10.32488 -10.31400 1 1 C 1S -0.00001 0.00000 -0.00002 0.00844 0.99290 2 2S 0.00001 0.00002 0.00037 0.00015 0.04894 3 2PX -0.00001 -0.00002 0.00000 -0.00014 0.00019 4 2PY -0.00001 0.00001 0.00008 0.00000 -0.00062 5 2PZ 0.00000 0.00000 0.00004 -0.00002 -0.00036 6 3S -0.00009 -0.00020 -0.00284 0.00393 -0.01037 7 3PX -0.00016 -0.00001 -0.00036 0.00376 0.00029 8 3PY 0.00017 0.00001 0.00371 0.00088 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2PX 0.72272 4 2PY 0.67835 5 2PZ 0.53859 6 3S 0.38405 7 3PX 0.11859 8 3PY 0.10461 9 3PZ 0.20752 10 4XX -0.00421 11 4YY 0.00439 12 4ZZ -0.01633 13 4XY 0.03296 14 4XZ 0.01289 15 4YZ 0.01471 16 2 O 1S 1.99254 17 2S 0.91626 18 2PX 1.14499 19 2PY 0.89958 20 2PZ 0.81471 21 3S 1.03100 22 3PX 0.65646 23 3PY 0.43891 24 3PZ 0.48370 25 4XX -0.01437 26 4YY 0.00013 27 4ZZ -0.00404 28 4XY 0.00569 29 4XZ 0.00185 30 4YZ 0.00903 31 3 C 1S 1.99188 32 2S 0.67799 33 2PX 0.69523 34 2PY 0.73482 35 2PZ 0.72178 36 3S 0.65404 37 3PX 0.30265 38 3PY 0.36221 39 3PZ 0.36208 40 4XX -0.00056 41 4YY 0.00177 42 4ZZ 0.00586 43 4XY 0.00925 44 4XZ 0.00209 45 4YZ 0.00875 46 4 H 1S 0.51491 47 2S 0.27710 48 5 H 1S 0.51972 49 2S 0.28545 50 6 H 1S 0.52173 51 2S 0.30649 52 7 C 1S 1.99235 53 2S 0.69657 54 2PX 0.64077 55 2PY 0.57561 56 2PZ 0.74258 57 3S 0.73310 58 3PX 0.29474 59 3PY 0.30134 60 3PZ 0.37785 61 4XX 0.00353 62 4YY 0.00330 63 4ZZ 0.01023 64 4XY 0.01377 65 4XZ 0.00634 66 4YZ 0.00799 67 8 H 1S 0.52192 68 2S 0.23344 69 9 Cl 1S 1.99865 70 2S 1.98796 71 2PX 1.98942 72 2PY 1.99129 73 2PZ 1.99245 74 3S 1.47259 75 3PX 1.05673 76 3PY 1.21948 77 3PZ 1.31808 78 4S 0.52076 79 4PX 0.33212 80 4PY 0.49695 81 4PZ 0.61362 82 5XX 0.00114 83 5YY -0.01486 84 5ZZ -0.02034 85 5XY 0.01136 86 5XZ 0.00396 87 5YZ 0.00191 88 10 Cl 1S 1.99865 89 2S 1.98801 90 2PX 1.99236 91 2PY 1.98881 92 2PZ 1.99194 93 3S 1.47178 94 3PX 1.32349 95 3PY 0.99588 96 3PZ 1.26983 97 4S 0.52826 98 4PX 0.62893 99 4PY 0.28539 100 4PZ 0.56991 101 5XX -0.02085 102 5YY 0.00722 103 5ZZ -0.01822 104 5XY 0.00330 105 5XZ 0.00057 106 5YZ 0.00813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.584777 0.611698 0.329883 -0.018491 -0.021437 -0.023774 2 O 0.611698 7.914871 -0.076219 -0.000030 0.002816 0.002374 3 C 0.329883 -0.076219 5.329337 0.358568 0.356628 0.351745 4 H -0.018491 -0.000030 0.358568 0.492750 -0.018721 -0.024829 5 H -0.021437 0.002816 0.356628 -0.018721 0.503758 -0.023391 6 H -0.023774 0.002374 0.351745 -0.024829 -0.023391 0.541051 7 C 0.177425 -0.091133 -0.132883 0.001105 0.005628 0.005041 8 H -0.029654 0.001324 0.001998 0.000127 -0.000234 0.001725 9 Cl -0.038715 0.009215 0.006315 -0.000111 -0.000144 -0.000085 10 Cl -0.045474 0.001507 0.004461 0.001641 0.000275 -0.001642 7 8 9 10 1 C 0.177425 -0.029654 -0.038715 -0.045474 2 O -0.091133 0.001324 0.009215 0.001507 3 C -0.132883 0.001998 0.006315 0.004461 4 H 0.001105 0.000127 -0.000111 0.001641 5 H 0.005628 -0.000234 -0.000144 0.000275 6 H 0.005041 0.001725 -0.000085 -0.001642 7 C 5.672932 0.347825 0.212869 0.201261 8 H 0.347825 0.527850 -0.046246 -0.049357 9 Cl 0.212869 -0.046246 16.891356 -0.061174 10 Cl 0.201261 -0.049357 -0.061174 16.961898 Mulliken atomic charges: 1 1 C 0.473763 2 O -0.376424 3 C -0.529832 4 H 0.207990 5 H 0.194823 6 H 0.171785 7 C -0.400070 8 H 0.244641 9 Cl 0.026720 10 Cl -0.013396 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.473763 2 O -0.376424 3 C 0.044766 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.155429 8 H 0.000000 9 Cl 0.026720 10 Cl -0.013396 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.688028 2 O -0.567267 3 C -0.114009 4 H 0.048100 5 H 0.019759 6 H 0.022416 7 C 0.573555 8 H -0.031309 9 Cl -0.302093 10 Cl -0.337180 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.688028 2 O -0.567267 3 C -0.023734 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.542246 8 H 0.000000 9 Cl -0.302093 10 Cl -0.337180 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.5872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9839 Y= 1.4026 Z= 2.0306 Tot= 3.1665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0995 YY= -53.7225 ZZ= -47.0902 XY= -1.8484 XZ= -1.1928 YZ= -1.7150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8712 YY= -4.7517 ZZ= 1.8805 XY= -1.8484 XZ= -1.1928 YZ= -1.7150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1094 YYY= 5.2903 ZZZ= 1.0538 XYY= 4.4225 XXY= -1.4216 XXZ= -0.6833 XZZ= 0.4202 YZZ= 1.0871 YYZ= 0.5811 XYZ= 2.6549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -570.0417 YYYY= -443.1899 ZZZZ= -88.7010 XXXY= -3.2615 XXXZ= -1.4354 YYYX= -5.8253 YYYZ= -10.5294 ZZZX= 1.7855 ZZZY= 2.9516 XXYY= -172.4621 XXZZ= -117.1229 YYZZ= -90.1090 XXYZ= -1.3085 YYXZ= -3.5656 ZZXY= -0.7554 N-N= 3.491641352183D+02 E-N=-3.332864612491D+03 KE= 1.107757874652D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.56629 136.90707 2 (A)--O -101.55882 136.90706 3 (A)--O -19.17346 29.02729 4 (A)--O -10.32488 15.88986 5 (A)--O -10.31400 15.88555 6 (A)--O -10.21399 15.88062 7 (A)--O -9.48279 21.54736 8 (A)--O -9.47536 21.54752 9 (A)--O -7.24721 20.53393 10 (A)--O -7.23992 20.53250 11 (A)--O -7.23675 20.55217 12 (A)--O -7.23643 20.55453 13 (A)--O -7.22931 20.55399 14 (A)--O -7.22885 20.55430 15 (A)--O -1.07628 2.65703 16 (A)--O -0.91284 2.35056 17 (A)--O -0.83493 3.05414 18 (A)--O -0.77488 1.67139 19 (A)--O -0.69154 2.06492 20 (A)--O -0.56543 1.72316 21 (A)--O -0.50757 1.45441 22 (A)--O -0.48968 1.62821 23 (A)--O -0.47795 1.92853 24 (A)--O -0.44845 1.34086 25 (A)--O -0.43460 2.12737 26 (A)--O -0.41807 1.34837 27 (A)--O -0.38187 1.79854 28 (A)--O -0.34407 2.31415 29 (A)--O -0.33456 2.33963 30 (A)--O -0.31871 2.37708 31 (A)--O -0.31356 2.49641 32 (A)--O -0.27756 2.33041 33 (A)--V -0.06059 2.18140 34 (A)--V -0.00626 2.22626 35 (A)--V 0.02551 2.11858 36 (A)--V 0.07979 1.06235 37 (A)--V 0.11735 1.10957 38 (A)--V 0.13880 1.20432 39 (A)--V 0.14929 1.11064 40 (A)--V 0.17541 1.80354 41 (A)--V 0.25154 1.68503 42 (A)--V 0.28387 1.75878 43 (A)--V 0.33994 2.19940 44 (A)--V 0.38571 2.50016 45 (A)--V 0.41334 2.41530 46 (A)--V 0.41562 2.74671 47 (A)--V 0.43456 2.63296 48 (A)--V 0.45236 2.62312 49 (A)--V 0.47323 2.63827 50 (A)--V 0.49969 2.31544 51 (A)--V 0.51019 2.19637 52 (A)--V 0.53478 2.30983 53 (A)--V 0.54800 2.00200 54 (A)--V 0.58451 2.30525 55 (A)--V 0.59393 2.37255 56 (A)--V 0.63376 2.09684 57 (A)--V 0.67071 3.03819 58 (A)--V 0.69406 2.37583 59 (A)--V 0.73753 2.47112 60 (A)--V 0.76655 2.48585 61 (A)--V 0.79926 2.58476 62 (A)--V 0.83793 2.56181 63 (A)--V 0.83923 2.54799 64 (A)--V 0.85668 2.56623 65 (A)--V 0.86218 2.57263 66 (A)--V 0.86389 2.67848 67 (A)--V 0.88015 2.54143 68 (A)--V 0.91878 2.71836 69 (A)--V 0.92398 2.60863 70 (A)--V 0.94456 2.68542 71 (A)--V 0.96323 2.87681 72 (A)--V 1.01024 2.84577 73 (A)--V 1.03849 3.03991 74 (A)--V 1.05905 2.99579 75 (A)--V 1.08779 2.71807 76 (A)--V 1.11965 3.15016 77 (A)--V 1.15158 2.73210 78 (A)--V 1.27407 2.40302 79 (A)--V 1.38825 2.59216 80 (A)--V 1.46309 