Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 10-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------------- 2,2-Dichloro-1-ethanol ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3848 0.27484 0.51438 C 0.13596 0.29564 0.55289 H -1.72121 1.32193 0.58149 H -1.72082 -0.25204 1.4218 Cl 0.81936 1.24934 -0.81534 Cl 0.81974 -1.3717 0.58573 H 0.47509 0.7837 1.46574 O -1.82625 -0.35432 -0.6641 H -2.79471 -0.36177 -0.65648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384795 0.274839 0.514380 2 6 0 0.135965 0.295642 0.552894 3 1 0 -1.721207 1.321932 0.581494 4 1 0 -1.720817 -0.252039 1.421802 5 17 0 0.819360 1.249336 -0.815343 6 17 0 0.819735 -1.371698 0.585729 7 1 0 0.475087 0.783695 1.465743 8 8 0 -1.826248 -0.354318 -0.664097 9 1 0 -2.794712 -0.361771 -0.656481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521390 0.000000 3 H 1.101853 2.122069 0.000000 4 H 1.101783 2.121932 1.784237 0.000000 5 Cl 2.752473 1.802396 2.900156 3.702896 0.000000 6 Cl 2.752478 1.802400 3.702979 2.899493 2.972007 7 H 2.150160 1.089263 2.428025 2.428306 2.353444 8 O 1.406957 2.398706 2.091015 2.091064 3.097389 9 H 1.940117 3.237846 2.349437 2.341912 3.960103 6 7 8 9 6 Cl 0.000000 7 H 2.353493 0.000000 8 O 3.098121 3.335781 0.000000 9 H 3.953134 4.062945 0.968523 0.000000 Stoichiometry C2H4Cl2O Framework group C1[X(C2H4Cl2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014055 1.364295 0.629510 2 6 0 0.001714 -0.156995 0.622039 3 1 0 0.874467 1.691014 1.193304 4 1 0 -0.909672 1.672384 1.192428 5 17 0 1.494427 -0.799252 -0.157671 6 17 0 -1.477421 -0.830062 -0.157568 7 1 0 0.005661 -0.530767 1.645158 8 8 0 -0.018383 1.850471 -0.690771 9 1 0 -0.038455 2.818123 -0.654953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1187450 2.7966822 1.7223660 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.026560319127 2.578144624754 1.189601328343 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.026560319127 2.578144624754 1.189601328343 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.026560319127 2.578144624754 1.189601328343 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.026560319127 2.578144624754 1.189601328343 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.003239678026 -0.296676705177 1.175482944041 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 C2 Shell 6 SP 3 bf 17 - 20 0.003239678026 -0.296676705177 1.175482944041 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 C2 Shell 7 SP 1 bf 21 - 24 0.003239678026 -0.296676705177 1.175482944041 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.003239678026 -0.296676705177 1.175482944041 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 1.652503882148 3.195552828169 2.255017003059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 1.652503882148 3.195552828169 2.255017003059 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.719031122429 3.160347431978 2.253362161243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.719031122429 3.160347431978 2.253362161243 0.1612777588D+00 0.1000000000D+01 Atom Cl5 Shell 13 S 6 bf 35 - 35 2.824057188905 -1.510366880840 -0.297955491848 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl5 Shell 14 SP 6 bf 36 - 39 2.824057188905 -1.510366880840 -0.297955491848 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl5 Shell 15 SP 3 bf 40 - 43 2.824057188905 -1.510366880840 -0.297955491848 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl5 Shell 16 SP 1 bf 44 - 47 2.824057188905 -1.510366880840 -0.297955491848 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 17 D 1 bf 48 - 53 2.824057188905 -1.510366880840 -0.297955491848 0.7500000000D+00 0.1000000000D+01 Atom Cl6 Shell 18 S 6 bf 54 - 54 -2.791920234977 -1.568589253040 -0.297759835890 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl6 Shell 19 SP 6 bf 55 - 58 -2.791920234977 -1.568589253040 -0.297759835890 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl6 Shell 20 SP 3 bf 59 - 62 -2.791920234977 -1.568589253040 -0.297759835890 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl6 Shell 21 SP 1 bf 63 - 66 -2.791920234977 -1.568589253040 -0.297759835890 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl6 Shell 22 D 1 bf 67 - 72 -2.791920234977 -1.568589253040 -0.297759835890 0.7500000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 73 - 73 0.010698340882 -1.003003630545 3.108898076279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 74 - 74 0.010698340882 -1.003003630545 3.108898076279 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 75 - 75 -0.034738295058 3.496883615032 -1.305367668916 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 O8 Shell 26 SP 3 bf 76 - 79 -0.034738295058 3.496883615032 -1.305367668916 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 O8 Shell 27 SP 1 bf 80 - 83 -0.034738295058 3.496883615032 -1.305367668916 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 84 - 89 -0.034738295058 3.496883615032 -1.305367668916 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 90 - 90 -0.072669110303 5.325481208637 -1.237680952017 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 91 - 91 -0.072669110303 5.325481208637 -1.237680952017 0.1612777588D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 204 primitive gaussians, 91 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 288.2235475220 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1074.21361574 A.U. after 13 cycles Convg = 0.2324D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 91 NOA= 29 NOB= 29 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 160 with in-core refinement. Isotropic polarizability for W= 0.000000 44.