Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2160. 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-Chloro-2-propanone(CH3C(=O)-CH2Cl) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.46518 -0.00103 0.95913 O 0.43078 -0.00117 2.17275 C 1.74754 -0.00128 0.16509 H 1.79471 0.87668 -0.48957 H 2.5924 -0.00216 0.85568 H 1.79377 -0.87839 -0.49078 C -0.89609 -0.0014 0.24494 H -1.45151 -0.88802 0.5587 H -1.45407 0.8822 0.56258 Cl -0.86007 0.00243 -1.56433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465183 -0.001030 0.959133 2 8 0 0.430778 -0.001167 2.172753 3 6 0 1.747535 -0.001282 0.165089 4 1 0 1.794707 0.876682 -0.489566 5 1 0 2.592399 -0.002160 0.855676 6 1 0 1.793774 -0.878395 -0.490776 7 6 0 -0.896095 -0.001395 0.244944 8 1 0 -1.451513 -0.888024 0.558698 9 1 0 -1.454069 0.882196 0.562578 10 17 0 -0.860074 0.002428 -1.564331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214108 0.000000 3 C 1.508288 2.400950 0.000000 4 H 2.153309 3.117509 1.096184 0.000000 5 H 2.129731 2.531264 1.091194 1.793977 0.000000 6 H 2.153407 3.117960 1.096187 1.755077 1.794024 7 C 1.537251 2.340307 2.644836 2.924199 3.541551 8 H 2.149611 2.633384 3.342926 3.840702 4.150443 9 H 2.149622 2.631662 3.344967 3.414906 4.152337 10 Cl 2.850296 3.953747 3.128983 2.994546 4.216163 6 7 8 9 10 6 H 0.000000 7 C 2.923321 0.000000 8 H 3.410774 1.092264 0.000000 9 H 3.841578 1.092227 1.770226 0.000000 10 Cl 2.995209 1.809638 2.376964 2.377092 0.000000 Stoichiometry C3H5ClO Framework group C1[X(C3H5ClO)] 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 -1.059817 -0.114541 -0.000074 2 8 0 -2.070301 -0.787578 -0.001118 3 6 0 -1.067077 1.393730 0.000515 4 1 0 -0.536286 1.781236 -0.876821 5 1 0 -2.100694 1.743503 0.000422 6 1 0 -0.536549 1.780686 0.878256 7 6 0 0.267783 -0.889537 0.001464 8 1 0 0.295596 -1.527004 0.887976 9 1 0 0.295463 -1.530825 -0.882246 10 17 0 1.782326 0.100889 -0.000593 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3946198 2.3389997 1.8717307 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.002763819226 -0.216451365184 -0.000139200203 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.002763819226 -0.216451365184 -0.000139200203 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.002763819226 -0.216451365184 -0.000139200203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.002763819226 -0.216451365184 -0.000139200203 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.912302416480 -1.488306276168 -0.002112618315 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -3.912302416480 -1.488306276168 -0.002112618315 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -3.912302416480 -1.488306276168 -0.002112618315 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.912302416480 -1.488306276168 -0.002112618315 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.016483434818 2.633767219289 0.000973147469 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 -2.016483434818 2.633767219289 0.000973147469 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 -2.016483434818 2.633767219289 0.000973147469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.016483434818 2.633767219289 0.000973147469 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -1.013433497911 3.366047616305 -1.656951626296 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 -1.013433497911 3.366047616305 -1.656951626296 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.969735934837 3.294744118400 0.000798297663 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 -3.969735934837 3.294744118400 0.000798297663 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -1.013930951763 3.365009323617 1.659663976088 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 -1.013930951763 3.365009323617 1.659663976088 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.506035894776 -1.680980965812 0.002767152722 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 0.506035894776 -1.680980965812 0.002767152722 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 0.506035894776 -1.680980965812 0.002767152722 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.506035894776 -1.680980965812 0.002767152722 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.558595185911 -2.885620204444 1.678031588400 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 0.558595185911 -2.885620204444 1.678031588400 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.558344304874 -2.892840711819 -1.667202869134 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 0.558344304874 -2.892840711819 -1.667202869134 0.1612777588D+00 0.1000000000D+01 Atom Cl10 Shell 27 S 6 bf 71 - 71 3.368108728304 0.190652984560 -0.001120295302 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 28 SP 6 bf 72 - 75 3.368108728304 0.190652984560 -0.001120295302 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 29 SP 3 bf 76 - 79 3.368108728304 0.190652984560 -0.001120295302 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 30 SP 1 bf 80 - 83 3.368108728304 0.190652984560 -0.001120295302 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl10 Shell 31 D 1 bf 84 - 89 3.368108728304 0.190652984560 -0.001120295302 0.7500000000D+00 0.1000000000D+01 There are 89 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.0201682989 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -652.745208327 A.U. after 15 cycles Convg = 0.3678D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 18 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 172 with in-core refinement. Isotropic polarizability for W= 0.000000 42.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54737 -19.15733 -10.30017 -10.26200 -10.20096 Alpha occ. eigenvalues -- -9.46393 -7.22794 -7.21806 -7.21788 -1.05958 Alpha occ. eigenvalues -- -0.86591 -0.75955 -0.70753 -0.55099 -0.49056 Alpha occ. eigenvalues -- -0.48033 -0.45974 -0.43255 -0.41094 -0.40056 Alpha occ. eigenvalues -- -0.36795 -0.32215 -0.30755 -0.26317 Alpha virt. eigenvalues -- -0.03243 0.01703 0.09344 0.12318 0.13627 Alpha virt. eigenvalues -- 0.14609 0.16883 0.18809 0.27249 0.29794 Alpha virt. eigenvalues -- 0.39091 0.44666 0.45310 0.45555 0.51803 Alpha virt. eigenvalues -- 0.52277 0.57126 0.58139 0.62320 0.64107 Alpha virt. eigenvalues -- 0.67424 0.70980 0.72484 0.80424 0.80783 Alpha virt. eigenvalues -- 0.84722 0.86119 0.88250 0.88956 0.89795 Alpha virt. eigenvalues -- 0.92617 0.95809 0.95914 0.99910 1.03371 Alpha virt. eigenvalues -- 1.05696 1.09126 1.32324 1.34895 1.38661 Alpha virt. eigenvalues -- 1.47418 1.56022 1.73689 1.77117 1.77340 Alpha virt. eigenvalues -- 1.80473 1.88555 1.90288 1.98547 2.09031 Alpha virt. eigenvalues -- 2.11698 2.17681 2.21347 2.32671 2.35706 Alpha virt. eigenvalues -- 2.44656 2.58647 2.66735 2.93627 2.95204 Alpha virt. eigenvalues -- 3.90901 4.01767 4.22290 4.29390 4.46797 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54737 -19.15733 -10.30017 -10.26200 -10.20096 1 1 C 1S 0.00000 -0.00001 0.99293 -0.00279 -0.00138 2 2S 0.00003 0.00040 0.04880 -0.00050 -0.00033 3 2PX -0.00001 0.00004 -0.00058 -0.00009 0.00009 4 2PY 0.00001 0.00002 -0.00054 0.00010 -0.00023 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00016 -0.00260 -0.01068 0.00408 0.00437 7 3PX -0.00003 0.00325 -0.00402 0.00343 -0.00039 8 3PY 0.00007 0.00209 -0.00297 -0.00079 0.00412 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 10 4XX -0.00004 -0.00066 -0.00859 -0.00037 -0.00015 11 4YY -0.00001 -0.00030 -0.00891 -0.00021 -0.00050 12 4ZZ 0.00000 -0.00005 -0.00946 -0.00018 -0.00016 13 4XY 0.00000 -0.00049 0.00058 0.00010 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0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PZ 0.44302 57 3S 0.00000 0.48487 58 3PX 0.00000 0.00000 0.09423 59 3PY 0.00000 0.00000 0.00000 0.12243 60 3PZ 0.12345 0.00000 0.00000 0.00000 0.11084 61 4XX 0.00000 -0.00363 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00060 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00151 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.06704 