2.68793 81 (A)--V 1.47329 2.82633 82 (A)--V 1.57924 3.04135 83 (A)--V 1.71075 3.37921 84 (A)--V 1.75020 3.00060 85 (A)--V 1.76083 2.88221 86 (A)--V 1.77934 3.06656 87 (A)--V 1.88381 3.13751 88 (A)--V 1.89779 3.21701 89 (A)--V 1.97388 3.36881 90 (A)--V 2.03710 3.62635 91 (A)--V 2.07819 3.71502 92 (A)--V 2.13690 3.61457 93 (A)--V 2.18847 3.66759 94 (A)--V 2.32021 3.78719 95 (A)--V 2.34682 3.78274 96 (A)--V 2.45458 4.21754 97 (A)--V 2.57871 3.87105 98 (A)--V 2.63658 4.57288 99 (A)--V 2.93781 4.84578 100 (A)--V 2.94587 4.77683 101 (A)--V 3.93414 10.50218 102 (A)--V 4.01606 11.24080 103 (A)--V 4.18352 11.71115 104 (A)--V 4.27182 14.48741 105 (A)--V 4.31241 12.89251 106 (A)--V 4.43377 10.61251 Total kinetic energy from orbitals= 1.107757874652D+03 Exact polarizability: 58.861 -4.851 60.890 -1.469 0.862 38.076 Approx polarizability: 74.958 -9.445 97.680 -2.609 4.000 58.328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005768 0.000010447 0.000007492 2 8 -0.000000556 -0.000000360 -0.000002752 3 6 -0.000000051 -0.000011637 0.000007817 4 1 -0.000001134 -0.000000368 0.000000532 5 1 -0.000000975 -0.000001574 0.000001646 6 1 -0.000000080 0.000000705 -0.000000626 7 6 0.000002764 0.000001120 -0.000015984 8 1 -0.000004329 0.000000802 -0.000001939 9 17 -0.000007430 0.000004957 0.000000157 10 17 0.000006023 -0.000004093 0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015984 RMS 0.000005309 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000006( 1) 0.000010( 11) 0.000007( 21) 2 O -0.000001( 2) 0.000000( 12) -0.000003( 22) 3 C 0.000000( 3) -0.000012( 13) 0.000008( 23) 4 H -0.000001( 4) 0.000000( 14) 0.000001( 24) 5 H -0.000001( 5) -0.000002( 15) 0.000002( 25) 6 H 0.000000( 6) 0.000001( 16) -0.000001( 26) 7 C 0.000003( 7) 0.000001( 17) -0.000016( 27) 8 H -0.000004( 8) 0.000001( 18) -0.000002( 28) 9 Cl -0.000007( 9) 0.000005( 19) 0.000000( 29) 10 Cl 0.000006( 10) -0.000004( 20) 0.000004( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000015984 RMS 0.000005309 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. 106 basis functions, 232 primitive gaussians, 106 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 349.1641352183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 349.1641352183 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) = -1112.33096216 A.U. after 10 cycles Convg = 0.3602D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 106 NOA= 32 NOB= 32 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 52.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56709-101.56191 -19.17067 -10.32552 -10.31122 Alpha occ. eigenvalues -- -10.20779 -9.48358 -9.47851 -7.24800 -7.24300 Alpha occ. eigenvalues -- -7.23754 -7.23722 -7.23250 -7.23204 -1.07350 Alpha occ. eigenvalues -- -0.91417 -0.83684 -0.77051 -0.69064 -0.56410 Alpha occ. eigenvalues -- -0.50553 -0.48807 -0.47675 -0.44456 -0.43308 Alpha occ. eigenvalues -- -0.41323 -0.37819 -0.34528 -0.33580 -0.32150 Alpha occ. eigenvalues -- -0.31590 -0.27516 Alpha virt. eigenvalues -- -0.05892 -0.00730 0.02470 0.08221 0.12292 Alpha virt. eigenvalues -- 0.14317 0.15637 0.17957 0.25494 0.28626 Alpha virt. eigenvalues -- 0.33806 0.38347 0.41239 0.41345 0.43334 Alpha virt. eigenvalues -- 0.45084 0.47111 0.49942 0.51013 0.53477 Alpha virt. eigenvalues -- 0.55115 0.58832 0.59380 0.63632 0.67304 Alpha virt. eigenvalues -- 0.69600 0.74102 0.76767 0.79951 0.83807 Alpha virt. eigenvalues -- 0.84132 0.85992 0.86169 0.86451 0.88163 Alpha virt. eigenvalues -- 0.91829 0.92761 0.94962 0.96266 1.01013 Alpha virt. eigenvalues -- 1.03814 1.06021 1.08724 1.12091 1.15169 Alpha virt. eigenvalues -- 1.27697 1.39164 1.46486 1.47404 1.58219 Alpha virt. eigenvalues -- 1.71245 1.75300 1.76350 1.78199 1.88666 Alpha virt. eigenvalues -- 1.90065 1.97701 2.03810 2.07890 2.14127 Alpha virt. eigenvalues -- 2.19202 2.32388 2.35022 2.45739 2.58161 Alpha virt. eigenvalues -- 2.63964 2.94052 2.94896 3.93685 4.01703 Alpha virt. eigenvalues -- 4.18611 4.27072 4.31172 4.43653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.585499 0.611239 0.334722 -0.018735 -0.021521 -0.024397 2 O 0.611239 7.914210 -0.075665 -0.000045 0.002533 0.002396 3 C 0.334722 -0.075665 5.321679 0.358944 0.358531 0.352068 4 H -0.018735 -0.000045 0.358944 0.489087 -0.018046 -0.024713 5 H -0.021521 0.002533 0.358531 -0.018046 0.493116 -0.022890 6 H -0.024397 0.002396 0.352068 -0.024713 -0.022890 0.539838 7 C 0.172149 -0.091533 -0.132766 0.001034 0.005578 0.004968 8 H -0.029005 0.001311 0.002043 0.000108 -0.000225 0.001707 9 Cl -0.038224 0.010020 0.006319 -0.000117 -0.000145 -0.000083 10 Cl -0.044936 0.001511 0.004262 0.001462 0.000250 -0.001664 7 8 9 10 1 C 0.172149 -0.029005 -0.038224 -0.044936 2 O -0.091533 0.001311 0.010020 0.001511 3 C -0.132766 0.002043 0.006319 0.004262 4 H 0.001034 0.000108 -0.000117 0.001462 5 H 0.005578 -0.000225 -0.000145 0.000250 6 H 0.004968 0.001707 -0.000083 -0.001664 7 C 5.681633 0.348015 0.207668 0.201906 8 H 0.348015 0.526534 -0.046320 -0.049114 9 Cl 0.207668 -0.046320 16.907753 -0.061102 10 Cl 0.201906 -0.049114 -0.061102 16.961652 Mulliken atomic charges: 1 1 C 0.473209 2 O -0.375977 3 C -0.530137 4 H 0.211020 5 H 0.202820 6 H 0.172769 7 C -0.398652 8 H 0.244946 9 Cl 0.014230 10 Cl -0.014228 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.473209 2 O -0.375977 3 C 0.056472 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.153706 8 H 0.000000 9 Cl 0.014230 10 Cl -0.014228 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.687577 2 O -0.566148 3 C -0.116468 4 H 0.051170 5 H 0.027175 6 H 0.024195 7 C 0.577155 8 H -0.030972 9 Cl -0.316774 10 Cl -0.336909 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.687577 2 O -0.566148 3 C -0.013928 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.546182 8 H 0.000000 9 Cl -0.316774 10 Cl -0.336909 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.4778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2666 Y= 1.4260 Z= 2.0376 Tot= 3.3650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9329 YY= -53.7483 ZZ= -47.0839 XY= -1.7634 XZ= -1.2264 YZ= -1.7129 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9888 YY= -4.8266 ZZ= 1.8378 XY= -1.7634 XZ= -1.2264 YZ= -1.7129 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5266 YYY= 5.3412 ZZZ= 1.0755 XYY= 3.9794 XXY= -1.3250 XXZ= -0.6033 XZZ= 0.2309 YZZ= 1.1101 YYZ= 0.5766 XYZ= 2.6656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.5539 YYYY= -443.3495 ZZZZ= -88.6679 XXXY= -2.2671 XXXZ= -1.9053 YYYX= -5.6752 YYYZ= -10.5146 ZZZX= 1.6959 ZZZY= 2.9690 XXYY= -172.4255 XXZZ= -116.9888 YYZZ= -90.1189 XXYZ= -1.2975 YYXZ= -3.5453 ZZXY= -0.7293 N-N= 3.491641352183D+02 E-N=-3.332890686457D+03 KE= 1.107758403565D+03 Exact polarizability: 58.861 -4.890 60.847 -1.469 0.868 38.062 Approx polarizability: 74.930 -9.443 97.590 -2.588 4.011 58.313 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001995687 -0.000371723 -0.000252240 2 8 0.001088381 0.000107289 0.000076981 3 6 0.000618966 -0.000136777 0.000106968 4 1 -0.000154055 -0.000025145 -0.000031453 5 1 0.000054893 0.000111220 -0.000026553 6 1 -0.000108590 0.000023441 -0.000003840 7 6 -0.000950584 0.000937997 0.000261963 8 1 0.000057619 -0.000069273 -0.000062082 9 17 0.000990284 -0.000455968 -0.000144635 10 17 0.000398773 -0.000121061 0.000074892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995687 RMS 0.000550953 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. 