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54692-101.54690 -19.16555 -10.31388 -10.26701 Alpha occ. eigenvalues -- -9.46360 -9.46358 -7.22796 -7.22794 -7.21765 Alpha occ. eigenvalues -- -7.21763 -7.21719 -7.21717 -1.04399 -0.89902 Alpha occ. eigenvalues -- -0.81862 -0.74191 -0.61435 -0.54922 -0.49350 Alpha occ. eigenvalues -- -0.46242 -0.44960 -0.41597 -0.36688 -0.32373 Alpha occ. eigenvalues -- -0.31682 -0.30208 -0.30147 -0.28782 Alpha virt. eigenvalues -- -0.00898 0.02940 0.05436 0.10370 0.13422 Alpha virt. eigenvalues -- 0.15439 0.18449 0.19248 0.34837 0.39176 Alpha virt. eigenvalues -- 0.42353 0.42727 0.44035 0.46884 0.47989 Alpha virt. eigenvalues -- 0.50073 0.52455 0.54588 0.55059 0.61737 Alpha virt. eigenvalues -- 0.63590 0.68939 0.77809 0.81313 0.81991 Alpha virt. eigenvalues -- 0.85661 0.85896 0.87151 0.87276 0.89754 Alpha virt. eigenvalues -- 0.90281 0.95696 0.97188 0.98061 0.99455 Alpha virt. eigenvalues -- 1.03704 1.06410 1.07692 1.15206 1.31379 Alpha virt. eigenvalues -- 1.44190 1.45057 1.50446 1.65200 1.72975 Alpha virt. eigenvalues -- 1.74281 1.88516 1.89116 2.02100 2.09549 Alpha virt. eigenvalues -- 2.16095 2.24006 2.31975 2.39131 2.48646 Alpha virt. eigenvalues -- 2.59181 2.82417 3.71165 4.04774 4.27597 Alpha virt. eigenvalues -- 4.27767 4.38221 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54692-101.54690 -19.16555 -10.31388 -10.26701 1 1 C 1S 0.00000 0.00000 0.00001 0.00232 0.99302 2 2S 0.00001 0.00001 0.00028 -0.00018 0.04938 3 2PX 0.00001 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00002 0.00002 0.00006 0.00006 -0.00007 5 2PZ 0.00000 0.00000 -0.00035 0.00003 -0.00056 6 3S 0.00003 0.00004 -0.00181 0.00451 -0.01689 7 3PX -0.00003 0.00003 -0.00001 0.00002 -0.00002 8 3PY 0.00004 0.00005 0.00009 -0.00211 0.00188 9 3PZ 0.00000 0.00000 0.00086 0.00019 -0.00012 10 4XX -0.00002 -0.00002 0.00001 -0.00012 -0.00889 11 4YY -0.00003 -0.00003 0.00003 -0.00036 -0.00901 12 4ZZ -0.00001 -0.00001 0.00022 -0.00023 -0.00873 13 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0.00081 0.00073 0.00033 81 3PX -0.00022 -0.00007 0.00187 0.00039 0.00104 82 3PY -0.00014 0.00001 0.00066 0.00056 0.00106 83 3PZ -0.00004 -0.00005 -0.00016 -0.00018 -0.00046 84 4XX 0.00000 0.00000 0.00000 -0.00001 0.00005 85 4YY 0.00000 0.00000 -0.00002 -0.00002 -0.00007 86 4ZZ 0.00000 0.00000 -0.00001 -0.00002 -0.00003 87 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00001 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 90 9 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00003 91 2S -0.00001 0.00000 -0.00009 -0.00001 -0.00034 66 67 68 69 70 66 4PZ 0.27444 67 5XX 0.00000 0.00400 68 5YY 0.00000 -0.00004 0.00155 69 5ZZ 0.00000 -0.00003 0.00023 0.00159 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00220 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 7 H 1S -0.00729 -0.00001 0.00000 0.00003 0.00000 74 2S -0.02528 -0.00033 -0.00013 0.00039 -0.00004 75 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00003 0.00000 0.00000 0.00000 0.00000 77 2PX -0.00007 0.00000 0.00000 0.00000 0.00000 78 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 79 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 80 3S 0.00027 -0.00001 -0.00001 0.00000 -0.00001 81 3PX -0.00045 0.00000 0.00001 0.00000 0.00000 82 3PY 0.00009 -0.00001 -0.00001 0.00000 -0.00002 83 3PZ -0.00038 0.00000 0.00000 0.00000 0.00000 84 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 85 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00002 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XZ 0.00259 72 5YZ 0.00000 0.00078 73 7 H 1S 0.00003 0.00000 0.21491 74 2S 0.00003 -0.00002 0.09797 0.13059 75 8 O 1S 0.00000 0.00000 0.00000 0.00000 2.07473 76 2S 0.00000 0.00000 0.00000 0.00005 -0.04114 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00010 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 80 3S 0.00000 0.00000 0.00002 0.00110 -0.03996 81 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00001 0.00002 0.00103 0.00000 83 3PZ 0.00000 0.00000 0.00003 0.00027 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 -0.00038 85 4YY 0.00000 0.00000 0.00000 -0.00004 -0.00071 86 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00044 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 9 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00109 91 2S 0.00000 0.00000 0.00000 -0.00020 0.00100 76 77 78 79 80 76 2S 0.50403 77 2PX 0.00000 0.84405 78 2PY 0.00000 0.00000 0.57683 79 2PZ 0.00000 0.00000 0.00000 0.60484 80 3S 0.43344 0.00000 0.00000 0.00000 0.74607 81 3PX 0.00000 0.31437 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.15992 