0.03756 0.00012 0.02071 0.04531 68 2S 0.03491 -0.00044 0.00007 0.01997 0.03500 69 9 H 1S 0.06664 0.03760 0.00012 0.02098 0.04504 70 2S 0.03468 -0.00046 0.00007 0.02021 0.03474 71 10 Cl 1S 0.00000 -0.00003 -0.00002 0.00000 0.00000 72 2S 0.00000 0.00116 0.00064 0.00012 0.00000 73 2PX 0.00000 -0.00121 -0.00085 -0.00112 0.00000 74 2PY 0.00000 -0.00024 -0.00159 -0.00003 0.00000 75 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00023 76 3S 0.00000 -0.01381 -0.00266 0.00012 0.00000 77 3PX 0.00000 0.03183 0.01599 0.02429 0.00000 78 3PY 0.00000 0.00370 0.03795 -0.00099 0.00000 79 3PZ -0.00133 0.00000 0.00000 0.00000 0.00661 80 4S 0.00000 -0.04664 -0.01609 -0.01166 0.00000 81 4PX 0.00000 0.00516 0.00297 0.00693 0.00000 82 4PY 0.00000 -0.00731 0.02306 -0.00323 0.00000 83 4PZ -0.00657 0.00000 0.00000 0.00000 0.00290 84 5XX 0.00000 0.00472 0.00101 0.00391 0.00000 85 5YY 0.00000 -0.00035 0.00217 -0.00088 0.00000 86 5ZZ 0.00000 -0.00102 -0.00110 -0.00062 0.00000 87 5XY 0.00000 0.00140 0.00105 -0.00002 0.00000 88 5XZ 0.00067 0.00000 0.00000 0.00000 0.00090 89 5YZ 0.00034 0.00000 0.00000 0.00000 0.00044 61 62 63 64 65 61 4XX 0.00218 62 4YY -0.00012 0.00064 63 4ZZ -0.00033 0.00008 0.00118 64 4XY 0.00000 0.00000 0.00000 0.00139 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00064 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00113 0.00017 0.00288 0.00000 0.00000 68 2S -0.00261 0.00063 0.00234 0.00000 0.00000 69 9 H 1S -0.00113 0.00020 0.00283 0.00000 0.00000 70 2S -0.00261 0.00066 0.00230 0.00000 0.00000 71 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00003 0.00000 0.00000 -0.00003 0.00000 73 2PX -0.00001 -0.00001 0.00000 -0.00007 0.00000 74 2PY -0.00005 0.00001 0.00000 -0.00001 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 3S 0.00116 0.00005 -0.00021 0.00094 0.00000 77 3PX 0.00033 0.00117 -0.00046 0.00305 0.00000 78 3PY 0.00354 -0.00053 -0.00028 0.00010 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00109 80 4S 0.00028 0.00013 -0.00008 0.00007 0.00000 81 4PX -0.00050 0.00182 -0.00061 0.00055 0.00000 82 4PY 0.00343 -0.00116 -0.00074 0.00002 0.00000 83 4PZ 0.00000 0.00000 0.00000 0.00000 0.00098 84 5XX 0.00011 0.00002 -0.00003 0.00015 0.00000 85 5YY -0.00001 0.00000 0.00001 0.00001 0.00000 86 5ZZ -0.00001 0.00000 0.00000 -0.00002 0.00000 87 5XY 0.00014 0.00000 -0.00001 0.00015 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00002 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 67 68 69 70 66 4YZ 0.00175 67 8 H 1S 0.00373 0.21104 68 2S 0.00072 0.09102 0.10886 69 9 H 1S 0.00375 -0.00039 -0.00519 0.21104 70 2S 0.00073 -0.00518 -0.01217 0.09099 0.10885 71 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00010 0.00000 0.00010 73 2PX 0.00000 0.00000 0.00005 0.00000 0.00005 74 2PY 0.00000 0.00000 0.00016 0.00000 0.00016 75 2PZ 0.00000 0.00000 0.00012 0.00000 0.00011 76 3S 0.00000 -0.00014 -0.00115 -0.00014 -0.00115 77 3PX 0.00000 -0.00020 -0.00164 -0.00020 -0.00164 78 3PY 0.00000 -0.00046 -0.00617 -0.00046 -0.00621 79 3PZ 0.00062 -0.00028 -0.00466 -0.00028 -0.00460 80 4S 0.00000 -0.00047 0.00252 -0.00047 0.00252 81 4PX 0.00000 -0.00078 0.00099 -0.00079 0.00100 82 4PY 0.00000 -0.00396 -0.01162 -0.00399 -0.01172 83 4PZ 0.00066 -0.00288 -0.01093 -0.00285 -0.01081 84 5XX 0.00000 -0.00001 -0.00041 -0.00001 -0.00041 85 5YY 0.00000 0.00001 0.00018 0.00001 0.00018 86 5ZZ 0.00000 0.00000 0.00009 0.00000 0.00008 87 5XY 0.00000 0.00001 -0.00008 0.00001 -0.00008 88 5XZ -0.00003 0.00002 0.00009 0.00002 0.00009 89 5YZ -0.00001 0.00002 0.00009 0.00002 0.00009 71 72 73 74 75 71 10 Cl 1S 2.16074 72 2S -0.16511 2.38916 73 2PX 0.00000 0.00000 2.08912 74 2PY 0.00000 0.00000 0.00000 2.11160 75 2PZ 0.00000 0.00000 0.00000 0.00000 2.12837 76 3S 0.00055 -0.15097 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 -0.08492 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 -0.10393 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11813 80 4S 0.00235 -0.07437 0.00000 0.00000 0.00000 81 4PX 0.00000 0.00000 -0.01059 0.00000 0.00000 82 4PY 0.00000 0.00000 0.00000 -0.01427 0.00000 83 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01769 84 5XX 0.00006 -0.00473 0.00000 0.00000 0.00000 85 5YY 0.00006 -0.00419 0.00000 0.00000 0.00000 86 5ZZ 0.00006 -0.00375 0.00000 0.00000 0.00000 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3S 1.22116 77 3PX 0.00000 0.81443 78 3PY 0.00000 0.00000 0.96253 79 3PZ 0.00000 0.00000 0.00000 1.07350 80 4S 0.43474 0.00000 0.00000 0.00000 0.27485 81 4PX 0.00000 0.21014 0.00000 0.00000 0.00000 82 4PY 0.00000 0.00000 0.29373 0.00000 0.00000 83 4PZ 0.00000 0.00000 0.00000 0.37112 0.00000 84 5XX -0.00511 0.00000 0.00000 0.00000 -0.00753 85 5YY -0.01073 0.00000 0.00000 0.00000 -0.00338 86 5ZZ -0.01501 0.00000 0.00000 0.00000 -0.00155 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4PX 0.15927 82 4PY 0.00000 0.24114 83 4PZ 0.00000 0.00000 0.33248 84 5XX 0.00000 0.00000 0.00000 0.00449 85 5YY 0.00000 0.00000 0.00000 0.00004 0.00168 86 5ZZ 0.00000 0.00000 0.00000 -0.00021 0.00023 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 86 5ZZ 0.00154 87 5XY 0.00000 0.00357 88 5XZ 0.00000 0.00000 0.00098 89 5YZ 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.73765 3 2PX 0.72532 4 2PY 0.75256 5 2PZ 0.45718 6 3S 0.39970 7 3PX 0.06163 8 3PY 0.10147 9 3PZ 0.26896 10 4XX 0.01398 11 4YY 0.00982 12 4ZZ -0.02648 13 4XY 0.02717 14 4XZ 0.01189 15 4YZ 0.00866 16 2 O 1S 1.99258 17 2S 0.91178 18 2PX 0.98946 19 2PY 1.07913 20 2PZ 0.79414 21 3S 1.03297 22 3PX 0.50117 23 3PY 0.59485 24 3PZ 0.52518 25 4XX -0.00399 26 4YY -0.01095 27 4ZZ -0.00814 28 4XY 0.00825 29 4XZ 0.00776 30 4YZ 0.00334 31 3 C 1S 1.99188 32 2S 0.67878 33 2PX 0.74237 34 2PY 0.69305 35 2PZ 0.71906 36 3S 0.65067 37 3PX 0.36738 38 3PY 0.28632 39 3PZ 0.37300 40 4XX 0.00712 41 4YY -0.00158 42 4ZZ 0.00567 43 4XY 0.00511 44 4XZ 0.00692 45 4YZ 0.00407 46 4 H 1S 0.51702 47 2S 0.29339 48 5 H 1S 0.52178 49 2S 0.29459 50 6 H 1S 0.51703 51 2S 0.29346 52 7 C 1S 1.99212 53 2S 0.69236 54 2PX 0.59686 55 2PY 0.68514 56 2PZ 0.76616 57 3S 0.69174 58 3PX 0.25830 59 3PY 0.33573 60 3PZ 0.39557 61 4XX 0.00170 62 4YY -0.00139 63 4ZZ 0.00824 64 4XY 0.01054 65 4XZ 0.00406 66 4YZ 0.01206 67 8 H 1S 0.51993 68 2S 0.25405 69 9 H 1S 0.51994 70 2S 0.25403 71 10 Cl 1S 1.99865 72 2S 1.98793 73 2PX 1.98955 74 2PY 1.99127 75 2PZ 1.99255 76 3S 1.46241 77 3PX 1.06467 78 3PY 1.21244 79 3PZ 1.32320 80 4S 0.53669 81 4PX 0.36656 82 4PY 0.51623 83 4PZ 0.65496 84 5XX 0.00079 85 5YY -0.01426 86 5ZZ -0.02181 87 5XY 0.01057 88 5XZ 0.00276 89 5YZ 0.00148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.514232 0.563911 0.349376 -0.018454 -0.022366 -0.018501 2 O 0.563911 7.991852 -0.074476 0.001332 0.004376 0.001334 3 C 0.349376 -0.074476 5.305467 0.353929 0.350455 0.353955 4 H -0.018454 0.001332 0.353929 0.518816 -0.021723 -0.024804 5 H -0.022366 0.004376 0.350455 -0.021723 0.520689 -0.021734 6 H -0.018501 0.001334 0.353955 -0.024804 -0.021734 0.518929 7 C 0.260408 -0.074350 -0.124067 0.002413 0.006626 0.002435 8 H -0.023227 0.000060 0.003465 0.000094 -0.000111 -0.000304 9 H -0.023244 0.000091 0.003485 -0.000305 -0.000111 0.000094 10 Cl -0.040492 0.003401 0.008216 -0.000891 0.000263 -0.000916 7 8 9 10 1 C 0.260408 -0.023227 -0.023244 -0.040492 2 O -0.074350 0.000060 0.000091 0.003401 3 C -0.124067 0.003465 0.003485 0.008216 4 H 0.002413 0.000094 -0.000305 -0.000891 5 H 0.006626 -0.000111 -0.000111 0.000263 6 H 0.002435 -0.000304 0.000094 -0.000916 7 C 5.477919 0.356418 0.356416 0.184965 8 H 0.356418 0.501936 -0.022930 -0.041419 9 H 0.356416 -0.022930 0.501864 -0.041393 10 Cl 0.184965 -0.041419 -0.041393 17.004895 Mulliken atomic charges: 1 1 C 0.458358 2 O -0.417532 3 C -0.529806 4 H 0.189593 5 H 0.183635 6 H 0.189512 7 C -0.449182 8 H 0.226018 9 H 0.226032 10 Cl -0.076628 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.458358 2 O -0.417532 3 C 0.032934 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.002868 8 H 0.000000 9 H 0.000000 10 Cl -0.076628 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.779408 