106 basis functions, 232 primitive gaussians, 106 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 349.1641352183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 349.1641352183 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) = -1112.32801217 A.U. after 10 cycles Convg = 0.3620D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 106 NOA= 32 NOB= 32 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 52.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56550-101.55574 -19.17628 -10.32424 -10.31678 Alpha occ. eigenvalues -- -10.22021 -9.48201 -9.47222 -7.24643 -7.23686 Alpha occ. eigenvalues -- -7.23597 -7.23565 -7.22614 -7.22567 -1.07907 Alpha occ. eigenvalues -- -0.91157 -0.83303 -0.77937 -0.69241 -0.56684 Alpha occ. eigenvalues -- -0.50992 -0.49132 -0.47960 -0.45219 -0.43608 Alpha occ. eigenvalues -- -0.42246 -0.38545 -0.34302 -0.33339 -0.31584 Alpha occ. eigenvalues -- -0.31112 -0.27989 Alpha virt. eigenvalues -- -0.06240 -0.00528 0.02641 0.07677 0.11190 Alpha virt. eigenvalues -- 0.13441 0.14241 0.17137 0.24814 0.28147 Alpha virt. eigenvalues -- 0.34171 0.38761 0.41363 0.41851 0.43588 Alpha virt. eigenvalues -- 0.45385 0.47538 0.49922 0.51078 0.53472 Alpha virt. eigenvalues -- 0.54504 0.58090 0.59405 0.63131 0.66815 Alpha virt. eigenvalues -- 0.69231 0.73407 0.76537 0.79879 0.83617 Alpha virt. eigenvalues -- 0.83782 0.85304 0.86198 0.86426 0.87952 Alpha virt. eigenvalues -- 0.91899 0.92019 0.94033 0.96377 1.01034 Alpha virt. eigenvalues -- 1.03874 1.05809 1.08832 1.11844 1.15154 Alpha virt. eigenvalues -- 1.27114 1.38484 1.46137 1.47253 1.57627 Alpha virt. eigenvalues -- 1.70903 1.74736 1.75813 1.77668 1.88100 Alpha virt. eigenvalues -- 1.89495 1.97075 2.03600 2.07748 2.13246 Alpha virt. eigenvalues -- 2.18500 2.31653 2.34347 2.45179 2.57582 Alpha virt. eigenvalues -- 2.63354 2.93509 2.94278 3.93142 4.01499 Alpha virt. eigenvalues -- 4.18091 4.27281 4.31319 4.43109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.584900 0.612126 0.324561 -0.018238 -0.021323 -0.023146 2 O 0.612126 7.915579 -0.076813 -0.000015 0.003112 0.002352 3 C 0.324561 -0.076813 5.337738 0.358144 0.354480 0.351398 4 H -0.018238 -0.000015 0.358144 0.496439 -0.019402 -0.024945 5 H -0.021323 0.003112 0.354480 -0.019402 0.514673 -0.023894 6 H -0.023146 0.002352 0.351398 -0.024945 -0.023894 0.542255 7 C 0.182313 -0.090765 -0.132952 0.001176 0.005677 0.005119 8 H -0.030310 0.001337 0.001957 0.000147 -0.000243 0.001747 9 Cl -0.039158 0.008424 0.006313 -0.000105 -0.000144 -0.000087 10 Cl -0.046009 0.001503 0.004671 0.001831 0.000301 -0.001619 7 8 9 10 1 C 0.182313 -0.030310 -0.039158 -0.046009 2 O -0.090765 0.001337 0.008424 0.001503 3 C -0.132952 0.001957 0.006313 0.004671 4 H 0.001176 0.000147 -0.000105 0.001831 5 H 0.005677 -0.000243 -0.000144 0.000301 6 H 0.005119 0.001747 -0.000087 -0.001619 7 C 5.665061 0.347611 0.217742 0.200527 8 H 0.347611 0.529189 -0.046169 -0.049612 9 Cl 0.217742 -0.046169 16.875208 -0.061241 10 Cl 0.200527 -0.049612 -0.061241 16.962195 Mulliken atomic charges: 1 1 C 0.474283 2 O -0.376841 3 C -0.529497 4 H 0.204967 5 H 0.186762 6 H 0.170821 7 C -0.401509 8 H 0.244346 9 Cl 0.039215 10 Cl -0.012547 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.474283 2 O -0.376841 3 C 0.033052 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.157163 8 H 0.000000 9 Cl 0.039215 10 Cl -0.012547 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.688422 2 O -0.568360 3 C -0.111671 4 H 0.045080 5 H 0.012327 6 H 0.020709 7 C 0.570170 8 H -0.031648 9 Cl -0.287474 10 Cl -0.337555 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.688422 2 O -0.568360 3 C -0.033554 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.538522 8 H 0.000000 9 Cl -0.287474 10 Cl -0.337555 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.6986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7012 Y= 1.3794 Z= 2.0235 Tot= 2.9818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2684 YY= -53.6969 ZZ= -47.0968 XY= -1.9336 XZ= -1.1591 YZ= -1.7168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7523 YY= -4.6762 ZZ= 1.9239 XY= -1.9336 XZ= -1.1591 YZ= -1.7168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6877 YYY= 5.2396 ZZZ= 1.0321 XYY= 4.8660 XXY= -1.5149 XXZ= -0.7636 XZZ= 0.6095 YZZ= 1.0641 YYZ= 0.5852 XYZ= 2.6437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -573.5803 YYYY= -443.0332 ZZZZ= -88.7350 XXXY= -4.2595 XXXZ= -0.9628 YYYX= -5.9745 YYYZ= -10.5433 ZZZX= 1.8751 ZZZY= 2.9343 XXYY= -172.5055 XXZZ= -117.2591 YYZZ= -90.0997 XXYZ= -1.3190 YYXZ= -3.5854 ZZXY= -0.7816 N-N= 3.491641352183D+02 E-N=-3.332838074437D+03 KE= 1.107757307061D+03 Exact polarizability: 58.888 -4.813 60.940 -1.471 0.857 38.089 Approx polarizability: 75.030 -9.448 97.789 -2.632 3.992 58.346 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001988676 0.000345808 0.000217588 2 8 -0.001090443 -0.000102639 -0.000075398 3 6 -0.000622373 0.000136298 -0.000080298 4 1 0.000151741 0.000027911 0.000026793 5 1 -0.000077745 -0.000129597 0.000027424 6 1 0.000107913 -0.000020828 0.000006213 7 6 0.000935727 -0.000898357 -0.000249347 8 1 -0.000050627 0.000073452 0.000066547 9 17 -0.000928916 0.000448911 0.000134014 10 17 -0.000413953 0.000119041 -0.000073535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988676 RMS 0.000542529 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. 106 basis functions, 232 primitive gaussians, 106 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 349.1641352183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 349.1641352183 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) = -1112.32844799 A.U. after 10 cycles Convg = 0.3910D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 106 NOA= 32 NOB= 32 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 52.