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.18259 0.00000 84 4XX -0.00568 0.00000 0.00000 0.00000 -0.00715 85 4YY 0.00656 0.00000 0.00000 0.00000 0.00248 86 4ZZ -0.00308 0.00000 0.00000 0.00000 -0.01311 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 9 H 1S 0.01925 0.00004 0.08925 0.00026 0.00337 91 2S -0.01295 0.00001 0.02604 0.00006 -0.05474 81 82 83 84 85 81 3PX 0.46804 82 3PY 0.00000 0.17956 83 3PZ 0.00000 0.00000 0.22292 84 4XX 0.00000 0.00000 0.00000 0.00040 85 4YY 0.00000 0.00000 0.00000 -0.00011 0.00360 86 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00012 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 9 H 1S 0.00004 0.10091 0.00072 -0.00060 0.01392 91 2S 0.00002 0.04770 0.00033 -0.00017 0.00574 86 87 88 89 90 86 4ZZ 0.00299 87 4XY 0.00000 0.00077 88 4XZ 0.00000 0.00000 0.00128 89 4YZ 0.00000 0.00000 0.00000 0.00175 90 9 H 1S -0.00026 0.00001 0.00000 0.00030 0.19697 91 2S -0.00034 0.00000 0.00000 0.00003 0.06188 91 91 2S 0.05770 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.69274 3 2PX 0.75477 4 2PY 0.67828 5 2PZ 0.62039 6 3S 0.50964 7 3PX 0.31642 8 3PY 0.22607 9 3PZ 0.17288 10 4XX 0.00500 11 4YY -0.00111 12 4ZZ 0.00849 13 4XY 0.00496 14 4XZ 0.02260 15 4YZ 0.01234 16 2 C 1S 1.99229 17 2S 0.69909 18 2PX 0.53556 19 2PY 0.71804 20 2PZ 0.70152 21 3S 0.70111 22 3PX 0.28934 23 3PY 0.28528 24 3PZ 0.34701 25 4XX 0.00546 26 4YY 0.00075 27 4ZZ 0.00838 28 4XY 0.01232 29 4XZ 0.01043 30 4YZ 0.00736 31 3 H 1S 0.53281 32 2S 0.31402 33 4 H 1S 0.53283 34 2S 0.31403 35 5 Cl 1S 1.99865 36 2S 1.98795 37 2PX 1.98945 38 2PY 1.99195 39 2PZ 1.99183 40 3S 1.46980 41 3PX 1.05037 42 3PY 1.28237 43 3PZ 1.26135 44 4S 0.52624 45 4PX 0.33700 46 4PY 0.58374 47 4PZ 0.56329 48 5XX 0.00074 49 5YY -0.01847 50 5ZZ -0.01737 51 5XY 0.00624 52 5XZ 0.00783 53 5YZ 0.00202 54 6 Cl 1S 1.99865 55 2S 1.98795 56 2PX 1.98950 57 2PY 1.99190 58 2PZ 1.99183 59 3S 1.46978 60 3PX 1.05510 61 3PY 1.27761 62 3PZ 1.26137 63 4S 0.52628 64 4PX 0.34209 65 4PY 0.57877 66 4PZ 0.56336 67 5XX 0.00020 68 5YY -0.01817 69 5ZZ -0.01738 70 5XY 0.00649 71 5XZ 0.00770 72 5YZ 0.00214 73 7 H 1S 0.52607 74 2S 0.24217 75 8 O 1S 1.99246 76 2S 0.90122 77 2PX 1.16378 78 2PY 0.86588 79 2PZ 0.89555 80 3S 0.98089 81 3PX 0.76177 82 3PY 0.48283 83 3PZ 0.51147 84 4XX -0.01372 85 4YY 0.02953 86 4ZZ 0.00482 87 4XY 0.00082 88 4XZ 0.00370 89 4YZ 0.00340 90 9 H 1S 0.47755 91 2S 0.11660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898526 0.309858 0.356565 0.356385 -0.055354 -0.055243 2 C 0.309858 5.339750 -0.038361 -0.037847 0.219883 0.219518 3 H 0.356565 -0.038361 0.619220 -0.051995 -0.004288 0.006390 4 H 0.356385 -0.037847 -0.051995 0.619015 0.006379 -0.004305 5 Cl -0.055354 0.219883 -0.004288 0.006379 16.959598 -0.067752 6 Cl -0.055243 0.219518 0.006390 -0.004305 -0.067752 16.959895 7 H -0.040800 0.362561 0.000255 0.000183 -0.048934 -0.048850 8 O 0.267805 -0.069156 -0.037356 -0.037088 0.005872 0.005977 9 H -0.022311 0.007744 -0.003606 -0.003864 -0.000435 -0.000442 7 8 9 1 C -0.040800 0.267805 -0.022311 2 C 0.362561 -0.069156 0.007744 3 H 0.000255 -0.037356 -0.003606 4 H 0.000183 -0.037088 -0.003864 5 Cl -0.048934 0.005872 -0.000435 6 Cl -0.048850 0.005977 -0.000442 7 H 0.541434 0.002597 -0.000211 8 O 0.002597 8.206899 0.238845 9 H -0.000211 0.238845 0.378423 Mulliken atomic charges: 1 1 C -0.015432 2 C -0.313949 3 H 0.153175 4 H 0.153137 5 Cl -0.014970 6 Cl -0.015187 7 H 0.231765 8 O -0.584394 9 H 0.405856 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.290879 2 C -0.082184 3 H 0.000000 4 H 0.000000 5 Cl -0.014970 6 Cl -0.015187 7 H 0.000000 8 O -0.178538 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.420905 2 C 0.748587 3 H -0.069526 4 H -0.069152 5 Cl -0.348583 6 Cl -0.348816 7 H -0.048657 8 O -0.543758 9 H 0.258999 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282227 2 C 0.699930 3 H 0.000000 4 H 0.000000 5 Cl -0.348583 6 Cl -0.348816 7 H 0.000000 8 O -0.284759 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.3162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0457 Y= 2.7456 Z= 2.5367 Tot= 3.7383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6508 YY= -36.3184 ZZ= -42.2045 XY= -0.1548 XZ= 0.0030 YZ= 0.8910 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2595 YY= 5.0728 ZZ= -0.8133 XY= -0.1548 XZ= 0.0030 YZ= 0.8910 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0191 YYY= 33.3394 ZZZ= 0.5050 XYY= -0.4996 XXY= 0.5318 XXZ= -3.3045 XZZ= -0.0128 YZZ= 0.2405 YYZ= -3.3120 XYZ= 0.0383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.8429 YYYY= -269.4547 ZZZZ= -107.3444 XXXY= -0.0813 XXXZ= -0.1455 YYYX= -1.4528 YYYZ= -18.5513 ZZZX= 0.0701 ZZZY= -5.9293 XXYY= -121.9451 XXZZ= -81.5758 YYZZ= -75.1501 XXYZ= 4.7413 YYXZ= 0.4006 ZZXY= -0.0909 N-N= 2.882235475220D+02 E-N=-3.123471183606D+03 KE= 1.070044447851D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54692 136.90703 2 (A)--O -101.54690 136.90705 3 (A)--O -19.16555 29.02887 4 (A)--O -10.31388 15.89036 5 (A)--O -10.26701 15.88629 6 (A)--O -9.46360 21.54739 7 (A)--O -9.46358 21.54738 8 (A)--O -7.22796 20.53283 9 (A)--O -7.22794 20.53486 10 (A)--O -7.21765 20.55337 11 (A)--O -7.21763 20.55364 12 (A)--O -7.21719 20.55410 13 (A)--O -7.21717 20.55445 14 (A)--O -1.04399 2.48047 15 (A)--O -0.89902 2.31046 16 (A)--O -0.81862 3.08894 17 (A)--O -0.74191 2.04782 18 (A)--O -0.61435 1.96362 19 (A)--O -0.54922 1.51479 20 (A)--O -0.49350 1.36445 21 (A)--O -0.46242 1.61020 22 (A)--O -0.44960 1.84573 23 (A)--O -0.41597 2.00473 24 (A)--O -0.36688 2.15192 25 (A)--O -0.32373 2.26718 26 (A)--O -0.31682 2.33019 27 (A)--O -0.30208 2.50485 28 (A)--O -0.30147 2.27324 29 (A)--O -0.28782 2.26601 30 (A)--V -0.00898 2.42625 31 (A)--V 0.02940 2.12965 32 (A)--V 0.05436 1.14042 33 (A)--V 0.10370 1.17121 34 (A)--V 0.13422 1.18161 35 (A)--V 0.15439 1.12723 36 (A)--V 0.18449 1.74103 37 (A)--V 0.19248 1.86532 38 (A)--V 0.34837 2.27417 39 (A)--V 0.39176 2.40045 40 (A)--V 0.42353 2.46011 41 (A)--V 0.42727 2.78393 42 (A)--V 0.44035 2.70548 43 (A)--V 0.46884 2.80069 44 (A)--V 0.47989 2.71471 45 (A)--V 0.50073 1.87579 46 (A)--V 0.52455 2.32232 47 (A)--V 0.54588 2.32975 48 (A)--V 0.55059 2.13430 49 (A)--V 0.61737 2.34437 50 (A)--V 0.63590 2.59279 51 (A)--V 0.68939 2.35693 52 (A)--V 0.77809 2.58589 53 (A)--V 0.81313 2.59898 54 (A)--V 0.81991 2.59971 55 (A)--V 0.85661 2.78329 56 (A)--V 0.85896 2.64809 57 (A)--V 0.87151 2.65534 58 (A)--V 0.87276 2.69251 59 (A)--V 0.89754 2.76741 60 (A)--V 0.90281 2.82293 61 (A)--V 0.95696 2.71715 62 (A)--V 0.97188 2.55515 63 (A)--V 0.98061 2.74066 64 (A)--V 0.99455 3.15757 65 (A)--V 1.03704 2.89091 66 (A)--V 1.06410 3.07045 67 (A)--V 1.07692 2.91789 68 (A)--V 1.15206 2.51628 69 (A)--V 1.31379 2.90525 70 (A)--V 1.44190 2.81140 71 (A)--V 1.45057 2.68775 72 (A)--V 1.50446 2.82650 73 (A)--V 1.65200 2.76367 74 (A)--V 1.72975 2.84124 75 (A)--V 1.74281 3.19413 76 (A)--V 1.88516 3.26556 77 (A)--V 1.89116 3.38925 78 (A)--V 2.02100 3.65279 79 (A)--V 2.09549 3.67854 80 (A)--V 2.16095 3.81412 81 (A)--V 2.24006 3.65004 82 (A)--V 2.31975 3.77287 83 (A)--V 2.39131 3.71343 84 (A)--V 2.48646 3.91442 85 (A)--V 2.59181 4.19650 86 (A)--V 2.82417 4.58526 87 (A)--V 3.71165 10.32346 88 (A)--V 4.04774 11.40504 89 (A)--V 4.27597 12.91932 90 (A)--V 4.27767 14.88620 91 (A)--V 4.38221 11.14018 Total kinetic energy from orbitals= 1.070044447851D+03 Exact polarizability: 53.262 0.068 43.893 -0.027 3.331 37.062 Approx polarizability: 77.367 0.181 55.866 -0.057 5.733 54.211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029817 -0.000010266 -0.000038217 2 6 0.000110811 0.000035138 0.000062539 3 1 0.000000349 -0.000019615 0.000014583 4 1 0.000005014 0.000020558 -0.000004925 5 17 -0.000040058 -0.000037174 0.000032971 6 17 -0.000044067 0.000049627 -0.000006431 7 1 0.000026771 -0.000016943 -0.000031686 8 8 -0.000041294 -0.000028612 -0.000006183 9 1 0.000012292 0.000007287 -0.000022650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110811 RMS 0.000035879 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000030( 1) -0.000010( 10) -0.000038( 19) 2 C 0.000111( 2) 0.000035( 11) 0.000063( 20) 3 H 0.000000( 3) -0.000020( 12) 0.000015( 21) 4 H 0.000005( 4) 0.000021( 13) -0.000005( 22) 5 Cl -0.000040( 5) -0.000037( 14) 0.000033( 23) 6 Cl -0.000044( 6) 0.000050( 15) -0.000006( 24) 7 H 0.000027( 7) -0.000017( 16) -0.000032( 25) 8 O -0.000041( 8) -0.000029( 17) -0.000006( 26) 9 H 0.000012( 9) 0.000007( 18) -0.000023( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000110811 RMS 0.000035879 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. 91 basis functions, 204 primitive gaussians, 91 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 288.2235475220 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 288.2235475220 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) = -1074.21374481 A.U. after 9 cycles Convg = 0.4506D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 91 NOA= 29 NOB= 29 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54926-101.54462 -19.16550 -10.31388 -10.26698 Alpha occ. eigenvalues -- -9.46601 -9.46122 -7.23029 -7.22567 -7.22009 Alpha occ. eigenvalues -- -7.21965 -7.21524 -7.21477 -1.04394 -0.89908 Alpha occ. eigenvalues -- -0.81861 -0.74188 -0.61435 -0.54918 -0.49349 Alpha occ. eigenvalues -- -0.46241 -0.44965 -0.41593 -0.36686 -0.32396 Alpha occ. eigenvalues -- -0.31726 -0.30201 -0.30095 -0.28774 Alpha virt. eigenvalues -- -0.00909 0.02946 0.05444 0.10370 0.13404 Alpha virt. eigenvalues -- 0.15466 0.18450 0.19252 0.34820 0.39146 Alpha virt. eigenvalues -- 0.42218 0.42874 0.44010 0.46893 0.48015 Alpha virt. eigenvalues -- 0.50073 0.52457 0.54596 0.55059 0.61738 Alpha virt. eigenvalues -- 0.63592 0.68940 0.77813 0.81310 0.81992 Alpha virt. eigenvalues -- 0.85598 0.85939 0.87114 0.87317 0.89750 Alpha virt. eigenvalues -- 0.90301 0.95698 0.97170 0.98079 0.99460 Alpha virt. eigenvalues -- 1.03704 1.06408 1.07696 1.15211 1.31379 Alpha virt. eigenvalues -- 1.44192 1.45060 1.50448 1.65204 1.72978 Alpha virt. eigenvalues -- 1.74284 1.88517 1.89117 2.02103 2.09550 Alpha virt. eigenvalues -- 2.16096 2.24008 2.31978 2.39135 2.48651 Alpha virt. eigenvalues -- 2.59183 2.82421 3.71170 4.04773 4.27468 Alpha virt. eigenvalues -- 4.27893 4.38223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898637 