2 O -0.674933 3 C -0.124116 4 H 0.040089 5 H 0.018333 6 H 0.040016 7 C 0.239102 8 H 0.002030 9 H 0.002044 10 Cl -0.321974 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.779408 2 O -0.674933 3 C -0.025677 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.243176 8 H 0.000000 9 H 0.000000 10 Cl -0.321974 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 607.5430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4257 Y= 0.6195 Z= 0.0050 Tot= 0.7517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9822 YY= -34.5398 ZZ= -35.2255 XY= -3.8275 XZ= -0.0038 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7331 YY= 3.7094 ZZ= 3.0237 XY= -3.8275 XZ= -0.0038 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9765 YYY= -2.6109 ZZZ= 0.0061 XYY= 1.8158 XXY= 8.8770 XXZ= 0.0058 XZZ= -1.4663 YZZ= -2.0058 YYZ= -0.0027 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.9961 YYYY= -198.0392 ZZZZ= -46.9251 XXXY= -4.8597 XXXZ= -0.0326 YYYX= 1.3079 YYYZ= 0.0073 ZZZX= 0.0113 ZZZY= -0.0102 XXYY= -119.6713 XXZZ= -94.0877 YYZZ= -37.1035 XXYZ= -0.0140 YYXZ= -0.0042 ZZXY= 1.8795 N-N= 2.110201682989D+02 E-N=-1.964453361213D+03 KE= 6.495557372574D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54737 136.90706 2 (A)--O -19.15733 29.02800 3 (A)--O -10.30017 15.88571 4 (A)--O -10.26200 15.88508 5 (A)--O -10.20096 15.88044 6 (A)--O -9.46393 21.54758 7 (A)--O -7.22794 20.53517 8 (A)--O -7.21806 20.55272 9 (A)--O -7.21788 20.55486 10 (A)--O -1.05958 2.64126 11 (A)--O -0.86591 2.44658 12 (A)--O -0.75955 1.71266 13 (A)--O -0.70753 1.88910 14 (A)--O -0.55099 1.65674 15 (A)--O -0.49056 1.05222 16 (A)--O -0.48033 1.45623 17 (A)--O -0.45974 1.98444 18 (A)--O -0.43255 1.07701 19 (A)--O -0.41094 2.08793 20 (A)--O -0.40056 1.26358 21 (A)--O -0.36795 1.80488 22 (A)--O -0.32215 2.32980 23 (A)--O -0.30755 2.26525 24 (A)--O -0.26317 2.33357 25 (A)--V -0.03243 1.84604 26 (A)--V 0.01703 2.30935 27 (A)--V 0.09344 1.06032 28 (A)--V 0.12318 1.00903 29 (A)--V 0.13627 0.94832 30 (A)--V 0.14609 0.99233 31 (A)--V 0.16883 1.06928 32 (A)--V 0.18809 1.95606 33 (A)--V 0.27249 1.71280 34 (A)--V 0.29794 1.63468 35 (A)--V 0.39091 2.36420 36 (A)--V 0.44666 2.35487 37 (A)--V 0.45310 2.59412 38 (A)--V 0.45555 2.69583 39 (A)--V 0.51803 2.25769 40 (A)--V 0.52277 1.96097 41 (A)--V 0.57126 1.79016 42 (A)--V 0.58139 2.56248 43 (A)--V 0.62320 2.14093 44 (A)--V 0.64107 2.05788 45 (A)--V 0.67424 3.24864 46 (A)--V 0.70980 2.28676 47 (A)--V 0.72484 2.45705 48 (A)--V 0.80424 2.27357 49 (A)--V 0.80783 2.58980 50 (A)--V 0.84722 2.55396 51 (A)--V 0.86119 2.55892 52 (A)--V 0.88250 2.55412 53 (A)--V 0.88956 2.61131 54 (A)--V 0.89795 2.50418 55 (A)--V 0.92617 2.47306 56 (A)--V 0.95809 3.05270 57 (A)--V 0.95914 2.65560 58 (A)--V 0.99910 2.61533 59 (A)--V 1.03371 2.87868 60 (A)--V 1.05696 2.85838 61 (A)--V 1.09126 3.09332 62 (A)--V 1.32324 2.45642 63 (A)--V 1.34895 2.39170 64 (A)--V 1.38661 2.59240 65 (A)--V 1.47418 2.74285 66 (A)--V 1.56022 3.02279 67 (A)--V 1.73689 3.35909 68 (A)--V 1.77117 2.99635 69 (A)--V 1.77340 2.83742 70 (A)--V 1.80473 3.10774 71 (A)--V 1.88555 3.14722 72 (A)--V 1.90288 3.16791 73 (A)--V 1.98547 3.33181 74 (A)--V 2.09031 3.39134 75 (A)--V 2.11698 3.77711 76 (A)--V 2.17681 3.62029 77 (A)--V 2.21347 3.62342 78 (A)--V 2.32671 3.83306 79 (A)--V 2.35706 3.69815 80 (A)--V 2.44656 4.17982 81 (A)--V 2.58647 3.84997 82 (A)--V 2.66735 4.57244 83 (A)--V 2.93627 4.72774 84 (A)--V 2.95204 4.87715 85 (A)--V 3.90901 10.57572 86 (A)--V 4.01767 10.51597 87 (A)--V 4.22290 11.28480 88 (A)--V 4.29390 13.42308 89 (A)--V 4.46797 10.55485 Total kinetic energy from orbitals= 6.495557372574D+02 Exact polarizability: 54.066 4.987 43.167 0.000 -0.002 30.279 Approx polarizability: 79.167 16.292 60.334 0.004 -0.002 43.293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057905 -0.000036337 -0.000118238 2 8 0.000048990 0.000013168 0.000022637 3 6 -0.000181810 0.000010503 -0.000004589 4 1 0.000016572 -0.000002247 0.000019394 5 1 0.000061972 0.000000556 -0.000003742 6 1 0.000010800 0.000003162 0.000023720 7 6 -0.000005210 0.000005141 0.000080381 8 1 0.000049140 0.000069719 0.000018509 9 1 0.000042581 -0.000066757 0.000015870 10 17 0.000014871 0.000003092 -0.000053942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181810 RMS 0.000052890 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000058( 1) -0.000036( 11) -0.000118( 21) 2 O 0.000049( 2) 0.000013( 12) 0.000023( 22) 3 C -0.000182( 3) 0.000011( 13) -0.000005( 23) 4 H 0.000017( 4) -0.000002( 14) 0.000019( 24) 5 H 0.000062( 5) 0.000001( 15) -0.000004( 25) 6 H 0.000011( 6) 0.000003( 16) 0.000024( 26) 7 C -0.000005( 7) 0.000005( 17) 0.000080( 27) 8 H 0.000049( 8) 0.000070( 18) 0.000019( 28) 9 H 0.000043( 9) -0.000067( 19) 0.000016( 29) 10 Cl 0.000015( 10) 0.000003( 20) -0.000054( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000181810 RMS 0.000052890 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.0201682989 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 211.0201682989 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) = -652.744988420 A.U. after 9 cycles Convg = 0.9188D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55084 -19.15451 -10.29763 -10.26296 -10.19794 Alpha occ. eigenvalues -- -9.46743 -7.23137 -7.22159 -7.22142 -1.05651 Alpha occ. eigenvalues -- -0.86846 -0.75748 -0.70789 -0.54956 -0.49042 Alpha occ. eigenvalues -- -0.47826 -0.45861 -0.43074 -0.41099 -0.39771 Alpha occ. eigenvalues -- -0.36537 -0.32510 -0.31082 -0.26087 Alpha virt. eigenvalues -- -0.02996 0.01434 0.09364 0.12436 0.13621 Alpha virt. eigenvalues -- 0.15097 0.16985 0.18926 0.27448 0.30023 Alpha virt. eigenvalues -- 0.38606 0.44491 0.44940 0.45180 0.51678 Alpha virt. eigenvalues -- 0.52414 0.57187 0.58267 0.62392 0.64270 Alpha virt. eigenvalues -- 0.67702 0.71125 0.72636 0.80467 0.80720 Alpha virt. eigenvalues -- 0.85045 0.86194 0.88132 0.88707 0.90128 Alpha virt. eigenvalues -- 0.92669 0.95904 0.96130 0.99703 1.03231 Alpha virt. eigenvalues -- 1.05852 1.09552 1.32271 1.35091 1.38897 Alpha virt. eigenvalues -- 1.47539 1.56318 1.73851 1.77262 1.77656 Alpha virt. eigenvalues -- 1.80706 1.88745 1.90542 1.98761 2.09263 Alpha virt. eigenvalues -- 2.11658 2.17939 2.21328 2.32893 2.35951 Alpha virt. eigenvalues -- 2.44847 2.58950 2.66934 2.93933 2.95563 Alpha virt. eigenvalues -- 3.91266 4.01848 4.22360 4.29183 4.46955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.511883 0.565620 0.349962 -0.018753 -0.021914 -0.018800 2 O 0.565620 7.981702 -0.074080 0.001319 0.004259 0.001321 3 C 0.349962 -0.074080 5.305720 0.353267 0.352490 0.353293 4 H -0.018753 0.001319 0.353267 0.523598 -0.021283 -0.025613 5 H -0.021914 0.004259 0.352490 -0.021283 0.508763 -0.021293 6 H -0.018800 0.001321 0.353293 -0.025613 -0.021293 0.523709 7 C 0.256915 -0.074253 -0.126196 0.002570 0.006544 0.002592 8 H -0.022549 0.000064 0.003476 0.000093 -0.000110 -0.000309 9 H -0.022563 0.000097 0.003495 -0.000310 -0.000109 0.000093 10 Cl -0.039323 0.003425 0.008349 -0.001055 0.000225 -0.001079 7 8 9 10 1 C 0.256915 -0.022549 -0.022563 -0.039323 2 O -0.074253 0.000064 0.000097 0.003425 3 C -0.126196 0.003476 0.003495 0.008349 4 H 0.002570 0.000093 -0.000310 -0.001055 5 H 0.006544 -0.000110 -0.000109 0.000225 6 H 0.002592 -0.000309 0.000093 -0.001079 7 C 5.487691 0.356434 0.356428 0.179249 8 H 0.356434 0.501392 -0.022772 -0.041549 9 H 0.356428 -0.022772 0.501319 -0.041522 10 Cl 0.179249 -0.041549 -0.041522 17.021933 Mulliken atomic charges: 1 1 C 0.459522 2 O -0.409474 3 C -0.529776 4 H 0.186166 5 H 0.192429 6 H 0.186085 7 C -0.447973 8 H 0.225828 9 H 0.225843 10 Cl -0.088652 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.459522 2 O -0.409474 3 C 0.034905 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.003699 8 H 0.000000 9 H 0.000000 10 Cl -0.088652 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.777009 2 O -0.664424 3 C -0.123381 4 H 0.037135 5 H 0.025371 6 H 0.037063 7 C 0.245248 8 H 0.001697 9 H 0.001714 10 Cl -0.337433 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.777009 