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56909-101.55787 -19.17186 -10.32533 -10.31260 Alpha occ. eigenvalues -- -10.21397 -9.48566 -9.47436 -7.24999 -7.23966 Alpha occ. eigenvalues -- -7.23936 -7.23896 -7.22829 -7.22782 -1.07442 Alpha occ. eigenvalues -- -0.91366 -0.83568 -0.77484 -0.69171 -0.56518 Alpha occ. eigenvalues -- -0.50724 -0.48981 -0.47725 -0.44872 -0.43383 Alpha occ. eigenvalues -- -0.41755 -0.38057 -0.34602 -0.33699 -0.31777 Alpha occ. eigenvalues -- -0.31360 -0.27636 Alpha virt. eigenvalues -- -0.06037 -0.00640 0.02509 0.07883 0.11724 Alpha virt. eigenvalues -- 0.13797 0.14985 0.17498 0.25165 0.28525 Alpha virt. eigenvalues -- 0.33837 0.38377 0.41189 0.41551 0.43194 Alpha virt. eigenvalues -- 0.45264 0.47371 0.49901 0.51034 0.53441 Alpha virt. eigenvalues -- 0.54819 0.58375 0.59358 0.63418 0.67183 Alpha virt. eigenvalues -- 0.69492 0.73695 0.76678 0.79850 0.83746 Alpha virt. eigenvalues -- 0.84058 0.85524 0.86173 0.86384 0.88096 Alpha virt. eigenvalues -- 0.91907 0.92350 0.94432 0.96338 1.01048 Alpha virt. eigenvalues -- 1.03997 1.05947 1.08789 1.12047 1.15097 Alpha virt. eigenvalues -- 1.27460 1.38929 1.46306 1.47378 1.58088 Alpha virt. eigenvalues -- 1.71156 1.75122 1.76253 1.78017 1.88509 Alpha virt. eigenvalues -- 1.89838 1.97482 2.03711 2.07838 2.13707 Alpha virt. eigenvalues -- 2.18840 2.32091 2.34723 2.45515 2.58060 Alpha virt. eigenvalues -- 2.63735 2.93998 2.94796 3.93617 4.01646 Alpha virt. eigenvalues -- 4.18334 4.26992 4.31289 4.43434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.586595 0.613187 0.327978 -0.018666 -0.020900 -0.023910 2 O 0.613187 7.905142 -0.076094 -0.000056 0.002883 0.002356 3 C 0.327978 -0.076094 5.333893 0.357723 0.357509 0.350899 4 H -0.018666 -0.000056 0.357723 0.500697 -0.018717 -0.025773 5 H -0.020900 0.002883 0.357509 -0.018717 0.496308 -0.023008 6 H -0.023910 0.002356 0.350899 -0.025773 -0.023008 0.545799 7 C 0.173919 -0.090981 -0.135052 0.001225 0.005549 0.005306 8 H -0.029714 0.001272 0.002241 0.000119 -0.000230 0.001741 9 Cl -0.038501 0.009199 0.006286 -0.000112 -0.000142 -0.000085 10 Cl -0.045545 0.001515 0.004786 0.001571 0.000258 -0.001659 7 8 9 10 1 C 0.173919 -0.029714 -0.038501 -0.045545 2 O -0.090981 0.001272 0.009199 0.001515 3 C -0.135052 0.002241 0.006286 0.004786 4 H 0.001225 0.000119 -0.000112 0.001571 5 H 0.005549 -0.000230 -0.000142 0.000258 6 H 0.005306 0.001741 -0.000085 -0.001659 7 C 5.679164 0.347996 0.215528 0.196787 8 H 0.347996 0.528271 -0.045927 -0.049825 9 Cl 0.215528 -0.045927 16.880552 -0.061240 10 Cl 0.196787 -0.049825 -0.061240 16.980180 Mulliken atomic charges: 1 1 C 0.475556 2 O -0.368423 3 C -0.530169 4 H 0.201987 5 H 0.200489 6 H 0.168332 7 C -0.399441 8 H 0.244056 9 Cl 0.034440 10 Cl -0.026828 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.475556 2 O -0.368423 3 C 0.040639 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.155384 8 H 0.000000 9 Cl 0.034440 10 Cl -0.026828 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.683750 2 O -0.556383 3 C -0.112325 4 H 0.042993 5 H 0.023984 6 H 0.019178 7 C 0.578789 8 H -0.032298 9 Cl -0.293263 10 Cl -0.354425 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.683750 2 O -0.556383 3 C -0.026169 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.546491 8 H 0.000000 9 Cl -0.293263 10 Cl -0.354425 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.6018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9605 Y= 1.1101 Z= 2.0264 Tot= 3.0302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0098 YY= -53.8089 ZZ= -47.1132 XY= -1.7902 XZ= -1.1654 YZ= -1.6600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9675 YY= -4.8316 ZZ= 1.8641 XY= -1.7902 XZ= -1.1654 YZ= -1.6600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9091 YYY= 3.8520 ZZZ= 1.0185 XYY= 4.3573 XXY= -2.1678 XXZ= -0.6904 XZZ= 0.4712 YZZ= 0.8666 YYZ= 0.6074 XYZ= 2.6407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -568.9889 YYYY= -444.4377 ZZZZ= -88.8115 XXXY= -2.5887 XXXZ= -1.4219 YYYX= -5.8355 YYYZ= -10.0982 ZZZX= 1.8972 ZZZY= 3.0101 XXYY= -172.1848 XXZZ= -117.1910 YYZZ= -90.1942 XXYZ= -1.3188 YYXZ= -3.4391 ZZXY= -0.6800 N-N= 3.491641352183D+02 E-N=-3.332851900852D+03 KE= 1.107757348155D+03 Exact polarizability: 58.826 -4.898 60.932 -1.464 0.864 38.121 Approx polarizability: 74.962 -9.543 97.751 -2.608 4.104 58.402 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243196 -0.001399003 -0.000821813 2 8 0.000119026 0.001416494 0.000588191 3 6 -0.000285819 0.000113343 0.000005851 4 1 -0.000012354 -0.000055821 -0.000107338 5 1 0.000080329 -0.000028372 0.000053127 6 1 0.000005496 -0.000114540 0.000139638 7 6 0.000926044 -0.001843011 0.000451266 8 1 -0.000057424 0.000096528 -0.000028888 9 17 -0.000535039 0.000572001 0.000046026 10 17 0.000002937 0.001242382 -0.000326059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843011 RMS 0.000631061 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. 106 basis functions, 232 primitive gaussians, 106 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 349.1641352183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 349.1641352183 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) = -1112.33053359 A.U. after 10 cycles Convg = 0.3818D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 106 NOA= 32 NOB= 32 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 52.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56351-101.55978 -19.17509 -10.32443 -10.31540 Alpha occ. eigenvalues -- -10.21403 -9.47994 -9.47637 -7.24445 -7.24089 Alpha occ. eigenvalues -- -7.23386 -7.23352 -7.23034 -7.22989 -1.07815 Alpha occ. eigenvalues -- -0.91211 -0.83416 -0.77492 -0.69139 -0.56572 Alpha occ. eigenvalues -- -0.50795 -0.48968 -0.47863 -0.44827 -0.43522 Alpha occ. eigenvalues -- -0.41859 -0.38316 -0.34235 -0.33234 -0.31960 Alpha occ. eigenvalues -- -0.31321 -0.27868 Alpha virt. eigenvalues -- -0.06090 -0.00616 0.02601 0.08073 0.11729 Alpha virt. eigenvalues -- 0.13961 0.14888 0.17587 0.25140 0.28247 Alpha virt. eigenvalues -- 0.34133 0.38696 0.41366 0.41734 0.43712 Alpha virt. eigenvalues -- 0.45201 0.47310 0.50025 0.51024 0.53515 Alpha virt. eigenvalues -- 0.54784 0.58523 0.59435 0.63332 0.66955 Alpha virt. eigenvalues -- 0.69322 0.73811 0.76627 0.79998 0.83704 Alpha virt. eigenvalues -- 0.83896 0.85798 0.86092 0.86585 0.87947 Alpha virt. eigenvalues -- 0.91850 0.92445 0.94484 0.96312 1.00996 Alpha virt. eigenvalues -- 1.03700 1.05857 1.08769 1.11893 1.15228 Alpha virt. eigenvalues -- 1.27354 1.38720 1.46309 1.47282 1.57759 Alpha virt. eigenvalues -- 1.70994 1.74915 1.75913 1.77853 1.88253 Alpha virt. eigenvalues -- 1.89720 1.97294 2.03709 2.07800 2.13673 Alpha virt. eigenvalues -- 2.18854 2.31950 2.34641 2.45400 2.57683 Alpha virt. eigenvalues -- 2.63580 2.93549 2.94393 3.93209 4.01566 Alpha virt. eigenvalues -- 4.18365 4.27369 4.31197 4.43321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.583286 0.610079 0.331730 -0.018317 -0.021978 -0.023634 2 O 0.610079 7.924697 -0.076339 -0.000004 0.002744 0.002392 3 C 0.331730 -0.076339 5.325006 0.359326 0.355668 0.352562 4 H -0.018317 -0.000004 0.359326 0.484926 -0.018722 -0.023900 5 H -0.021978 0.002744 0.355668 -0.018722 0.511310 -0.023774 6 H -0.023634 0.002392 0.352562 -0.023900 -0.023774 0.536344 7 C 0.180819 -0.091270 -0.130752 0.000989 0.005708 0.004779 8 H -0.029604 0.001377 0.001756 0.000135 -0.000238 0.001710 9 Cl -0.038935 0.009229 0.006344 -0.000109 -0.000147 -0.000086 10 Cl -0.045399 0.001501 0.004148 0.001710 0.000292 -0.001627 7 8 9 10 1 C 0.180819 -0.029604 -0.038935 -0.045399 2 O -0.091270 0.001377 0.009229 0.001501 3 C -0.130752 0.001756 0.006344 0.004148 4 H 0.000989 0.000135 -0.000109 0.001710 5 H 0.005708 -0.000238 -0.000147 0.000292 6 H 0.004779 0.001710 -0.000086 -0.001627 7 C 5.667273 0.347636 0.210112 0.205462 8 H 0.347636 0.527464 -0.046575 -0.048894 9 Cl 0.210112 -0.046575 16.902266 -0.061126 10 Cl 0.205462 -0.048894 -0.061126 16.943872 Mulliken atomic charges: 1 1 C 0.471953 2 O -0.384406 3 C -0.529449 4 H 0.213966 5 H 0.189137 6 H 0.175234 7 C -0.400756 8 H 0.245234 9 Cl 0.019026 10 Cl 0.000061 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.471953 2 O -0.384406 3 C 0.048888 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.155522 8 H 0.000000 9 Cl 0.019026 10 Cl 0.000061 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.692405 2 O -0.578190 3 C -0.115773 4 H 0.053187 5 H 0.015573 6 H 0.025675 7 C 0.568447 8 H -0.030319 9 Cl -0.310902 10 Cl -0.320104 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.692405 2 O -0.578190 3 C -0.021338 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.538129 8 H 0.000000 9 Cl -0.310902 10 Cl -0.320104 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.5744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0071 Y= 1.6950 Z= 2.0347 Tot= 3.3229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1900 YY= -53.6373 ZZ= -47.0677 XY= -1.9065 XZ= -1.2201 YZ= -1.7697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7750 YY= -4.6723 ZZ= 1.8973 XY= -1.9065 XZ= -1.2201 YZ= -1.7697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3070 YYY= 6.7254 ZZZ= 1.0890 XYY= 4.4880 XXY= -0.6751 XXZ= -0.6760 XZZ= 0.3695 YZZ= 1.3071 YYZ= 0.5556 XYZ= 2.6688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -571.1103 YYYY= -441.9599 ZZZZ= -88.5923 XXXY= -3.9330 XXXZ= -1.4489 YYYX= -5.8152 YYYZ= -10.9577 ZZZX= 1.6739 ZZZY= 2.8935 XXYY= -172.7442 XXZZ= -117.0565 YYZZ= -90.0261 XXYZ= -1.2978 YYXZ= -3.6918 ZZXY= -0.8307 N-N= 3.491641352183D+02 E-N=-3.332876801536D+03 KE= 1.107758292220D+03 Exact polarizability: 58.902 -4.804 60.857 -1.475 0.860 38.030 Approx polarizability: 74.964 -9.346 97.634 -2.610 3.895 58.255 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237270 0.001409016 0.000804666 2 8 -0.000119378 -0.001448837 -0.000596563 3 6 0.000291487 -0.000139114 0.000016320 4 1 0.000011177 0.000069458 0.000103016 5 1 -0.000082749 0.000013771 -0.000051343 6 1 -0.000006175 0.000123841 -0.000137697 7 6 -0.000939870 0.001845097 -0.000436883 8 1 0.000067381 -0.000087448 0.000031566 9 17 0.000557088 -0.000594658 -0.000053861 10 17 -0.000016231 -0.001191126 0.000320779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845097 RMS 0.000632538 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. 106 basis functions, 232 primitive gaussians, 106 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 349.1641352183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 349.1641352183 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) = -1112.32794043 A.U. after 9 cycles Convg = 0.9032D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 106 NOA= 32 NOB= 32 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 52.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56608-101.55926 -19.17321 -10.32568 -10.31390 Alpha occ. eigenvalues -- -10.21484 -9.48255 -9.47578 -7.24700 -7.24035 Alpha occ. eigenvalues -- -7.23650 -7.23618 -7.22973 -7.22927 -1.07593 Alpha occ. eigenvalues -- -0.91314 -0.83508 -0.77545 -0.69214 -0.56612 Alpha occ. eigenvalues -- -0.50804 -0.49008 -0.47794 -0.44886 -0.43461 Alpha occ. eigenvalues -- -0.41891 -0.38168 -0.34388 -0.33436 -0.31909 Alpha occ. eigenvalues -- -0.31373 -0.27733 Alpha virt. eigenvalues -- -0.06052 -0.00668 0.02514 0.07713 0.11637 Alpha virt. eigenvalues -- 0.13616 0.14899 0.17459 0.25111 0.28385 Alpha virt. eigenvalues -- 0.34026 0.38567 0.41327 0.41556 0.43494 Alpha virt. eigenvalues -- 0.45205 0.47321 0.49919 0.51013 0.53421 Alpha virt. eigenvalues -- 0.54748 0.58404 0.59301 0.63347 0.67087 Alpha virt. eigenvalues -- 0.69399 0.73705 0.76603 0.79781 0.83787 Alpha virt. eigenvalues -- 0.83921 0.85632 0.86244 0.86409 0.87948 Alpha virt. eigenvalues -- 0.91847 0.92298 0.94375 0.96317 1.01036 Alpha virt. eigenvalues -- 1.03839 1.05934 1.08735 1.12030 1.15160 Alpha virt. eigenvalues -- 1.27340 1.38796 1.46255 1.47309 1.57953 Alpha virt. eigenvalues -- 1.71054 1.75005 1.76111 1.77909 1.88373 Alpha virt. eigenvalues -- 1.89753 1.97370 2.03662 2.07754 2.13617 Alpha virt. eigenvalues -- 2.18771 2.31981 2.34633 2.45416 2.57904 Alpha virt. eigenvalues -- 2.63632 2.93833 2.94631 3.93462 4.01574 Alpha virt. eigenvalues -- 4.18303 4.27191 4.31190 4.43341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.587696 0.611923 0.329036 -0.018133 -0.021143 -0.023999 2 O 0.611923 7.910317 -0.076243 -0.000073 0.002820 0.002426 3 C 0.329036 -0.076243 5.332318 0.359477 0.356423 0.349590 4 H -0.018133 -0.000073 0.359477 0.485715 -0.018161 -0.025065 5 H -0.021143 0.002820 0.356423 -0.018161 0.503850 -0.024125 6 H -0.023999 0.002426 0.349590 -0.025065 -0.024125 0.552451 7 C 0.175123 -0.091096 -0.134164 0.001172 0.005661 0.005051 8 H -0.030071 0.001384 0.002062 0.000127 -0.000242 0.001769 9 Cl -0.038715 0.009266 0.006330 -0.000110 -0.000144 -0.000088 10 Cl -0.046078 0.001484 0.004717 0.001601 0.000283 -0.001663 7 8 9 10 1 C 0.175123 -0.030071 -0.038715 -0.046078 2 O -0.091096 0.001384 0.009266 0.001484 3 C -0.134164 0.002062 0.006330 0.004717 4 H 0.001172 0.000127 -0.000110 0.001601 5 H 0.005661 -0.000242 -0.000144 0.000283 6 H 0.005051 0.001769 -0.000088 -0.001663 7 C 5.676831 0.346034 0.212813 0.202836 8 H 0.346034 0.539669 -0.047038 -0.050074 9 Cl 0.212813 -0.047038 16.890649 -0.061119 10 Cl 0.202836 -0.050074 -0.061119 16.956773 Mulliken atomic charges: 1 1 C 0.474360 2 O -0.372208 3 C -0.529546 4 H 0.213448 5 H 0.194778 6 H 0.163653 7 C -0.400261 8 H 0.236380 9 Cl 0.028155 10 Cl -0.008759 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.474360 2 O -0.372208 3 C 0.042334 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.163882 8 H 0.000000 9 Cl 0.028155 10 Cl -0.008759 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.685548 2 O -0.561887 3 C -0.112984 4 H 0.051741 5 H 0.019687 6 H 0.016067 7 C 0.574841 8 H -0.038995 9 Cl -0.301175 10 Cl -0.332844 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.685548 2 O -0.561887 3 C -0.025488 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.535846 8 H 0.000000 9 Cl -0.301175 10 Cl -0.332844 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.5867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9768 Y= 1.3984 Z= 1.8475 Tot= 3.0457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1070 YY= -53.6256 ZZ= -47.1790 XY= -1.8273 XZ= -1.1011 YZ= -1.7377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8636 YY= -4.6551 ZZ= 1.7915 XY= -1.8273 XZ= -1.1011 