0.309817 0.353705 0.359121 -0.055410 -0.055194 2 C 0.309817 5.340084 -0.038826 -0.037393 0.215283 0.223878 3 H 0.353705 -0.038826 0.630178 -0.051985 -0.004289 0.006400 4 H 0.359121 -0.037393 -0.051985 0.608138 0.006368 -0.004308 5 Cl -0.055410 0.215283 -0.004289 0.006368 16.976990 -0.067768 6 Cl -0.055194 0.223878 0.006400 -0.004308 -0.067768 16.942876 7 H -0.040809 0.362557 0.000352 0.000089 -0.049350 -0.048449 8 O 0.267826 -0.069164 -0.037909 -0.036539 0.005961 0.005894 9 H -0.022308 0.007742 -0.003668 -0.003796 -0.000445 -0.000432 7 8 9 1 C -0.040809 0.267826 -0.022308 2 C 0.362557 -0.069164 0.007742 3 H 0.000352 -0.037909 -0.003668 4 H 0.000089 -0.036539 -0.003796 5 Cl -0.049350 0.005961 -0.000445 6 Cl -0.048449 0.005894 -0.000432 7 H 0.541478 0.002597 -0.000211 8 O 0.002597 8.206902 0.238875 9 H -0.000211 0.238875 0.378287 Mulliken atomic charges: 1 1 C -0.015386 2 C -0.313979 3 H 0.146042 4 H 0.160304 5 Cl -0.027340 6 Cl -0.002898 7 H 0.231745 8 O -0.584443 9 H 0.405956 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.290960 2 C -0.082234 3 H 0.000000 4 H 0.000000 5 Cl -0.027340 6 Cl -0.002898 7 H 0.000000 8 O -0.178488 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.420827 2 C 0.748856 3 H -0.075698 4 H -0.062945 5 Cl -0.363939 6 Cl -0.333751 7 H -0.048681 8 O -0.543829 9 H 0.259159 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282184 2 C 0.700175 3 H 0.000000 4 H 0.000000 5 Cl -0.363939 6 Cl -0.333751 7 H 0.000000 8 O -0.284670 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.3163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3015 Y= 2.7452 Z= 2.5367 Tot= 3.7499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6541 YY= -36.3148 ZZ= -42.2048 XY= -0.0787 XZ= -0.0093 YZ= 0.8905 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2629 YY= 5.0765 ZZ= -0.8136 XY= -0.0787 XZ= -0.0093 YZ= 0.8905 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2783 YYY= 33.3399 ZZZ= 0.5043 XYY= -0.9679 XXY= 0.5326 XXZ= -3.3009 XZZ= -0.2512 YZZ= 0.2399 YYZ= -3.3158 XYZ= -0.0931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.8920 YYYY= -269.4232 ZZZZ= -107.3465 XXXY= 0.7160 XXXZ= -0.0303 YYYX= -1.4240 YYYZ= -18.5598 ZZZX= -0.0253 ZZZY= -5.9310 XXYY= -121.9343 XXZZ= -81.5768 YYZZ= -75.1495 XXYZ= 4.7431 YYXZ= 0.2985 ZZXY= -0.1446 N-N= 2.882235475220D+02 E-N=-3.123471138736D+03 KE= 1.070044365502D+03 Exact polarizability: 53.269 0.092 43.894 0.037 3.332 37.065 Approx polarizability: 77.376 0.270 55.869 0.110 5.735 54.213 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398522 0.000029912 -0.000058232 2 6 -0.002685514 -0.000125781 0.000080217 3 1 0.000151979 0.000142412 0.000143149 4 1 0.000183955 -0.000142256 -0.000124920 5 17 0.001163638 -0.000284620 -0.000338810 6 17 0.001197282 0.000377242 0.000360473 7 1 0.000172676 -0.000025095 -0.000036422 8 8 0.000853582 0.000046915 -0.000004600 9 1 -0.000639075 -0.000018730 -0.000020856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685514 RMS 0.000665507 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. 91 basis functions, 204 primitive gaussians, 91 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 288.2235475220 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 288.2235475220 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) = -1074.21367688 A.U. after 9 cycles Convg = 0.2759D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 91 NOA= 29 NOB= 29 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54924-101.54458 -19.16562 -10.31387 -10.26705 Alpha occ. eigenvalues -- -9.46599 -9.46118 -7.23027 -7.22563 -7.22007 Alpha occ. eigenvalues -- -7.21963 -7.21520 -7.21473 -1.04406 -0.89906 Alpha occ. eigenvalues -- -0.81858 -0.74192 -0.61437 -0.54927 -0.49355 Alpha occ. eigenvalues -- -0.46244 -0.44964 -0.41594 -0.36694 -0.32395 Alpha occ. eigenvalues -- -0.31722 -0.30202 -0.30089 -0.28782 Alpha virt. eigenvalues -- -0.00906 0.02947 0.05428 0.10364 0.13397 Alpha virt. eigenvalues -- 0.15458 0.18446 0.19242 0.34824 0.39148 Alpha virt. eigenvalues -- 0.42221 0.42880 0.44013 0.46896 0.48018 Alpha virt. eigenvalues -- 0.50070 0.52460 0.54593 0.55058 0.61738 Alpha virt. eigenvalues -- 0.63589 0.68939 0.77801 0.81311 0.81985 Alpha virt. eigenvalues -- 0.85599 0.85935 0.87117 0.87317 0.89755 Alpha virt. eigenvalues -- 0.90295 0.95691 0.97165 0.98082 0.99454 Alpha virt. eigenvalues -- 1.03699 1.06404 1.07700 1.15206 1.31378 Alpha virt. eigenvalues -- 1.44188 1.45055 1.50444 1.65196 1.72971 Alpha virt. eigenvalues -- 1.74277 1.88513 1.89115 2.02096 2.09548 Alpha virt. eigenvalues -- 2.16095 2.24003 2.31971 2.39127 2.48641 Alpha virt. eigenvalues -- 2.59178 2.82412 3.71159 4.04773 4.27466 Alpha virt. eigenvalues -- 4.27897 4.38221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898777 0.309815 0.359275 0.353494 -0.055305 -0.055300 2 C 0.309815 5.340004 -0.037894 -0.038301 0.224269 0.214947 3 H 0.359275 -0.037894 0.608453 -0.052001 -0.004286 0.006379 4 H 0.353494 -0.038301 -0.052001 0.630087 0.006390 -0.004302 5 Cl -0.055305 0.224269 -0.004286 0.006390 16.942431 -0.067764 6 Cl -0.055300 0.214947 0.006379 -0.004302 -0.067764 