2 O -0.664424 3 C -0.023812 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.248659 8 H 0.000000 9 H 0.000000 10 Cl -0.337433 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 607.5016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1658 Y= 0.5954 Z= 0.0050 Tot= 0.6181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9210 YY= -34.5176 ZZ= -35.2533 XY= -3.8569 XZ= -0.0036 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6904 YY= 3.7131 ZZ= 2.9773 XY= -3.8569 XZ= -0.0036 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1942 YYY= -2.6134 ZZZ= 0.0061 XYY= 1.4307 XXY= 8.9144 XXZ= 0.0058 XZZ= -1.5848 YZZ= -2.0427 YYZ= -0.0027 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.7447 YYYY= -197.9370 ZZZZ= -47.0108 XXXY= -5.1874 XXXZ= -0.0315 YYYX= 1.0365 YYYZ= 0.0075 ZZZX= 0.0114 ZZZY= -0.0102 XXYY= -119.1786 XXZZ= -94.1223 YYZZ= -37.1690 XXYZ= -0.0136 YYXZ= -0.0042 ZZXY= 1.8811 N-N= 2.110201682989D+02 E-N=-1.964453409955D+03 KE= 6.495552852895D+02 Exact polarizability: 54.145 5.061 43.141 0.000 -0.002 30.310 Approx polarizability: 79.459 16.467 60.310 0.004 -0.001 43.333 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002015137 0.000413677 0.000033624 2 8 0.001894449 0.000268844 -0.000011722 3 6 0.000154301 -0.000114462 -0.000010277 4 1 -0.000141602 0.000032557 -0.000121199 5 1 0.000078148 -0.000009294 -0.000000486 6 1 -0.000142145 0.000025278 0.000120296 7 6 -0.001049276 -0.001287486 -0.000002451 8 1 0.000049020 0.000139254 -0.000064790 9 1 0.000054494 0.000134974 0.000060928 10 17 0.001117748 0.000396659 -0.000003922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002015137 RMS 0.000638355 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.0201682989 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 211.0201682989 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) = -652.745621307 A.U. after 9 cycles Convg = 0.9392D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54393 -19.16019 -10.30273 -10.26105 -10.20400 Alpha occ. eigenvalues -- -9.46045 -7.22454 -7.21453 -7.21434 -1.06267 Alpha occ. eigenvalues -- -0.86342 -0.76169 -0.70713 -0.55249 -0.49082 Alpha occ. eigenvalues -- -0.48243 -0.46122 -0.43427 -0.41078 -0.40316 Alpha occ. eigenvalues -- -0.37061 -0.31933 -0.30421 -0.26535 Alpha virt. eigenvalues -- -0.03493 0.01971 0.09299 0.12210 0.13625 Alpha virt. eigenvalues -- 0.14123 0.16789 0.18693 0.27050 0.29562 Alpha virt. eigenvalues -- 0.39558 0.44837 0.45693 0.45918 0.51930 Alpha virt. eigenvalues -- 0.52137 0.57065 0.58013 0.62250 0.63955 Alpha virt. eigenvalues -- 0.67141 0.70835 0.72330 0.80381 0.80834 Alpha virt. eigenvalues -- 0.84368 0.86034 0.88376 0.89225 0.89442 Alpha virt. eigenvalues -- 0.92591 0.95695 0.95712 1.00122 1.03512 Alpha virt. eigenvalues -- 1.05556 1.08702 1.32373 1.34706 1.38422 Alpha virt. eigenvalues -- 1.47299 1.55723 1.73525 1.76968 1.77022 Alpha virt. eigenvalues -- 1.80241 1.88365 1.90037 1.98331 2.08798 Alpha virt. eigenvalues -- 2.11739 2.17422 2.21365 2.32448 2.35460 Alpha virt. eigenvalues -- 2.44465 2.58343 2.66535 2.93314 2.94849 Alpha virt. eigenvalues -- 3.90533 4.01683 4.22213 4.29602 4.46641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.517101 0.562041 0.348823 -0.018163 -0.022824 -0.018208 2 O 0.562041 8.002082 -0.074875 0.001344 0.004497 0.001346 3 C 0.348823 -0.074875 5.305385 0.354572 0.348195 0.354597 4 H -0.018163 0.001344 0.354572 0.514061 -0.022163 -0.024005 5 H -0.022824 0.004497 0.348195 -0.022163 0.532918 -0.022174 6 H -0.018208 0.001346 0.354597 -0.024005 -0.022174 0.514176 7 C 0.263519 -0.074414 -0.121957 0.002261 0.006711 0.002282 8 H -0.023907 0.000057 0.003455 0.000096 -0.000112 -0.000300 9 H -0.023926 0.000087 0.003476 -0.000301 -0.000112 0.000095 10 Cl -0.041634 0.003379 0.008105 -0.000725 0.000303 -0.000751 7 8 9 10 1 C 0.263519 -0.023907 -0.023926 -0.041634 2 O -0.074414 0.000057 0.000087 0.003379 3 C -0.121957 0.003455 0.003476 0.008105 4 H 0.002261 0.000096 -0.000301 -0.000725 5 H 0.006711 -0.000112 -0.000112 0.000303 6 H 0.002282 -0.000300 0.000095 -0.000751 7 C 5.468964 0.356374 0.356376 0.190325 8 H 0.356374 0.502498 -0.023095 -0.041285 9 H 0.356376 -0.023095 0.502427 -0.041261 10 Cl 0.190325 -0.041285 -0.041261 16.988148 Mulliken atomic charges: 1 1 C 0.457179 2 O -0.425544 3 C -0.529775 4 H 0.193025 5 H 0.174762 6 H 0.192942 7 C -0.450441 8 H 0.226221 9 H 0.226235 10 Cl -0.064602 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.457179 2 O -0.425544 3 C 0.030953 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.002014 8 H 0.000000 9 H 0.000000 10 Cl -0.064602 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.781741 2 O -0.685457 3 C -0.124748 4 H 0.043063 5 H 0.011190 6 H 0.042988 7 C 0.232999 8 H 0.002432 9 H 0.002443 10 Cl -0.306652 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.781741 2 O -0.685457 3 C -0.027506 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.237874 8 H 0.000000 9 H 0.000000 10 Cl -0.306652 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 607.5862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6852 Y= 0.6433 Z= 0.0050 Tot= 0.9399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0451 YY= -34.5626 ZZ= -35.1980 XY= -3.7974 XZ= -0.0039 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7765 YY= 3.7060 ZZ= 3.0706 XY= -3.7974 XZ= -0.0039 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7565 YYY= -2.6097 ZZZ= 0.0062 XYY= 2.2018 XXY= 8.8360 XXZ= 0.0058 XZZ= -1.3478 YZZ= -1.9691 YYZ= -0.0027 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -535.2734 YYYY= -198.1467 ZZZZ= -46.8402 XXXY= -4.5254 XXXZ= -0.0338 YYYX= 1.5832 YYYZ= 0.0072 ZZZX= 0.0112 ZZZY= -0.0102 XXYY= -120.1711 XXZZ= -94.0549 YYZZ= -37.0388 XXYZ= -0.0144 YYXZ= -0.0042 ZZXY= 1.8780 N-N= 2.110201682989D+02 E-N=-1.964452928769D+03 KE= 6.495561380823D+02 Exact polarizability: 54.006 4.910 43.195 0.000 -0.002 30.244 Approx polarizability: 78.919 16.117 60.362 0.003 -0.002 43.253 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002279001 -0.000373102 0.000039339 2 8 -0.002017671 -0.000222129 -0.000014709 3 6 0.000060390 -0.000195788 -0.000010588 4 1 0.000096803 -0.000024461 0.000123188 5 1 -0.000163833 0.000124195 -0.000000661 6 1 0.000096143 -0.000031556 -0.000124220 7 6 0.000896296 0.001182875 -0.000007993 8 1 -0.000132229 -0.000077433 -0.000069971 9 1 -0.000126560 -0.000081565 0.000067801 10 17 -0.000988340 -0.000301036 -0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279001 RMS 0.000656151 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.0201682989 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 211.0201682989 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) = -652.744824772 A.U. after 9 cycles Convg = 0.5980D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54700 -19.15712 -10.30019 -10.26030 -10.20458 Alpha occ. eigenvalues -- -9.46359 -7.22757 -7.21773 -7.21756 -1.05922 Alpha occ. eigenvalues -- -0.86529 -0.76183 -0.70697 -0.55135 -0.48960 Alpha occ. eigenvalues -- -0.48131 -0.45977 -0.43449 -0.41074 -0.40288 Alpha occ. eigenvalues -- -0.36829 -0.32191 -0.30713 -0.26297 Alpha virt. eigenvalues -- -0.03232 0.01778 0.09350 0.12185 0.13681 Alpha virt. eigenvalues -- 0.14185 0.16738 0.18717 0.27079 0.29766 Alpha virt. eigenvalues -- 0.39007 0.44586 0.45340 0.45536 0.51842 Alpha virt. eigenvalues -- 0.52189 0.57051 0.57997 0.62478 0.64017 Alpha virt. eigenvalues -- 0.67420 0.70741 0.72497 0.80355 0.80840 Alpha virt. eigenvalues -- 0.84881 0.85987 0.88354 0.88938 0.89584 Alpha virt. eigenvalues -- 0.92519 0.95632 0.95883 0.99952 1.03397 Alpha virt. eigenvalues -- 1.05739 1.09242 1.32351 1.34697 1.38565 Alpha virt. eigenvalues -- 1.47482 1.56042 1.73684 1.77146 1.77401 Alpha virt. eigenvalues -- 1.80420 1.88469 1.90293 1.98535 2.08889 Alpha virt. eigenvalues -- 2.11815 2.17408 2.21465 2.32568 2.35535 Alpha virt. eigenvalues -- 2.44596 2.58685 2.66683 2.93673 2.95242 Alpha virt. eigenvalues -- 3.90975 4.01762 4.22150 4.29390 4.46765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.512167 