YZ= -1.7377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0190 YYY= 5.3407 ZZZ= 0.6029 XYY= 4.3967 XXY= -1.4356 XXZ= -1.1719 XZZ= 0.5040 YZZ= 1.0509 YYZ= 0.3003 XYZ= 2.6850 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -570.1627 YYYY= -442.5349 ZZZZ= -89.2095 XXXY= -3.2757 XXXZ= -0.7160 YYYX= -5.7119 YYYZ= -10.6447 ZZZX= 2.0543 ZZZY= 2.8538 XXYY= -172.3392 XXZZ= -117.4278 YYZZ= -90.0172 XXYZ= -1.3579 YYXZ= -3.4831 ZZXY= -0.6494 N-N= 3.491641352183D+02 E-N=-3.332848971015D+03 KE= 1.107756957223D+03 Exact polarizability: 58.862 -4.847 60.893 -1.483 0.909 38.173 Approx polarizability: 74.962 -9.442 97.770 -2.619 4.087 58.484 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093019 -0.000666710 -0.000514012 2 8 -0.000030900 0.000449232 0.000688572 3 6 -0.000111977 0.000042483 -0.000095480 4 1 -0.000042080 -0.000111787 -0.000061418 5 1 -0.000015601 0.000019119 -0.000155615 6 1 0.000086319 0.000104666 0.000110645 7 6 0.000123280 0.000449109 -0.000468729 8 1 -0.000112304 -0.000030765 0.000046301 9 17 -0.000009796 -0.000052855 0.000164355 10 17 0.000020039 -0.000202492 0.000285382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688572 RMS 0.000264341 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. 106 basis functions, 232 primitive gaussians, 106 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 349.1641352183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 349.1641352183 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) = -1112.33095968 A.U. after 9 cycles Convg = 0.8783D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 106 NOA= 32 NOB= 32 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 52.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56650-101.55838 -19.17373 -10.32409 -10.31411 Alpha occ. eigenvalues -- -10.21315 -9.48303 -9.47494 -7.24743 -7.23949 Alpha occ. eigenvalues -- -7.23701 -7.23669 -7.22890 -7.22843 -1.07665 Alpha occ. eigenvalues -- -0.91256 -0.83479 -0.77432 -0.69097 -0.56477 Alpha occ. eigenvalues -- -0.50712 -0.48929 -0.47798 -0.44805 -0.43459 Alpha occ. eigenvalues -- -0.41724 -0.38207 -0.34429 -0.33476 -0.31833 Alpha occ. eigenvalues -- -0.31339 -0.27778 Alpha virt. eigenvalues -- -0.06068 -0.00586 0.02584 0.08236 0.11827 Alpha virt. eigenvalues -- 0.14144 0.14969 0.17629 0.25194 0.28388 Alpha virt. eigenvalues -- 0.33958 0.38564 0.41341 0.41568 0.43427 Alpha virt. eigenvalues -- 0.45268 0.47326 0.50015 0.51029 0.53535 Alpha virt. eigenvalues -- 0.54851 0.58497 0.59485 0.63404 0.67054 Alpha virt. eigenvalues -- 0.69412 0.73801 0.76704 0.80069 0.83794 Alpha virt. eigenvalues -- 0.83917 0.85701 0.86198 0.86367 0.88086 Alpha virt. eigenvalues -- 0.91908 0.92503 0.94541 0.96327 1.01012 Alpha virt. eigenvalues -- 1.03857 1.05879 1.08822 1.11901 1.15156 Alpha virt. eigenvalues -- 1.27473 1.38853 1.46362 1.47349 1.57894 Alpha virt. eigenvalues -- 1.71096 1.75034 1.76055 1.77958 1.88388 Alpha virt. eigenvalues -- 1.89804 1.97404 2.03758 2.07883 2.13762 Alpha virt. eigenvalues -- 2.18922 2.32060 2.34731 2.45499 2.57838 Alpha virt. eigenvalues -- 2.63683 2.93724 2.94547 3.93365 4.01637 Alpha virt. eigenvalues -- 4.18399 4.27172 4.31292 4.43412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582054 0.611382 0.330689 -0.018850 -0.021732 -0.023545 2 O 0.611382 7.919489 -0.076192 0.000014 0.002811 0.002324 3 C 0.330689 -0.076192 5.326579 0.357589 0.356843 0.353727 4 H -0.018850 0.000014 0.357589 0.499871 -0.019286 -0.024587 5 H -0.021732 0.002811 0.356843 -0.019286 0.503656 -0.022664 6 H -0.023545 0.002324 0.353727 -0.024587 -0.022664 0.529873 7 C 0.179673 -0.091159 -0.131608 0.001036 0.005596 0.005027 8 H -0.029239 0.001266 0.001936 0.000127 -0.000226 0.001683 9 Cl -0.038715 0.009163 0.006300 -0.000111 -0.000145 -0.000082 10 Cl -0.044869 0.001530 0.004205 0.001682 0.000267 -0.001621 7 8 9 10 1 C 0.179673 -0.029239 -0.038715 -0.044869 2 O -0.091159 0.001266 0.009163 0.001530 3 C -0.131608 0.001936 0.006300 0.004205 4 H 0.001036 0.000127 -0.000111 0.001682 5 H 0.005596 -0.000226 -0.000145 0.000267 6 H 0.005027 0.001683 -0.000082 -0.001621 7 C 5.669279 0.349418 0.212908 0.199655 8 H 0.349418 0.516315 -0.045462 -0.048645 9 Cl 0.212908 -0.045462 16.892081 -0.061230 10 Cl 0.199655 -0.048645 -0.061230 16.967046 Mulliken atomic charges: 1 1 C 0.473152 2 O -0.380625 3 C -0.530068 4 H 0.202517 5 H 0.194881 6 H 0.179866 7 C -0.399825 8 H 0.252826 9 Cl 0.025295 10 Cl -0.018019 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.473152 2 O -0.380625 3 C 0.047196 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.146999 8 H 0.000000 9 Cl 0.025295 10 Cl -0.018019 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.690578 2 O -0.572678 3 C -0.115127 4 H 0.044463 5 H 0.019901 6 H 0.028747 7 C 0.572288 8 H -0.023738 9 Cl -0.302900 10 Cl -0.341532 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.690578 2 O -0.572678 3 C -0.022017 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.548550 8 H 0.000000 9 Cl -0.302900 10 Cl -0.341532 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.5889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9910 Y= 1.4067 Z= 2.2132 Tot= 3.2926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0921 YY= -53.8193 ZZ= -47.0031 XY= -1.8691 XZ= -1.2842 YZ= -1.6924 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8794 YY= -4.8478 ZZ= 1.9684 XY= -1.8691 XZ= -1.2842 YZ= -1.6924 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1994 YYY= 5.2395 ZZZ= 1.5013 XYY= 4.4487 XXY= -1.4090 XXZ= -0.1956 XZZ= 0.3375 YZZ= 1.1224 YYZ= 0.8615 XYZ= 2.6250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.9214 YYYY= -443.8452 ZZZZ= -88.2029 XXXY= -3.2438 XXXZ= -2.1526 YYYX= -5.9373 YYYZ= -10.4139 ZZZX= 1.5190 ZZZY= 3.0482 XXYY= -172.5860 XXZZ= -116.8223 YYZZ= -90.2023 XXYZ= -1.2598 YYXZ= -3.6477 ZZXY= -0.8604 N-N= 3.491641352183D+02 E-N=-3.332879784491D+03 KE= 1.107758702479D+03 Exact polarizability: 58.860 -4.857 60.888 -1.456 0.817 37.980 Approx polarizability: 74.955 -9.449 97.592 -2.599 3.915 58.176 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100641 0.000659980 0.000495044 2 8 0.000031518 -0.000447616 -0.000699214 3 6 0.000108969 -0.000073014 0.000104879 4 1 0.000043741 0.000115185 0.000053013 5 1 0.000016335 -0.000023173 0.000159156 6 1 -0.000087080 -0.000097747 -0.000089951 7 6 -0.000126882 -0.000418997 0.000460665 8 1 0.000119647 0.000036218 -0.000016698 9 17 0.000026457 0.000055087 -0.000174945 10 17 -0.000032064 0.000194076 -0.000291949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699214 RMS 0.000261829 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= 1.9382248121D-04 Isotropic polarizability= 52.61 Bohr**3. 