16.977134 7 H -0.040817 0.362562 0.000160 0.000278 -0.048528 -0.049261 8 O 0.267784 -0.069146 -0.036811 -0.037643 0.005784 0.006061 9 H -0.022310 0.007745 -0.003544 -0.003932 -0.000425 -0.000451 7 8 9 1 C -0.040817 0.267784 -0.022310 2 C 0.362562 -0.069146 0.007745 3 H 0.000160 -0.036811 -0.003544 4 H 0.000278 -0.037643 -0.003932 5 Cl -0.048528 0.005784 -0.000425 6 Cl -0.049261 0.006061 -0.000451 7 H 0.541422 0.002597 -0.000211 8 O 0.002597 8.206892 0.238815 9 H -0.000211 0.238815 0.378553 Mulliken atomic charges: 1 1 C -0.015413 2 C -0.314001 3 H 0.160269 4 H 0.145930 5 Cl -0.002567 6 Cl -0.027443 7 H 0.231797 8 O -0.584333 9 H 0.405762 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.290785 2 C -0.082204 3 H 0.000000 4 H 0.000000 5 Cl -0.002567 6 Cl -0.027443 7 H 0.000000 8 O -0.178572 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.420929 2 C 0.748700 3 H -0.063392 4 H -0.075401 5 Cl -0.333383 6 Cl -0.364030 7 H -0.048630 8 O -0.543661 9 H 0.258868 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282136 2 C 0.700070 3 H 0.000000 4 H 0.000000 5 Cl -0.333383 6 Cl -0.364030 7 H 0.000000 8 O -0.284793 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.3182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2102 Y= 2.7458 Z= 2.5365 Tot= 3.7440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6490 YY= -36.3224 ZZ= -42.2049 XY= -0.2308 XZ= 0.0154 YZ= 0.8908 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2569 YY= 5.0697 ZZ= -0.8128 XY= -0.2308 XZ= 0.0154 YZ= 0.8908 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2402 YYY= 33.3384 ZZZ= 0.5042 XYY= -0.0313 XXY= 0.5316 XXZ= -3.3079 XZZ= 0.2255 YZZ= 0.2403 YYZ= -3.3095 XYZ= 0.1697 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.8119 YYYY= -269.4894 ZZZZ= -107.3460 XXXY= -0.8784 XXXZ= -0.2605 YYYX= -1.4816 YYYZ= -18.5467 ZZZX= 0.1655 ZZZY= -5.9304 XXYY= -121.9615 XXZZ= -81.5782 YYZZ= -75.1530 XXYZ= 4.7364 YYXZ= 0.5027 ZZXY= -0.0371 N-N= 2.882235475220D+02 E-N=-3.123470595128D+03 KE= 1.070044415158D+03 Exact polarizability: 53.271 0.043 43.895 -0.091 3.331 37.064 Approx polarizability: 77.383 0.092 55.868 -0.225 5.733 54.212 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416228 0.000023153 -0.000038192 2 6 0.002690296 -0.000087642 0.000070749 3 1 -0.000183041 -0.000139519 -0.000128806 4 1 -0.000160694 0.000136561 0.000142495 5 17 -0.001210929 0.000358101 0.000358054 6 17 -0.001154088 -0.000294497 -0.000328512 7 1 -0.000172048 -0.000028940 -0.000035759 8 8 -0.000899039 0.000036956 -0.000026744 9 1 0.000673316 -0.000004173 -0.000013286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690296 RMS 0.000669575 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. 91 basis functions, 204 primitive gaussians, 91 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 288.2235475220 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 288.2235475220 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) = -1074.21165289 A.U. after 9 cycles Convg = 0.6086D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 91 NOA= 29 NOB= 29 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54538-101.54534 -19.17070 -10.31332 -10.27045 Alpha occ. eigenvalues -- -9.46204 -9.46200 -7.22644 -7.22639 -7.21607 Alpha occ. eigenvalues -- -7.21603 -7.21561 -7.21557 -1.04898 -0.89816 Alpha occ. eigenvalues -- -0.81707 -0.74370 -0.61517 -0.55301 -0.49585 Alpha occ. eigenvalues -- -0.46400 -0.44965 -0.41606 -0.37061 -0.32249 Alpha occ. eigenvalues -- -0.31548 -0.30120 -0.30004 -0.29142 Alpha virt. eigenvalues -- -0.00778 0.03018 0.04816 0.10117 0.13186 Alpha virt. eigenvalues -- 0.15018 0.18281 0.18816 0.35056 0.39312 Alpha virt. eigenvalues -- 0.42522 0.42961 0.44204 0.46966 0.48163 Alpha virt. eigenvalues -- 0.49898 0.52666 0.54383 0.55031 0.61770 Alpha virt. eigenvalues -- 0.63416 0.68931 0.77326 0.81359 0.81609 Alpha virt. eigenvalues -- 0.85518 0.86002 0.87148 0.87405 0.89671 Alpha virt. eigenvalues -- 0.90247 0.95394 0.97184 0.98158 0.99078 Alpha virt. eigenvalues -- 1.03470 1.06391 1.07745 1.15065 1.31211 Alpha virt. eigenvalues -- 1.44000 1.44854 1.50260 1.64890 1.72500 Alpha virt. eigenvalues -- 1.74090 1.88372 1.88972 2.01738 2.09467 Alpha virt. eigenvalues -- 2.16037 2.23772 2.31677 2.38746 2.48212 Alpha virt. eigenvalues -- 2.58946 2.81987 3.70654 4.04768 4.27538 Alpha virt. eigenvalues -- 4.27933 4.38143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904181 0.310659 0.355210 0.355096 -0.055430 -0.055324 2 C 0.310659 5.334757 -0.038101 -0.037587 0.221499 0.221240 3 H 0.355210 -0.038101 0.624860 -0.052677 -0.004022 0.006391 4 H 0.355096 -0.037587 -0.052677 0.624423 0.006380 -0.004039 5 Cl -0.055430 0.221499 -0.004022 0.006380 16.952302 -0.067488 6 Cl -0.055324 0.221240 0.006391 -0.004039 -0.067488 16.952237 7 H -0.041294 0.362887 0.000237 0.000164 -0.048733 -0.048644 8 O 0.266553 -0.068357 -0.037637 -0.037357 0.005544 0.005645 9 H -0.022640 0.007823 -0.003720 -0.003979 -0.000430 -0.000438 7 8 9 1 C -0.041294 0.266553 -0.022640 2 C 0.362887 -0.068357 0.007823 3 H 0.000237 -0.037637 -0.003720 4 H 0.000164 -0.037357 -0.003979 5 Cl -0.048733 0.005544 -0.000430 6 