0.565437 0.344243 -0.018152 -0.021854 -0.018197 2 O 0.565437 7.985260 -0.074992 0.001316 0.004703 0.001318 3 C 0.344243 -0.074992 5.315836 0.353117 0.348786 0.353141 4 H -0.018152 0.001316 0.353117 0.523895 -0.022113 -0.025379 5 H -0.021854 0.004703 0.348786 -0.022113 0.526168 -0.022124 6 H -0.018197 0.001318 0.353141 -0.025379 -0.022124 0.524003 7 C 0.264515 -0.074159 -0.125684 0.002558 0.006629 0.002579 8 H -0.022879 -0.000097 0.003512 0.000095 -0.000110 -0.000295 9 H -0.022893 -0.000067 0.003531 -0.000297 -0.000110 0.000094 10 Cl -0.040863 0.003423 0.008346 -0.000771 0.000284 -0.000796 7 8 9 10 1 C 0.264515 -0.022879 -0.022893 -0.040863 2 O -0.074159 -0.000097 -0.000067 0.003423 3 C -0.125684 0.003512 0.003531 0.008346 4 H 0.002558 0.000095 -0.000297 -0.000771 5 H 0.006629 -0.000110 -0.000110 0.000284 6 H 0.002579 -0.000295 0.000094 -0.000796 7 C 5.474962 0.357191 0.357194 0.183237 8 H 0.357191 0.494009 -0.021925 -0.041236 9 H 0.357194 -0.021925 0.493902 -0.041207 10 Cl 0.183237 -0.041236 -0.041207 17.011708 Mulliken atomic charges: 1 1 C 0.458476 2 O -0.412141 3 C -0.529835 4 H 0.185732 5 H 0.179743 6 H 0.185655 7 C -0.449022 8 H 0.231736 9 H 0.231778 10 Cl -0.082124 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.458476 2 O -0.412141 3 C 0.021295 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.014493 8 H 0.000000 9 H 0.000000 10 Cl -0.082124 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.776224 2 O -0.668135 3 C -0.120162 4 H 0.035960 5 H 0.014385 6 H 0.035889 7 C 0.238184 8 H 0.007733 9 H 0.007770 10 Cl -0.327848 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.776224 2 O -0.668135 3 C -0.033929 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.253687 8 H 0.000000 9 H 0.000000 10 Cl -0.327848 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 607.5998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4018 Y= 0.4123 Z= 0.0050 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0106 YY= -34.5890 ZZ= -35.2243 XY= -3.7552 XZ= -0.0037 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7360 YY= 3.6856 ZZ= 3.0504 XY= -3.7552 XZ= -0.0037 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7516 YYY= -3.4827 ZZZ= 0.0063 XYY= 1.9582 XXY= 8.4112 XXZ= 0.0057 XZZ= -1.4664 YZZ= -2.1866 YYZ= -0.0029 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -535.3229 YYYY= -198.6375 ZZZZ= -46.9174 XXXY= -4.4572 XXXZ= -0.0321 YYYX= 1.8001 YYYZ= 0.0076 ZZZX= 0.0115 ZZZY= -0.0106 XXYY= -119.8971 XXZZ= -94.1073 YYZZ= -37.1182 XXYZ= -0.0138 YYXZ= -0.0040 ZZXY= 1.9017 N-N= 2.110201682989D+02 E-N=-1.964442943480D+03 KE= 6.495551311564D+02 Exact polarizability: 54.143 4.960 43.135 0.000 -0.002 30.262 Approx polarizability: 79.291 16.254 60.277 0.004 -0.002 43.267 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158673 -0.001955381 0.000035707 2 8 0.000343251 0.001318182 -0.000012438 3 6 0.000095219 0.000588917 -0.000010617 4 1 -0.000022314 -0.000101323 -0.000063032 5 1 -0.000159200 -0.000005305 -0.000000456 6 1 -0.000023089 -0.000108470 0.000062224 7 6 -0.000743535 -0.000206540 -0.000004882 8 1 0.000053539 -0.000022051 -0.000170307 9 1 0.000059339 -0.000025223 0.000167126 10 17 0.000238118 0.000517194 -0.000003325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955381 RMS 0.000486553 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.0201682989 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 211.0201682989 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) = -652.745746032 A.U. after 9 cycles Convg = 0.6321D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54776 -19.15756 -10.30015 -10.26372 -10.19736 Alpha occ. eigenvalues -- -9.46428 -7.22833 -7.21839 -7.21821 -1.05995 Alpha occ. eigenvalues -- -0.86655 -0.75737 -0.70806 -0.55070 -0.49166 Alpha occ. eigenvalues -- -0.47943 -0.45973 -0.43059 -0.41116 -0.39809 Alpha occ. eigenvalues -- -0.36752 -0.32240 -0.30798 -0.26337 Alpha virt. eigenvalues -- -0.03257 0.01627 0.09223 0.12558 0.13486 Alpha virt. eigenvalues -- 0.15028 0.17115 0.18895 0.27425 0.29824 Alpha virt. eigenvalues -- 0.39165 0.44735 0.45296 0.45573 0.51755 Alpha virt. eigenvalues -- 0.52352 0.57204 0.58272 0.62180 0.64204 Alpha virt. eigenvalues -- 0.67424 0.71211 0.72479 0.80494 0.80693 Alpha virt. eigenvalues -- 0.84558 0.86256 0.88120 0.88998 0.90003 Alpha virt. eigenvalues -- 0.92720 0.95735 0.96217 0.99870 1.03349 Alpha virt. eigenvalues -- 1.05653 1.09011 1.32288 1.35102 1.38757 Alpha virt. eigenvalues -- 1.47353 1.56000 1.73691 1.77088 1.77278 Alpha virt. eigenvalues -- 1.80523 1.88641 1.90287 1.98558 2.09170 Alpha virt. eigenvalues -- 2.11581 2.17951 2.21228 2.32774 2.35879 Alpha virt. eigenvalues -- 2.44718 2.58608 2.66787 2.93577 2.95169 Alpha virt. eigenvalues -- 3.90827 4.01769 4.22427 4.29389 4.46831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.516865 0.562331 0.354082 -0.018741 -0.022847 -0.018789 2 O 0.562331 7.998501 -0.073976 0.001347 0.004057 0.001350 3 C 0.354082 -0.073976 5.295795 0.354674 0.352025 0.354701 4 H -0.018741 0.001347 0.354674 0.513793 -0.021333 -0.024237 5 H -0.022847 0.004057 0.352025 -0.021333 0.515284 -0.021345 6 H -0.018789 0.001350 0.354701 -0.024237 -0.021345 0.513912 7 C 0.256172 -0.074565 -0.122474 0.002271 0.006624 0.002293 8 H -0.023579 0.000224 0.003417 0.000094 -0.000112 -0.000313 9 H -0.023597 0.000256 0.003438 -0.000314 -0.000112 0.000094 10 Cl -0.040122 0.003380 0.008086 -0.001007 0.000243 -0.001032 7 8 9 10 1 C 0.256172 -0.023579 -0.023597 -0.040122 2 O -0.074565 0.000224 0.000256 0.003380 3 C -0.122474 0.003417 0.003438 0.008086 4 H 0.002271 0.000094 -0.000314 -0.001007 5 H 0.006624 -0.000112 -0.000112 0.000243 6 H 0.002293 -0.000313 0.000094 -0.001032 7 C 5.481255 0.355553 0.355544 0.186629 8 H 0.355553 0.510005 -0.023953 -0.041602 9 H 0.355544 -0.023953 0.509969 -0.041579 10 Cl 0.186629 -0.041602 -0.041579 16.998108 Mulliken atomic charges: 1 1 C 0.458225 2 O -0.422905 3 C -0.529769 4 H 0.193453 5 H 0.187516 6 H 0.193366 7 C -0.449301 8 H 0.220266 9 H 0.220253 10 Cl -0.071104 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.458225 2 O -0.422905 3 C 0.044566 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.008782 8 H 0.000000 9 H 0.000000 10 Cl -0.071104 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.782602 2 O -0.681730 3 C -0.128193 4 H 0.044259 5 H 0.022253 6 H 0.044184 7 C 0.240037 8 H -0.003684 9 H -0.003692 10 Cl -0.316036 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.782602 2 O -0.681730 3 C -0.017497 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.232661 8 H 0.000000 9 H 0.000000 10 Cl -0.316036 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 607.4876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4497 Y= 0.8270 Z= 0.0050 Tot= 0.9413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9538 YY= -34.4919 ZZ= -35.2274 XY= -3.8995 XZ= -0.0039 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7295 YY= 3.7325 ZZ= 2.9970 XY= -3.8995 XZ= -0.0039 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2027 YYY= -1.7390 ZZZ= 0.0059 XYY= 1.6735 XXY= 9.3421 XXZ= 0.0058 XZZ= -1.4660 YZZ= -1.8244 YYZ= -0.0025 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.6711 YYYY= -197.4543 ZZZZ= -46.9351 XXXY= -5.2604 XXXZ= -0.0332 YYYX= 0.8185 YYYZ= 0.0071 ZZZX= 0.0111 ZZZY= -0.0098 XXYY= -119.4483 XXZZ= -94.0687 YYZZ= -37.0914 XXYZ= -0.0141 YYXZ= -0.0044 ZZXY= 1.8575 N-N= 2.110201682989D+02 E-N=-1.964463461865D+03 KE= 6.495563020300D+02 Exact polarizability: 53.992 5.013 43.206 0.000 -0.002 30.293 Approx polarizability: 79.049 16.330 60.407 0.003 -0.001 43.321 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104391 0.001988678 0.000037219 2 8 -0.000440290 -0.001278239 -0.000013979 3 6 0.000101815 -0.000890509 -0.000010233 4 1 -0.000021984 0.000118523 0.000061691 5 1 0.000092730 0.000120351 -0.000000696 6 1 -0.000022412 0.000111289 -0.000062824 7 6 0.000617738 0.000116294 -0.000005507 8 1 -0.000137841 0.000069083 0.000038687 9 1 -0.000132494 0.000063758 -0.000041589 10 17 -0.000161652 -0.000419229 -0.000002768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988678 RMS 0.000493372 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.0201682989 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 211.0201682989 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) = -652.745258653 A.U. after 8 cycles Convg = 0.9006D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54738 -19.15734 -10.30018 -10.26201 -10.20097 Alpha occ. eigenvalues -- -9.46393 -7.22795 -7.21806 -7.21788 -1.05958 Alpha occ. eigenvalues -- -0.86592 -0.75956 -0.70754 -0.55101 -0.49056 Alpha occ. eigenvalues -- -0.48034 -0.45974 -0.43255 -0.41094 -0.40057 Alpha occ. eigenvalues -- -0.36795 -0.32216 -0.30756 -0.26318 Alpha virt. eigenvalues -- -0.03244 0.01702 0.09334 0.12280 0.13664 Alpha virt. eigenvalues -- 0.14605 0.16894 0.18809 0.27248 0.29794 Alpha virt. eigenvalues -- 0.39086 0.44663 0.45304 0.45567 0.51797 Alpha virt. eigenvalues -- 0.52282 0.57124 0.58139 0.62319 0.64106 Alpha virt. eigenvalues -- 0.67424 0.70980 0.72484 0.80423 0.80780 Alpha virt. eigenvalues -- 0.84721 0.86114 0.88251 0.88955 0.89796 Alpha virt. eigenvalues -- 0.92620 0.95806 0.95918 0.99910 1.03370 Alpha virt. eigenvalues -- 1.05696 1.09126 1.32324 1.34895 1.38661 Alpha virt. eigenvalues -- 1.47418 1.56022 1.73689 1.77117 1.77340 Alpha virt. eigenvalues -- 1.80472 1.88554 1.90288 1.98547 2.09031 Alpha virt. eigenvalues -- 2.11697 2.17680 2.21346 2.32671 2.35705 Alpha virt. eigenvalues -- 2.44656 2.58646 2.66734 2.93627 2.95203 Alpha virt. eigenvalues -- 3.90901 4.01767 4.22289 4.29389 4.46796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.514305 0.563872 0.349367 -0.018152 -0.022364 -0.018806 2 O 0.563872 7.991870 -0.074474 0.001282 0.004376 0.001385 3 C 0.349367 -0.074474 5.305570 0.355409 0.350461 0.352348 4 H -0.018152 0.001282 0.355409 0.509234 -0.021014 -0.024800 5 H -0.022364 0.004376 0.350461 -0.021014 0.520684 -0.022452 6 H -0.018806 0.001385 0.352348 -0.024800 -0.022452 0.528681 7 C 0.260386 -0.074345 -0.124068 0.002440 0.006626 0.002406 8 H -0.023466 0.000075 0.003571 0.000092 -0.000114 -0.000313 9 H -0.023007 0.000076 0.003381 -0.000297 -0.000108 0.000097 10 Cl -0.040492 0.003401 0.008215 -0.000993 0.000263 -0.000814 7 8 9 10 1 C 0.260386 -0.023466 -0.023007 -0.040492 2 O -0.074345 0.000075 0.000076 0.003401 3 C -0.124068 0.003571 0.003381 0.008215 4 H 0.002440 0.000092 -0.000297 -0.000993 5 H 0.006626 -0.000114 -0.000108 0.000263 6 H 0.002406 -0.000313 0.000097 -0.000814 7 C 5.478023 0.355214 0.357503 0.184964 8 H 0.355214 0.510769 -0.022929 -0.042040 9 H 0.357503 -0.022929 0.493216 -0.040777 10 Cl 0.184964 -0.042040 -0.040777 17.004880 Mulliken atomic charges: 1 1 C 0.458357 2 O -0.417517 3 C -0.529780 4 H 0.196799 5 H 0.183642 6 H 0.182267 7 C -0.449148 8 H 0.219141 9 H 0.232846 10 Cl -0.076607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.458357 2 O -0.417517 3 C 0.032928 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.002838 8 H 0.000000 9 H 0.000000 10 Cl -0.076607 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.779392 2 O -0.674917 3 C -0.124102 4 H 0.045339 5 H 0.018327 6 H 0.034739 7 C 0.239113 8 H -0.003491 9 H 0.007532 10 Cl -0.321932 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.779392 2 O -0.674917 3 C -0.025697 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.243155 8 H 0.000000 9 H 0.000000 10 Cl -0.321932 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 607.5435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4256 Y= 0.6196 Z= -0.1404 Tot= 0.7647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9817 YY= -34.5403 ZZ= -35.2264 XY= -3.8274 XZ= 0.0088 YZ= -0.0211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7323 YY= 3.7092 ZZ= 3.0231 XY= -3.8274 XZ= 0.0088 YZ= -0.0211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9763 YYY= -2.6110 ZZZ= -0.2570 XYY= 1.8154 XXY= 8.8771 XXZ= -0.2336 XZZ= -1.4663 YZZ= -2.0056 YYZ= -0.3172 XYZ= 0.0513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.9920 YYYY= -198.0423 ZZZZ= -46.9287 XXXY= -4.8592 XXXZ= -0.0190 YYYX= 1.3081 YYYZ= -0.1188 ZZZX= 0.0195 ZZZY= -0.0513 XXYY= -119.6708 XXZZ= -94.0879 YYZZ= -37.1063 XXYZ= -0.0327 YYXZ= 0.0698 ZZXY= 1.8800 N-N= 2.110201682989D+02 E-N=-1.964453143950D+03 KE= 6.495557051077D+02 Exact polarizability: 54.066 4.988 43.167 0.033 -0.018 30.278 Approx polarizability: 79.168 16.293 60.335 0.058 -0.017 43.294 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128475 0.000011432 -0.000263231 2 8 -0.000044616 0.000030528 0.000558972 3 6 0.000095117 -0.000153981 -0.000093327 4 1 -0.000160507 -0.000001221 -0.000003996 5 1 -0.000029797 0.000055138 -0.000162571 6 1 0.000114031 0.000004984 0.000006984 7 6 -0.000061981 -0.000040854 -0.000226530 8 1 -0.000078807 -0.000069068 -0.000118588 9 1 0.000000253 0.000122301 0.000001283 10 17 0.000037832 0.000040740 0.000301004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558972 RMS 0.000153026 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.0201682989 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 211.0201682989 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) = -652.745266122 A.U. after 9 cycles Convg = 0.2000D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54738 -19.15734 -10.30018 -10.26201 -10.20097 Alpha occ. eigenvalues -- -9.46394 -7.22795 -7.21806 -7.21788 -1.05958 Alpha occ. eigenvalues -- -0.86592 -0.75956 -0.70754 -0.55100 -0.49056 Alpha occ. eigenvalues -- -0.48033 -0.45974 -0.43255 -0.41094 -0.40057 Alpha occ. eigenvalues -- -0.36795 -0.32216 -0.30756 -0.26318 Alpha virt. eigenvalues -- -0.03244 0.01703 0.09335 0.12280 0.13665 Alpha virt. eigenvalues -- 0.14606 0.16893 0.18810 0.27248 0.29794 Alpha virt. eigenvalues -- 0.39086 0.44663 0.45302 0.45569 0.51801 Alpha virt. eigenvalues -- 0.52279 0.57124 0.58141 0.62320 0.64106 Alpha virt. eigenvalues -- 0.67424 0.70981 0.72484 0.80421 0.80784 Alpha virt. eigenvalues -- 0.84722 0.86114 0.88251 0.88954 0.89796 Alpha virt. eigenvalues -- 0.92621 0.95809 0.95915 0.99910 1.03370 Alpha virt. eigenvalues -- 1.05697 1.09126 1.32324 1.34895 1.38661 Alpha virt. eigenvalues -- 1.47418 1.56022 1.73689 1.77117 1.77340 Alpha virt. eigenvalues -- 1.80472 1.88555 1.90288 1.98547 2.09031 Alpha virt. eigenvalues -- 2.11698 2.17680 2.21347 2.32671 2.35705 Alpha virt. eigenvalues -- 2.44656 2.58646 2.66734 2.93627 2.95203 Alpha virt. eigenvalues -- 3.90900 4.01767 4.22289 4.29389 4.46797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.514305 0.563869 0.349365 -0.018759 -0.022366 -0.018197 2 O 0.563869 7.991890 -0.074477 0.001382 0.004376 0.001284 3 C 0.349365 -0.074477 5.305567 0.352324 0.350463 0.355436 4 H -0.018759 0.001382 0.352324 0.528561 -0.022440 -0.024799 5 H -0.022366 0.004376 0.350463 -0.022440 0.520684 -0.021025 6 H -0.018197 0.001284 0.355436 -0.024799 -0.021025 0.509339 7 C 0.260402 -0.074347 -0.124063 0.002383 0.006626 0.002461 8 H -0.022988 0.000045 0.003361 0.000097 -0.000109 -0.000295 9 H -0.023480 0.000106 0.003590 -0.000314 -0.000113 0.000092 10 Cl -0.040490 0.003401 0.008212 -0.000789 0.000263 -0.001017 7 8 9 10 1 C 0.260402 -0.022988 -0.023480 -0.040490 2 O -0.074347 0.000045 0.000106 0.003401 3 C -0.124063 0.003361 0.003590 0.008212 4 H 0.002383 0.000097 -0.000314 -0.000789 5 H 0.006626 -0.000109 -0.000113 0.000263 6 H 0.002461 -0.000295 0.000092 -0.001017 7 C 5.478003 0.357507 0.355215 0.184955 8 H 0.357507 0.493254 -0.022925 -0.040802 9 H 0.355215 -0.022925 0.510664 -0.042014 10 Cl 0.184955 -0.040802 -0.042014 17.004915 Mulliken atomic charges: 1 1 C 0.458339 2 O -0.417531 3 C -0.529779 4 H 0.182353 5 H 0.183641 6 H 0.196721 7 C -0.449143 8 H 0.232854 9 H 0.219179 10 Cl -0.076636 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.458339 2 O -0.417531 3 C 0.032937 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.002890 8 H 0.000000 9 H 0.000000 10 Cl -0.076636 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.779399 2 O -0.674941 3 C -0.124105 4 H 0.034817 5 H 0.018326 6 H 0.045270 7 C 0.239099 8 H 0.007544 9 H -0.003451 10 Cl -0.321958 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.779399 2 O -0.674941 3 C -0.025692 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.243192 8 H 0.000000 9 H 0.000000 10 Cl -0.321958 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 607.5436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4256 Y= 0.6196 Z= 0.1504 Tot= 0.7666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9822 YY= -34.5404 ZZ= -35.2257 XY= -3.8276 XZ= -0.0164 YZ= 0.0119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7328 YY= 3.7091 ZZ= 3.0237 XY= -3.8276 XZ= -0.0164 YZ= 0.0119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9760 YYY= -2.6106 ZZZ= 0.2692 XYY= 1.8154 XXY= 8.8772 XXZ= 0.2451 XZZ= -1.4663 YZZ= -2.0061 YYZ= 0.3118 XYZ= -0.0493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.9963 YYYY= -198.0440 ZZZZ= -46.9259 XXXY= -4.8602 XXXZ= -0.0463 YYYX= 1.3078 YYYZ= 0.1335 ZZZX= 0.0031 ZZZY= 0.0310 XXYY= -119.6713 XXZZ= -94.0883 YYZZ= -37.1047 XXYZ= 0.0048 YYXZ= -0.0782 ZZXY= 1.8795 N-N= 2.110201682989D+02 E-N=-1.964453226084D+03 KE= 6.495557075167D+02 Exact polarizability: 54.066 4.988 43.168 -0.033 0.013 30.277 Approx polarizability: 79.168 16.292 60.335 -0.051 0.014 43.293 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132514 0.000012873 0.000336190 2 8 -0.000046750 0.000028983 -0.000585420 3 6 0.000094974 -0.000154193 0.000072446 4 1 0.000114624 0.000012208 -0.000007630 5 1 -0.000029867 0.000055057 0.000161425 6 1 -0.000161112 -0.000008370 0.000002724 7 6 -0.000065234 -0.000041101 0.000216018 8 1 -0.000004984 0.000126413 -0.000005304 9 1 -0.000072882 -0.000073328 0.000116676 10 17 0.000038715 0.000041458 -0.000307124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585420 RMS 0.000160664 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.6276752467D-04 Isotropic polarizability= 42.50 Bohr**3. 1 2 3 1 0.540677D+02 2 0.498770D+01 0.431672D+02 3 0.138004D-03 -0.225563D-02 0.302770D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.1649883242D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 1.5169056879D-03 Max difference in off-diagonal hyperpolarizabilities= 8.0296071133D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.366692D+02 K= 2 block: 1 2 1 0.400718D+02 2 -0.142292D+02 -0.187825D+02 K= 3 block: 1 2 3 1 -0.678256D-02 2 0.271289D-01 -0.844397D-01 3 0.172954D+02 -0.808651D+01 0.190031D+00 Full mass-weighted force constant matrix: Low frequencies --- -27.2131 -0.0035 0.0017 0.0040 1.5750 6.1935 Low frequencies --- 16.7489 174.9253 217.2687 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.3048303 5.8816332 481.9570706 Diagonal vibrational hyperpolarizability: -58.1934773 -5.9132804 12.8720990 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 -- -26.9475 174.9185 217.2679 Red. masses -- 2.9769 1.0278 4.7905 Frc consts -- 0.0013 0.0185 0.1332 IR Inten -- 12.9889 0.2888 8.2930 Raman Activ -- 0.0151 0.1263 0.9501 Depolar (P) -- 0.7500 0.7500 0.4993 Depolar (U) -- 0.8571 0.8571 0.6661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.07 -0.11 0.00 2 8 0.00 0.00 0.21 0.00 0.00 -0.03 -0.04 0.06 0.00 3 6 0.00 0.00 -0.13 0.00 0.00 0.00 0.37 -0.10 0.00 4 1 -0.03 -0.05 -0.17 -0.50 -0.06 -0.33 0.45 -0.21 0.00 5 1 0.00 0.00 -0.10 0.00 0.00 0.52 0.44 0.11 0.00 6 1 0.03 0.05 -0.17 0.50 0.06 -0.33 0.45 -0.21 0.00 7 6 0.00 0.00 -0.28 0.00 0.00 0.01 0.02 -0.16 0.00 8 1 -0.02 -0.34 -0.53 0.00 0.00 0.01 0.08 -0.15 0.01 9 1 0.02 0.34 -0.53 0.00 0.00 0.01 0.08 -0.15 -0.01 10 17 0.00 0.00 0.09 0.00 0.00 0.01 -0.18 0.12 0.00 4 5 6 A A A Frequencies -- 403.9374 465.5499 488.7984 Red. masses -- 7.3388 2.1531 3.4649 Frc consts -- 0.7055 0.2749 0.4878 IR Inten -- 0.6559 0.2704 18.5296 Raman Activ -- 6.6695 0.6845 0.0553 Depolar (P) -- 0.4572 0.7499 0.3273 Depolar (U) -- 0.6275 0.8571 0.4932 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 0.00 0.00 0.00 0.29 0.12 -0.08 0.00 2 8 0.40 -0.01 0.00 0.00 0.00 -0.12 -0.10 0.27 0.00 3 6 -0.09 0.18 0.00 0.00 0.00 -0.02 -0.13 -0.09 0.00 4 1 -0.27 0.40 -0.01 0.07 -0.39 -0.16 -0.33 0.15 -0.01 5 1 -0.24 -0.25 0.00 0.00 0.00 -0.30 -0.29 -0.56 0.00 6 1 -0.27 0.41 0.01 -0.07 0.39 -0.16 -0.33 0.14 0.02 7 6 0.05 -0.06 0.00 0.00 0.00 0.04 0.13 -0.22 0.00 8 1 -0.10 -0.08 0.00 0.18 -0.37 -0.24 0.18 -0.20 0.01 9 1 -0.10 -0.07 0.00 -0.18 0.37 -0.24 0.19 -0.21 -0.01 10 17 -0.24 -0.09 0.00 0.00 0.00 -0.02 0.02 0.03 0.00 7 8 9 A A A Frequencies -- 730.1637 808.9904 820.0345 Red. masses -- 5.1181 4.3056 1.3859 Frc consts -- 1.6077 1.6602 0.5491 IR Inten -- 35.3931 26.0512 1.0031 Raman Activ -- 13.4369 7.6240 2.6932 Depolar (P) -- 0.1215 0.7363 0.7500 Depolar (U) -- 0.2166 0.8481 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.00 -0.10 -0.07 0.00 0.00 0.00 0.05 2 8 -0.01 -0.13 0.00 -0.14 -0.05 0.00 0.00 0.00 -0.01 3 6 -0.01 0.34 0.00 -0.02 0.19 0.00 0.00 0.00 0.07 4 1 0.00 0.32 0.00 0.04 0.12 0.01 0.02 -0.39 -0.10 5 1 0.02 0.44 0.00 0.06 0.44 0.00 0.00 0.00 -0.20 6 1 0.00 0.32 0.00 0.04 0.12 -0.01 -0.02 0.39 -0.10 7 6 -0.10 -0.42 0.00 0.43 0.07 0.00 0.00 0.00 -0.16 8 1 -0.03 -0.35 0.05 0.50 0.02 -0.03 -0.04 0.50 0.21 9 1 -0.03 -0.35 -0.05 0.50 0.02 0.03 0.04 -0.50 0.21 10 17 0.08 0.07 0.00 -0.07 -0.06 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 1004.1058 1056.4790 1212.7572 Red. masses -- 1.7884 1.5980 1.1675 Frc consts -- 1.0624 1.0508 1.0117 IR Inten -- 8.1104 5.4608 0.0770 Raman Activ -- 2.1100 3.2604 7.5730 Depolar (P) -- 0.7040 0.7500 0.7500 Depolar (U) -- 0.8263 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 0.00 0.00 0.16 0.00 0.00 0.11 2 8 0.07 0.06 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 3 6 -0.16 -0.08 0.00 0.00 0.00 -0.13 0.00 0.00 -0.05 4 1 0.25 -0.46 0.08 0.03 0.47 0.12 0.04 0.12 0.04 5 1 0.08 0.60 0.00 0.00 0.00 0.28 0.00 0.00 0.12 6 1 0.25 -0.46 -0.08 -0.03 -0.47 0.12 -0.04 -0.12 0.04 7 6 0.06 -0.09 0.00 0.00 0.00 -0.09 0.00 0.00 -0.02 8 1 0.00 -0.07 0.02 0.34 0.27 0.09 -0.68 0.00 0.01 9 1 0.00 -0.07 -0.02 -0.34 -0.26 0.09 0.68 0.00 0.01 10 17 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 1244.0071 1303.7903 1416.0076 Red. masses -- 3.3629 1.2275 1.3081 Frc consts -- 3.0663 1.2294 1.5453 IR Inten -- 97.6451 31.2681 37.1012 Raman Activ -- 0.1331 3.9629 4.6348 Depolar (P) -- 0.6777 0.5843 0.7386 Depolar (U) -- 0.8079 0.7376 0.8497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.33 0.00 -0.01 0.00 0.00 0.03 -0.04 0.00 2 8 0.03 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 3 6 0.13 -0.08 0.00 0.01 -0.01 0.00 -0.01 0.16 0.00 4 1 -0.19 -0.05 -0.16 -0.03 0.03 -0.01 0.08 -0.55 -0.25 5 1 -0.10 -0.76 0.00 0.01 -0.02 0.00 -0.20 -0.43 0.00 6 1 -0.19 -0.05 0.16 -0.03 0.03 0.01 0.08 -0.55 0.25 7 6 0.10 -0.09 0.00 0.13 0.00 0.00 -0.01 0.02 0.00 8 1 0.18 -0.05 0.03 -0.69 -0.08 -0.01 -0.03 -0.03 -0.03 9 1 0.18 -0.05 -0.03 -0.69 -0.08 0.01 -0.03 -0.03 0.03 10 17 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1466.3762 1487.8176 1497.0314 Red. masses -- 1.0782 1.0537 1.0488 Frc consts -- 1.3660 1.3743 1.3849 IR Inten -- 7.6877 19.2200 10.8888 Raman Activ -- 10.9605 13.5916 14.5630 Depolar (P) -- 0.7115 0.6910 0.7500 Depolar (U) -- 0.8315 0.8173 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 2 8 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.05 0.02 0.00 0.00 0.00 -0.06 4 1 0.06 -0.01 0.03 0.49 0.13 0.36 0.38 -0.30 0.06 5 1 -0.03 -0.07 0.00 -0.18 -0.41 0.00 0.00 0.00 0.73 6 1 0.06 -0.01 -0.03 0.49 0.13 -0.36 -0.38 0.30 0.06 7 6 0.02 -0.07 0.00 0.01 0.01 0.00 0.00 0.00 0.01 8 1 -0.05 0.55 0.43 -0.01 -0.07 -0.05 0.03 -0.02 -0.01 9 1 -0.05 0.55 -0.43 -0.01 -0.07 0.05 -0.03 0.01 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 -- 1818.8727 3061.9180 3107.9430 Red. masses -- 10.9424 1.0369 1.0577 Frc consts -- 21.3288 5.7279 6.0194 IR Inten -- 138.0225 0.1907 8.3407 Raman Activ -- 8.4894 95.1616 95.2825 Depolar (P) -- 0.3890 0.0045 0.0575 Depolar (U) -- 0.5601 0.0089 0.1087 Atom AN X Y Z X Y Z X Y Z 1 6 0.61 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.42 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.05 0.00 0.02 0.05 0.00 0.00 0.00 0.00 4 1 -0.10 -0.14 -0.10 -0.31 -0.22 0.52 0.00 0.00 -0.01 5 1 0.10 0.26 0.00 0.40 -0.13 0.00 0.00 0.00 0.00 6 1 -0.10 -0.14 0.10 -0.31 -0.22 -0.52 0.00 0.00 0.01 7 6 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 8 1 0.11 -0.04 -0.03 0.00 0.00 0.01 0.03 -0.40 0.59 9 1 0.11 -0.04 0.03 0.00 0.00 -0.01 0.03 -0.39 -0.58 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 -- 3120.6570 3165.5841 3175.9056 Red. masses -- 1.0987 1.1086 1.1037 Frc consts -- 6.3040 6.5453 6.5590 IR Inten -- 3.1043 0.3255 7.7254 Raman Activ -- 50.3447 59.5297 69.4090 Depolar (P) -- 0.7500 0.7500 0.6425 Depolar (U) -- 0.8571 0.8571 0.7823 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 0.00 0.00 0.09 0.00 0.00 0.00 -0.09 0.01 0.00 4 1 0.35 0.26 -0.56 0.00 0.00 -0.01 0.13 0.10 -0.24 5 1 0.00 0.00 0.02 0.00 0.00 0.00 0.86 -0.29 0.00 6 1 -0.35 -0.25 -0.56 0.00 0.00 0.00 0.13 0.10 0.24 7 6 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 8 1 0.00 0.00 0.01 -0.03 0.41 -0.57 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.03 -0.42 -0.57 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 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 92.