1 2 3 1 0.588642D+02 2 -0.485130D+01 0.608913D+02 3 -0.146940D+01 0.862537D+00 0.380755D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.0643392926D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 19 D= 9.2064393854D-04 Max difference in off-diagonal hyperpolarizabilities= 8.9108623758D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.707993D+01 K= 2 block: 1 2 1 -0.202668D+02 2 -0.248033D+02 0.197329D+02 K= 3 block: 1 2 3 1 0.485828D+00 2 0.283891D+01 0.121932D+01 3 -0.709631D+01 0.241943D+02 0.512579D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.5439 -0.0022 0.0011 0.0022 6.8710 7.4437 Low frequencies --- 39.0447 81.0898 197.1906 Diagonal vibrational polarizability: 9.1903064 11.8791265 50.7752333 Diagonal vibrational hyperpolarizability: -21.0157079 103.8686753 604.9813883 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 -- 38.9420 80.8440 197.1896 Red. masses -- 3.0995 1.2713 5.7083 Frc consts -- 0.0028 0.0049 0.1308 IR Inten -- 2.9708 0.3887 3.3055 Raman Activ -- 0.5922 0.1441 1.1124 Depolar (P) -- 0.7470 0.7431 0.7482 Depolar (U) -- 0.8552 0.8526 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 2 8 -0.01 -0.13 0.20 0.01 -0.06 0.09 -0.15 0.04 -0.08 3 6 0.01 0.10 -0.21 -0.01 0.00 -0.05 0.14 0.29 -0.03 4 1 -0.04 -0.22 -0.56 0.28 0.39 0.29 0.42 0.46 0.08 5 1 0.02 0.07 0.13 -0.09 0.13 -0.59 -0.04 0.50 -0.22 6 1 0.04 0.54 -0.42 -0.19 -0.48 0.18 0.16 0.12 0.05 7 6 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.06 -0.12 0.04 8 1 0.03 -0.09 0.00 0.00 0.00 -0.01 0.07 -0.13 0.04 9 17 0.01 0.01 -0.09 -0.01 0.01 -0.03 0.17 0.04 0.03 10 17 -0.01 0.02 0.10 0.02 0.02 0.01 -0.19 -0.14 0.00 4 5 6 A A A Frequencies -- 243.8220 286.7498 366.2612 Red. masses -- 11.9414 8.4917 4.5750 Frc consts -- 0.4183 0.4114 0.3616 IR Inten -- 0.4367 1.3815 0.1539 Raman Activ -- 2.5209 4.5457 4.3576 Depolar (P) -- 0.7415 0.5274 0.2242 Depolar (U) -- 0.8516 0.6906 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.14 0.15 0.03 -0.07 -0.22 0.06 -0.11 -0.08 2 8 0.42 0.21 0.03 -0.12 -0.21 0.01 0.12 -0.12 -0.05 3 6 0.14 0.08 -0.10 0.18 0.02 0.11 0.26 0.10 0.07 4 1 0.28 0.09 -0.12 0.06 0.12 0.25 0.36 0.17 0.12 5 1 0.17 0.06 -0.30 0.09 0.12 0.30 0.02 0.36 0.26 6 1 -0.09 0.05 -0.08 0.53 -0.06 0.14 0.61 0.11 0.06 7 6 0.15 0.10 0.18 0.03 0.01 -0.32 -0.09 -0.03 0.01 8 1 0.33 0.21 0.17 -0.11 -0.03 -0.32 -0.21 -0.04 0.01 9 17 -0.15 -0.27 -0.05 0.05 -0.17 0.11 -0.19 0.11 0.00 10 17 -0.24 0.05 -0.03 -0.10 0.27 0.02 0.03 -0.06 0.01 7 8 9 A A A Frequencies -- 501.0613 585.2659 702.8628 Red. masses -- 4.4084 4.1794 3.7082 Frc consts -- 0.6521 0.8435 1.0793 IR Inten -- 13.7644 35.2786 26.7774 Raman Activ -- 3.6182 7.3843 8.7852 Depolar (P) -- 0.2878 0.2211 0.1328 Depolar (U) -- 0.4469 0.3622 0.2344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.24 0.26 -0.20 -0.15 0.06 0.01 -0.06 0.20 2 8 -0.16 -0.03 -0.14 0.24 -0.05 -0.07 0.02 0.07 -0.02 3 6 0.10 -0.07 -0.04 -0.21 0.15 0.09 0.02 -0.03 0.05 4 1 0.60 -0.19 -0.32 0.12 0.18 0.02 0.51 -0.18 -0.27 5 1 -0.07 0.13 -0.25 -0.56 0.52 0.21 -0.09 0.12 -0.22 6 1 -0.18 0.16 -0.15 0.05 0.27 0.02 -0.35 0.24 -0.08 7 6 0.06 -0.05 0.19 -0.14 -0.05 0.01 -0.01 0.15 -0.38 8 1 0.19 0.16 0.16 -0.03 -0.01 0.01 0.04 0.12 -0.37 9 17 -0.02 0.01 -0.01 0.08 -0.04 -0.01 -0.02 0.01 0.03 10 17 0.02 0.13 -0.05 0.01 0.05 -0.02 0.00 -0.07 0.06 10 11 12 A A A Frequencies -- 784.5242 831.6007 989.6064 Red. masses -- 6.1957 4.8078 1.9902 Frc consts -- 2.2467 1.9590 1.1483 IR Inten -- 96.9182 22.7480 7.6064 Raman Activ -- 4.9604 1.4631 7.2458 Depolar (P) -- 0.7497 0.7500 0.2920 Depolar (U) -- 0.8569 0.8571 0.4520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.08 0.03 -0.10 -0.05 -0.17 0.05 0.02 2 8 -0.07 -0.09 -0.05 0.00 -0.12 -0.07 0.00 0.09 0.05 3 6 0.05 -0.06 -0.04 -0.21 0.10 0.01 0.03 -0.16 -0.10 4 1 0.10 0.05 0.06 -0.33 0.17 0.12 0.27 0.07 0.08 5 1 -0.17 0.17 0.16 -0.28 0.15 0.14 -0.32 0.23 0.21 6 1 0.42 -0.07 -0.04 -0.04 0.00 0.05 0.70 -0.13 -0.13 7 6 -0.11 0.58 0.18 0.46 0.09 -0.02 0.07 -0.05 -0.03 8 1 -0.03 0.50 0.20 0.60 0.21 -0.04 0.33 0.01 -0.03 9 17 0.07 -0.06 -0.04 -0.08 0.04 0.03 0.00 0.01 0.01 10 17 0.00 -0.07 0.03 -0.01 -0.03 0.02 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1045.1394 1176.2779 1245.1614 Red. masses -- 1.7196 2.0991 1.1537 Frc consts -- 1.1067 1.7112 1.0539 IR Inten -- 2.6079 63.3657 18.7093 Raman Activ -- 1.6620 2.0245 8.5705 Depolar (P) -- 0.7117 0.6242 0.7246 Depolar (U) -- 0.8316 0.7686 0.8403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.16 0.26 -0.01 0.07 0.05 0.03 -0.03 2 8 0.00 0.01 -0.03 -0.04 0.03 0.00 -0.01 0.00 0.01 3 6 0.03 0.09 -0.12 -0.12 -0.05 -0.07 -0.02 -0.02 0.01 4 1 -0.60 0.21 0.21 0.00 0.22 0.20 0.06 0.00 0.01 5 1 0.31 -0.25 0.19 -0.45 0.29 0.31 -0.09 0.06 0.00 6 1 0.25 -0.36 0.09 0.29 -0.02 -0.08 -0.01 0.06 -0.02 7 6 -0.06 0.00 -0.05 -0.02 0.00 -0.02 -0.03 -0.08 0.01 8 1 0.17 0.22 -0.08 -0.54 -0.22 0.00 -0.03 0.97 -0.15 9 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1295.0842 1415.2846 1493.4887 Red. masses -- 1.3984 1.2504 1.0471 Frc consts -- 1.3819 1.4757 1.3760 IR Inten -- 20.8253 23.7007 11.2848 Raman Activ -- 5.4546 3.5702 12.5963 Depolar (P) -- 0.6842 0.7500 0.7467 Depolar (U) -- 0.8125 0.8571 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 -0.03 0.03 0.00 0.00 -0.02 0.00 0.01 2 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 3 6 -0.03 -0.01 0.01 -0.13 0.06 0.02 -0.03 -0.04 -0.01 4 1 0.02 0.03 0.04 0.55 -0.07 -0.30 0.16 0.44 0.45 5 1 -0.11 0.08 0.00 0.33 -0.43 0.02 0.26 -0.33 -0.06 6 1 -0.02 0.09 -0.03 0.46 -0.23 0.13 0.03 0.56 -0.28 7 6 -0.13 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.96 -0.13 0.03 0.01 0.01 0.00 -0.02 0.00 0.00 9 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1500.3582 1846.1593 3067.1350 Red. masses -- 1.0556 11.6429 1.0362 Frc consts -- 1.4001 23.3802 5.7432 IR Inten -- 12.3141 116.2900 1.3025 Raman Activ -- 14.4603 10.8422 92.1527 Depolar (P) -- 0.7499 0.5255 0.0013 Depolar (U) -- 0.8571 0.6890 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.07 0.67 0.38 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.03 -0.45 -0.25 0.00 0.00 0.00 3 6 0.02 0.00 -0.06 0.02 -0.04 -0.03 -0.04 0.03 0.01 4 1 0.36 0.17 0.05 0.02 -0.08 -0.09 0.11 -0.45 0.43 5 1 0.04 -0.07 0.71 -0.14 0.15 0.06 0.32 0.30 0.02 6 1 -0.52 -0.20 0.07 0.15 -0.15 0.04 -0.02 -0.26 -0.58 7 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 8 1 0.04 0.01 0.00 -0.14 -0.04 0.00 0.00 0.00 0.03 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3130.2225 3139.3350 3171.8267 Red. masses -- 1.0988 1.0878 1.1036 Frc consts -- 6.3432 6.3166 6.5418 IR Inten -- 3.3436 6.3187 4.9129 Raman Activ -- 37.7460 81.2065 79.5442 Depolar (P) -- 0.6431 0.2925 0.6465 Depolar (U) -- 0.7828 0.4526 0.7853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.08 0.00 -0.01 0.03 -0.05 -0.08 -0.02 4 1 -0.13 0.51 -0.45 -0.04 0.15 -0.14 -0.06 0.17 -0.17 5 1 0.04 0.03 0.02 0.05 0.04 0.01 0.66 0.60 0.04 6 1 -0.02 -0.28 -0.58 -0.01 -0.09 -0.19 0.01 0.14 0.33 7 6 0.00 0.00 -0.03 0.00 0.01 0.08 0.00 0.00 0.00 8 1 -0.01 0.04 0.30 0.02 -0.14 -0.94 0.00 0.01 0.04 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 125.96392 