Cl -0.048644 0.005645 -0.000438 7 H 0.538801 0.002587 -0.000213 8 O 0.002587 8.208474 0.237174 9 H -0.000213 0.237174 0.386010 Mulliken atomic charges: 1 1 C -0.017010 2 C -0.314820 3 H 0.149460 4 H 0.149576 5 Cl -0.009622 6 Cl -0.009580 7 H 0.234209 8 O -0.582625 9 H 0.400412 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282026 2 C -0.080612 3 H 0.000000 4 H 0.000000 5 Cl -0.009622 6 Cl -0.009580 7 H 0.000000 8 O -0.182212 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.425809 2 C 0.741456 3 H -0.073491 4 H -0.072981 5 Cl -0.342091 6 Cl -0.342001 7 H -0.046380 8 O -0.540738 9 H 0.250416 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.279337 2 C 0.695077 3 H 0.000000 4 H 0.000000 5 Cl -0.342091 6 Cl -0.342001 7 H 0.000000 8 O -0.290322 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.3753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0460 Y= 2.5346 Z= 2.5207 Tot= 3.5750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5608 YY= -36.4751 ZZ= -42.2172 XY= -0.1509 XZ= 0.0029 YZ= 0.8759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1431 YY= 4.9426 ZZ= -0.7995 XY= -0.1509 XZ= 0.0029 YZ= 0.8759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0208 YYY= 32.1016 ZZZ= 0.4821 XYY= -0.4975 XXY= 0.1707 XXZ= -3.3805 XZZ= -0.0130 YZZ= 0.0216 YYZ= -3.3264 XYZ= 0.0359 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.1964 YYYY= -271.6418 ZZZZ= -107.3590 XXXY= -0.0732 XXXZ= -0.1440 YYYX= -1.4172 YYYZ= -18.4206 ZZZX= 0.0699 ZZZY= -6.0290 XXYY= -121.7096 XXZZ= -81.5494 YYZZ= -75.4094 XXYZ= 4.7264 YYXZ= 0.3966 ZZXY= -0.0882 N-N= 2.882235475220D+02 E-N=-3.123452804661D+03 KE= 1.070045664117D+03 Exact polarizability: 53.291 0.067 43.950 -0.026 3.340 37.055 Approx polarizability: 77.463 0.181 55.939 -0.056 5.781 54.189 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011058 -0.000706916 0.000600841 2 6 -0.000015762 -0.000986970 -0.000382016 3 1 0.000072361 0.000089675 -0.000053209 4 1 -0.000074466 0.000079693 -0.000055382 5 17 -0.000298937 0.000489395 0.000208744 6 17 0.000311563 0.000506211 0.000222595 7 1 0.000002080 -0.000044404 -0.000008211 8 8 -0.000017977 0.000860354 -0.000674919 9 1 0.000010079 -0.000287037 0.000141557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986970 RMS 0.000389119 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. 91 basis functions, 204 primitive gaussians, 91 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 288.2235475220 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 288.2235475220 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) = -1074.21573534 A.U. after 9 cycles Convg = 0.7011D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 91 NOA= 29 NOB= 29 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54851-101.54844 -19.16043 -10.31444 -10.26358 Alpha occ. eigenvalues -- -9.46521 -9.46514 -7.22953 -7.22947 -7.21927 Alpha occ. eigenvalues -- -7.21921 -7.21882 -7.21875 -1.03903 -0.89990 Alpha occ. eigenvalues -- -0.82018 -0.74018 -0.61353 -0.54553 -0.49133 Alpha occ. eigenvalues -- -0.46087 -0.44947 -0.41575 -0.36325 -0.32485 Alpha occ. eigenvalues -- -0.31831 -0.30340 -0.30289 -0.28366 Alpha virt. eigenvalues -- -0.01025 0.02858 0.06008 0.10615 0.13707 Alpha virt. eigenvalues -- 0.15862 0.18609 0.19689 0.34608 0.39025 Alpha virt. eigenvalues -- 0.42189 0.42491 0.43867 0.46801 0.47818 Alpha virt. eigenvalues -- 0.50240 0.52246 0.54721 0.55165 0.61703 Alpha virt. eigenvalues -- 0.63771 0.68948 0.78274 0.81272 0.82368 Alpha virt. eigenvalues -- 0.85761 0.85788 0.87142 0.87158 0.89875 Alpha virt. eigenvalues -- 0.90320 0.95970 0.97191 0.97966 0.99860 Alpha virt. eigenvalues -- 1.03902 1.06471 1.07643 1.15347 1.31549 Alpha virt. eigenvalues -- 1.44376 1.45258 1.50635 1.65511 1.73448 Alpha virt. eigenvalues -- 1.74473 1.88657 1.89259 2.02458 2.09628 Alpha virt. eigenvalues -- 2.16153 2.24243 2.32271 2.39516 2.49082 Alpha virt. eigenvalues -- 2.59416 2.82846 3.71673 4.04777 4.27601 Alpha virt. eigenvalues -- 4.27649 4.38306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893444 0.308709 0.357831 0.357588 -0.055268 -0.055152 2 C 0.308709 5.345348 -0.038592 -0.038081 0.218144 0.217668 3 H 0.357831 -0.038592 0.613644 -0.051318 -0.004551 0.006393 4 H 0.357588 -0.038081 -0.051318 0.613667 0.006382 -0.004570 5 Cl -0.055268 0.218144 -0.004551 0.006382 16.967000 -0.068027 6 Cl -0.055152 0.217668 0.006393 -0.004570 -0.068027 16.967661 7 H -0.040298 0.362200 0.000273 0.000201 -0.049138 -0.049058 8 O 0.269025 -0.069967 -0.037082 -0.036825 0.006205 0.006315 9 H -0.021988 0.007664 -0.003493 -0.003750 -0.000438 -0.000445 7 8 9 1 C -0.040298 0.269025 -0.021988 2 C 0.362200 -0.069967 0.007664 3 H 0.000273 -0.037082 -0.003493 4 H 0.000201 -0.036825 -0.003750 5 Cl -0.049138 0.006205 -0.000438 6 Cl -0.049058 0.006315 -0.000445 7 H 0.544101 0.002608 -0.000210 8 O 0.002608 8.205394 0.240408 9 H -0.000210 0.240408 0.371013 Mulliken atomic charges: 1 1 C -0.013892 2 C -0.313091 3 H 0.156896 4 H 0.156705 5 Cl -0.020309 6 Cl -0.020786 7 H 0.229320 8 O -0.586082 9 H 0.411240 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.299708 2 C -0.083770 3 H 0.000000 4 H 