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 214.98784 771.58675 964.20986 X 0.99908 -0.04297 0.00000 Y 0.04297 0.99908 -0.00004 Z 0.00000 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40288 0.11225 0.08983 Rotational constants (GHZ): 8.39462 2.33900 1.87173 1 imaginary frequencies ignored. Zero-point vibrational energy 198872.7 (Joules/Mol) 47.53171 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 251.67 312.60 581.18 669.82 703.27 (Kelvin) 1050.54 1163.96 1179.85 1444.68 1520.04 1744.88 1789.85 1875.86 2037.32 2109.79 2140.64 2153.89 2616.95 4405.41 4471.63 4489.92 4554.56 4569.41 Zero-point correction= 0.075747 (Hartree/Particle) Thermal correction to Energy= 0.080884 Thermal correction to Enthalpy= 0.081828 Thermal correction to Gibbs Free Energy= 0.046773 Sum of electronic and zero-point Energies= -652.669462 Sum of electronic and thermal Energies= -652.664324 Sum of electronic and thermal Enthalpies= -652.663380 Sum of electronic and thermal Free Energies= -652.698435 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.755 17.315 73.780 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.470 Rotational 0.889 2.981 26.572 Vibrational 48.978 11.353 7.738 Vibration 1 0.627 1.873 2.382 Vibration 2 0.646 1.815 1.982 Vibration 3 0.769 1.462 0.948 Vibration 4 0.823 1.326 0.750 Vibration 5 0.845 1.275 0.687 Q Log10(Q) Ln(Q) Total Bot 0.306133D-21 -21.514090 -49.538024 Total V=0 0.212253D+14 13.326853 30.686213 Vib (Bot) 0.616483D-34 -34.210079 -78.771618 Vib (Bot) 1 0.115024D+01 0.060789 0.139971 Vib (Bot) 2 0.911451D+00 -0.040267 -0.092718 Vib (Bot) 3 0.439972D+00 -0.356575 -0.821044 Vib (Bot) 4 0.363667D+00 -0.439296 -1.011516 Vib (Bot) 5 0.339567D+00 -0.469075 -1.080084 Vib (V=0) 0.427429D+01 0.630864 1.452619 Vib (V=0) 1 0.175421D+01 0.244083 0.562021 Vib (V=0) 2 0.153959D+01 0.187404 0.431515 Vib (V=0) 3 0.116601D+01 0.066704 0.153592 Vib (V=0) 4 0.111827D+01 0.048545 0.111780 Vib (V=0) 5 0.110441D+01 0.043128 0.099307 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346863D+08 7.540157 17.361854 Rotational 0.143163D+06 5.155832 11.871741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057905 -0.000036337 -0.000118238 2 8 0.000048990 0.000013168 0.000022637 3 6 -0.000181810 0.000010503 -0.000004589 4 1 0.000016572 -0.000002247 0.000019394 5 1 0.000061972 0.000000556 -0.000003742 6 1 0.000010800 0.000003162 0.000023720 7 6 -0.000005210 0.000005141 0.000080381 8 1 0.000049140 0.000069719 0.000018509 9 1 0.000042581 -0.000066757 0.000015870 10 17 0.000014871 0.000003092 -0.000053942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181810 RMS 0.000052890 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000058( 1) -0.000036( 11) -0.000118( 21) 2 O 0.000049( 2) 0.000013( 12) 0.000023( 22) 3 C -0.000182( 3) 0.000011( 13) -0.000005( 23) 4 H 0.000017( 4) -0.000002( 14) 0.000019( 24) 5 H 0.000062( 5) 0.000001( 15) -0.000004( 25) 6 H 0.000011( 6) 0.000003( 16) 0.000024( 26) 7 C -0.000005( 7) 0.000005( 17) 0.000080( 27) 8 H 0.000049( 8) 0.000070( 18) 0.000019( 28) 9 H 0.000043( 9) -0.000067( 19) 0.000016( 29) 10 Cl 0.000015( 10) 0.000003( 20) -0.000054( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000181810 RMS 0.000052890 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 --- -0.00012 0.00135 0.01211 0.02530 0.03630 Eigenvalues --- 0.04935 0.05443 0.06175 0.07020 0.09112 Eigenvalues --- 0.10544 0.11001 0.16126 0.18105 0.23735 Eigenvalues --- 0.28808 0.36428 0.49226 0.66158 0.72054 Eigenvalues --- 0.76461 0.83171 0.87341 1.67965 Eigenvalue 1 out of range, new value = 0.000123 Eigenvector: 1 X1 -0.00007 Y1 0.07053 Z1 -0.00004 X2 -0.00006 Y2 0.35969 Z2 -0.00001 X3 -0.00003 Y3 -0.13765 Z3 0.00003 X4 0.07966 Y4 -0.20079 Z4 -0.07899 X5 -0.00013 Y5 -0.14112 Z5 0.00015 X6 -0.07955 Y6 -0.20083 Z6 0.07900 X7 0.00018 Y7 -0.17746 Z7 -0.00030 X8 0.28183 Y8 -0.43483 Z8 -0.21697 X9 -0.28058 Y9 -0.43650 Z9 0.21524 X10 -0.00030 Y10 0.24151 Z10 0.00058 Angle between quadratic step and forces= 84.49 degrees. Linear search not attempted -- first point. TrRot= 0.000122 0.001157 -0.000063 -0.000095 -0.000053 -0.000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.87907 -0.00006 0.00000 -0.00029 -0.00027 0.87880 Y1 -0.00195 -0.00004 0.00000 0.00049 0.00148 -0.00046 Z1 1.81250 -0.00012 0.00000 -0.00008 -0.00009 1.81240 X2 0.81405 0.00005 0.00000 0.00018 0.00008 0.81414 Y2 -0.00221 0.00001 0.00000 0.00353 0.00453 0.00233 Z2 4.10591 0.00002 0.00000 0.00001 -0.00001 4.10589 X3 3.30236 -0.00018 0.00000 -0.00077 -0.00066 3.30170 Y3 -0.00242 0.00001 0.00000 -0.00132 -0.00079 -0.00322 Z3 0.31197 0.00000 0.00000 -0.00010 0.00001 0.31198 X4 3.39150 0.00002 0.00000 0.00012 0.00060 3.39211 Y4 1.65669 0.00000 0.00000 -0.00189 -0.00137 1.65532 Z4 -0.92515 0.00002 0.00000 -0.00073 -0.00061 -0.92576 X5 4.89892 0.00006 0.00000 -0.00015 -0.00011 4.89881 Y5 -0.00408 0.00000 0.00000 -0.00125 -0.00102 -0.00510 Z5 1.61699 0.00000 0.00000 -0.00062 -0.00042 1.61657 X6 3.38974 0.00001 0.00000 -0.00121 -0.00136 3.38838 Y6 -1.65993 0.00000 0.00000 -0.00197 -0.00146 -1.66138 Z6 -0.92743 0.00002 0.00000 0.00081 0.00093 -0.92651 X7 -1.69337 -0.00001 0.00000 0.00009 0.00019 -1.69319 Y7 -0.00264 0.00001 0.00000 -0.00173 -0.00025 -0.00289 Z7 0.46288 0.00008 0.00000 0.00018 0.00003 0.46291 X8 -2.74296 0.00005 0.00000 0.00285 0.00260 -2.74037 Y8 -1.67812 0.00007 0.00000 -0.00390 -0.00222 -1.68034 Z8 1.05579 0.00002 0.00000 -0.00166 -0.00187 1.05392 X9 -2.74779 0.00004 0.00000 -0.00237 -0.00199 -2.74978 Y9 1.66711 -0.00007 0.00000 -0.00439 -0.00272 1.66439 Z9 1.06312 0.00002 0.00000 0.00248 0.00227 1.06539 X10 -1.62530 0.00001 0.00000 0.00064 0.00092 -1.62438 Y10 0.00459 0.00000 0.00000 0.00235 0.00381 0.00840 Z10 -2.95616 -0.00005 0.00000 -0.00007 -0.00022 -2.95638 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004533 0.001800 NO RMS Displacement 0.001630 0.001200 NO Predicted change in Energy=-1.308531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H5Cl1O1|PCUSER|12-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1-Chloro-2-propanone(CH3C(=O)- CH2Cl)||0,1|C,0.4651826272,-0.001030092,0.9591328067|O,0.4307782302,-0 .0011669551,2.1727531118|C,1.747535343,-0.0012816227,0.1650893254|H,1. 7947066973,0.8766821024,-0.4895657438|H,2.5923991154,-0.0021601632,0.8 556758327|H,1.7937736462,-0.8783947233,-0.4907764333|C,-0.8960947444,- 0.0013952041,0.2449442906|H,-1.4515132954,-0.888023794,0.5586983723|H, -1.4540695002,0.8821960684,0.562578277|Cl,-0.8600742271,0.0024280978,- 1.5643313962||Version=x86-Win32-G03RevB.04|State=1-A|HF=-652.7452083|R MSD=3.678e-009|RMSF=5.289e-005|Dipole=0.1177581,-0.0017503,-0.2712805| 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WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 17 minutes 0.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 13:51:54 2010.