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 715.88610 857.566201453.71046 X 0.99988 -0.00611 -0.01412 Y 0.00620 0.99996 0.00628 Z 0.01408 -0.00636 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12099 0.10100 0.05958 Rotational constants (GHZ): 2.52099 2.10449 1.24147 Zero-point vibrational energy 174261.2 (Joules/Mol) 41.64943 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.03 116.32 283.71 350.81 412.57 (Kelvin) 526.97 720.91 842.07 1011.26 1128.75 1196.49 1423.82 1503.72 1692.40 1791.51 1863.34 2036.28 2148.79 2158.68 2656.21 4412.92 4503.69 4516.80 4563.55 Zero-point correction= 0.066373 (Hartree/Particle) Thermal correction to Energy= 0.073463 Thermal correction to Enthalpy= 0.074408 Thermal correction to Gibbs Free Energy= 0.033282 Sum of electronic and zero-point Energies= -1112.263009 Sum of electronic and thermal Energies= -1112.255919 Sum of electronic and thermal Enthalpies= -1112.254975 Sum of electronic and thermal Free Energies= -1112.296100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.099 22.715 86.556 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.406 Rotational 0.889 2.981 28.281 Vibrational 44.322 16.753 17.869 Vibration 1 0.594 1.981 5.312 Vibration 2 0.600 1.962 3.870 Vibration 3 0.637 1.844 2.159 Vibration 4 0.659 1.773 1.775 Vibration 5 0.684 1.698 1.493 Vibration 6 0.739 1.542 1.095 Vibration 7 0.856 1.248 0.655 Vibration 8 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.491206D-15 -15.308736 -35.249668 Total V=0 0.166140D+16 15.220475 35.046440 Vib (Bot) 0.261396D-28 -28.582702 -65.814103 Vib (Bot) 1 0.531355D+01 0.725385 1.670260 Vib (Bot) 2 0.254708D+01 0.406043 0.934949 Vib (Bot) 3 0.101227D+01 0.005294 0.012191 Vib (Bot) 4 0.802787D+00 -0.095400 -0.219666 Vib (Bot) 5 0.668076D+00 -0.175174 -0.403353 Vib (Bot) 6 0.498339D+00 -0.302475 -0.696475 Vib (Bot) 7 0.327701D+00 -0.484522 -1.115654 Vib (Bot) 8 0.258990D+00 -0.586718 -1.350968 Vib (V=0) 0.884117D+02 1.946510 4.482005 Vib (V=0) 1 0.583702D+01 0.766191 1.764221 Vib (V=0) 2 0.309570D+01 0.490758 1.130013 Vib (V=0) 3 0.162902D+01 0.211926 0.487977 Vib (V=0) 4 0.144576D+01 0.160097 0.368637 Vib (V=0) 5 0.133446D+01 0.125306 0.288528 Vib (V=0) 6 0.120593D+01 0.081323 0.187254 Vib (V=0) 7 0.109782D+01 0.040531 0.093326 Vib (V=0) 8 0.106309D+01 0.026572 0.061184 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.555680D+08 7.744824 17.833117 Rotational 0.338175D+06 5.529141 12.731318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005768 0.000010447 0.000007492 2 8 -0.000000556 -0.000000360 -0.000002752 3 6 -0.000000051 -0.000011637 0.000007817 4 1 -0.000001134 -0.000000368 0.000000532 5 1 -0.000000975 -0.000001574 0.000001646 6 1 -0.000000080 0.000000705 -0.000000626 7 6 0.000002764 0.000001120 -0.000015984 8 1 -0.000004329 0.000000802 -0.000001939 9 17 -0.000007430 0.000004957 0.000000157 10 17 0.000006023 -0.000004093 0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015984 RMS 0.000005309 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000006( 1) 0.000010( 11) 0.000007( 21) 2 O -0.000001( 2) 0.000000( 12) -0.000003( 22) 3 C 0.000000( 3) -0.000012( 13) 0.000008( 23) 4 H -0.000001( 4) 0.000000( 14) 0.000001( 24) 5 H -0.000001( 5) -0.000002( 15) 0.000002( 25) 6 H 0.000000( 6) 0.000001( 16) -0.000001( 26) 7 C 0.000003( 7) 0.000001( 17) -0.000016( 27) 8 H -0.000004( 8) 0.000001( 18) -0.000002( 28) 9 Cl -0.000007( 9) 0.000005( 19) 0.000000( 29) 10 Cl 0.000006( 10) -0.000004( 20) 0.000004( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000015984 RMS 0.000005309 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 --- 0.00017 0.00106 0.01177 0.02137 0.03913 Eigenvalues --- 0.04259 0.04829 0.06428 0.07986 0.08675 Eigenvalues --- 0.10466 0.10717 0.16625 0.18045 0.23506 Eigenvalues --- 0.27849 0.34562 0.35763 0.51105 0.70076 Eigenvalues --- 0.76744 0.78999 0.85491 1.73493 Angle between quadratic step and forces= 82.50 degrees. Linear search not attempted -- first point. TrRot= -0.000087 -0.000009 0.000077 0.000044 0.000033 0.000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98966 0.00001 0.00000 0.00004 0.00003 1.98969 Y1 -0.46636 0.00001 0.00000 0.00034 0.00051 -0.46585 Z1 1.06300 0.00001 0.00000 -0.00013 -0.00012 1.06287 X2 2.06394 0.00000 0.00000 0.00009 0.00010 2.06403 Y2 0.12676 0.00000 0.00000 0.00153 0.00170 0.12846 Z2 3.26267 0.00000 0.00000 -0.00046 -0.00046 3.26221 X3 4.32749 0.00000 0.00000 -0.00001 -0.00002 4.32747 Y3 -1.02238 -0.00001 0.00000 -0.00068 -0.00031 -1.02268 Z3 -0.49664 0.00001 0.00000 0.00016 0.00009 -0.49655 X4 4.81144 0.00000 0.00000 0.00070 0.00050 4.81194 Y4 0.63647 0.00000 0.00000 -0.00085 -0.00043 0.63604 Z4 -1.63726 0.00000 0.00000 0.00019 0.00011 -1.63715 X5 5.89231 0.00000 0.00000 -0.00027 -0.00021 5.89211 Y5 -1.43222 0.00000 0.00000 -0.00116 -0.00065 -1.43286 Z5 0.78380 0.00000 0.00000 0.00032 0.00020 0.78401 X6 4.03698 0.00000 0.00000 -0.00042 -0.00034 4.03665 Y6 -2.60118 0.00000 0.00000 -0.00058 -0.00023 -2.60141 Z6 -1.80256 0.00000 0.00000 0.00014 0.00008 -1.80248 X7 -0.56849 0.00000 0.00000 0.00006 0.00003 -0.56846 Y7 -0.75863 0.00000 0.00000 -0.00001 -0.00007 -0.75870 Z7 -0.34836 -0.00002 0.00000 -0.00016 -0.00007 -0.34843 X8 -0.73344 0.00000 0.00000 0.00031 0.00042 -0.73303 Y8 -2.66267 0.00000 0.00000 0.00016 0.00009 -2.66258 Z8 -1.12196 0.00000 0.00000 -0.00061 -0.00051 -1.12247 X9 -3.21054 -0.00001 0.00000 -0.00004 -0.00005 -3.21059 Y9 -0.25541 0.00000 0.00000 -0.00089 -0.00119 -0.25660 Z9 1.66372 0.00000 0.00000 -0.00001 0.00018 1.66390 X10 -0.61362 0.00001 0.00000 -0.00015 -0.00045 -0.61408 Y10 1.34539 0.00000 0.00000 0.00064 0.00057 1.34597 Z10 -3.05380 0.00000 0.00000 0.00040 0.00049 -3.05331 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001700 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.600814D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H4Cl2O1|PCUSER|12-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,1-Dichloro-2-propanone(CH3C( =O)-CHCl||0,1|C,1.0528834043,-0.2467845643,0.5625130641|O,1.0921875415 ,0.0670785194,1.7265305626|C,2.2900116621,-0.5410187209,-0.2628092063| H,2.5461049257,0.3368063604,-0.8664028537|H,3.1180775343,-0.7578976119 ,0.4147715676|H,2.1362803159,-1.376484033,-0.9538725507|C,-0.300830734 ,-0.4014513458,-0.1843436998|H,-0.3881220343,-1.4090229238,-0.59371523 98|Cl,-1.698945147,-0.1351567919,0.8804020393|Cl,-0.3247152688,0.71195 07825,-1.6160012376||Version=x86-Win32-G03RevB.04|State=1-A|HF=-1112.3 293821|RMSD=3.998e-009|RMSF=5.309e-006|Dipole=0.670521,-0.7109981,-0.7 725745|DipoleDeriv=1.0641749,-0.1658935,0.1273119,-0.0068306,0.1181897 ,0.2551942,0.2233248,0.1746963,0.8817196,-0.5819879,0.057502,-0.091244 2,-0.0035928,-0.2623405,-0.1782476,-0.0903595,-0.1051328,-0.8574713,-0 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Job cpu time: 0 days 0 hours 23 minutes 39.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 14:15:33 2010.