0.000000 5 Cl -0.020309 6 Cl -0.020786 7 H 0.000000 8 O -0.174843 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.415657 2 C 0.755982 3 H -0.065510 4 H -0.065273 5 Cl -0.355142 6 Cl -0.355694 7 H -0.050933 8 O -0.546572 9 H 0.267485 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.284874 2 C 0.705049 3 H 0.000000 4 H 0.000000 5 Cl -0.355142 6 Cl -0.355694 7 H 0.000000 8 O -0.279087 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.2593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0454 Y= 2.9563 Z= 2.5527 Tot= 3.9061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7412 YY= -36.1637 ZZ= -42.1921 XY= -0.1586 XZ= 0.0031 YZ= 0.9061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3756 YY= 5.2020 ZZ= -0.8265 XY= -0.1586 XZ= 0.0031 YZ= 0.9061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0173 YYY= 34.5704 ZZZ= 0.5275 XYY= -0.5016 XXY= 0.8929 XXZ= -3.2284 XZZ= -0.0127 YZZ= 0.4592 YYZ= -3.2966 XYZ= 0.0407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.4937 YYYY= -267.3007 ZZZZ= -107.3315 XXXY= -0.0893 XXXZ= -0.1471 YYYX= -1.4881 YYYZ= -18.6789 ZZZX= 0.0702 ZZZY= -5.8297 XXYY= -122.1839 XXZZ= -81.6032 YYZZ= -74.8932 XXYZ= 4.7556 YYXZ= 0.4045 ZZXY= -0.0935 N-N= 2.882235475220D+02 E-N=-3.123489069227D+03 KE= 1.070043178827D+03 Exact polarizability: 53.242 0.069 43.851 -0.028 3.323 37.074 Approx polarizability: 77.279 0.181 55.817 -0.059 5.688 54.236 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005884 0.000767707 -0.000679060 2 6 0.000021328 0.000771367 0.000528027 3 1 -0.000114070 -0.000084402 0.000062810 4 1 0.000109146 -0.000083405 0.000068018 5 17 0.000208276 -0.000426444 -0.000187964 6 17 -0.000225851 -0.000434624 -0.000189320 7 1 -0.000001585 -0.000010530 -0.000062055 8 8 -0.000026978 -0.000801030 0.000635186 9 1 0.000023850 0.000301361 -0.000175643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801030 RMS 0.000369220 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. 91 basis functions, 204 primitive gaussians, 91 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 288.2235475220 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 288.2235475220 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) = -1074.21179600 A.U. after 9 cycles Convg = 0.6223D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 91 NOA= 29 NOB= 29 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54711-101.54710 -19.16502 -10.31507 -10.26864 Alpha occ. eigenvalues -- -9.46376 -9.46374 -7.22815 -7.22813 -7.21779 Alpha occ. eigenvalues -- -7.21778 -7.21733 -7.21732 -1.04366 -0.89954 Alpha occ. eigenvalues -- -0.81880 -0.74296 -0.61539 -0.54988 -0.49468 Alpha occ. eigenvalues -- -0.46323 -0.45023 -0.41638 -0.36656 -0.32373 Alpha occ. eigenvalues -- -0.31692 -0.30207 -0.30174 -0.28767 Alpha virt. eigenvalues -- -0.00924 0.02876 0.05384 0.10114 0.13058 Alpha virt. eigenvalues -- 0.15128 0.18317 0.19159 0.34926 0.39137 Alpha virt. eigenvalues -- 0.42390 0.42766 0.44074 0.46848 0.47984 Alpha virt. eigenvalues -- 0.49934 0.52511 0.54443 0.54965 0.61614 Alpha virt. eigenvalues -- 0.63440 0.68895 0.77857 0.81127 0.81762 Alpha virt. eigenvalues -- 0.85627 0.85891 0.87081 0.87274 0.89675 Alpha virt. eigenvalues -- 0.90275 0.95667 0.97054 0.98008 0.99566 Alpha virt. eigenvalues -- 1.03729 1.06441 1.07677 1.15122 1.31372 Alpha virt. eigenvalues -- 1.44173 1.44969 1.50384 1.65126 1.73050 Alpha virt. eigenvalues -- 1.74220 1.88422 1.88988 2.02011 2.09479 Alpha virt. eigenvalues -- 2.15974 2.23892 2.31928 2.39061 2.48672 Alpha virt. eigenvalues -- 2.59074 2.82415 3.71257 4.04678 4.27523 Alpha virt. eigenvalues -- 4.27761 4.38105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899739 0.308315 0.354374 0.354194 -0.055435 -0.055323 2 C 0.308315 5.342334 -0.038648 -0.038120 0.220913 0.220547 3 H 0.354374 -0.038648 0.628567 -0.053538 -0.004235 0.006449 4 H 0.354194 -0.038120 -0.053538 0.628339 0.006438 -0.004252 5 Cl -0.055435 0.220913 -0.004235 0.006438 16.954407 -0.067696 6 Cl -0.055323 0.220547 0.006449 -0.004252 -0.067696 16.954703 7 H -0.041555 0.360594 0.000339 0.000264 -0.049665 -0.049579 8 O 0.269697 -0.069581 -0.037506 -0.037231 0.005817 0.005921 9 H -0.021813 0.007726 -0.003655 -0.003916 -0.000431 -0.000438 7 8 9 1 C -0.041555 0.269697 -0.021813 2 C 0.360594 -0.069581 0.007726 3 H 0.000339 -0.037506 -0.003655 4 H 0.000264 -0.037231 -0.003916 5 Cl -0.049665 0.005817 -0.000431 6 Cl -0.049579 0.005921 -0.000438 7 H 0.553719 0.002658 -0.000215 8 O 0.002658 8.200769 0.238811 9 H -0.000215 0.238811 0.376976 Mulliken atomic charges: 1 1 C -0.012193 2 C -0.314079 3 H 0.147852 4 H 0.147823 5 Cl -0.010114 6 Cl -0.010332 7 H 0.223441 8 O -0.579355 9 H 0.406956 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.283483 2 C -0.090638 3 H 0.000000 4 H 0.000000 5 Cl -0.010114 6 Cl -0.010332 7 H 0.000000 8 O -0.172399 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.425373 2 C 0.747691 3 H -0.075065 4 H -0.074677 5 Cl -0.343715 6 Cl -0.343947 7 H -0.056482 8 O -0.540293 9 H 0.261115 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.275632 2 C 0.691209 3 H 0.000000 4 H 0.000000 5 Cl -0.343715 6 Cl -0.343947 7 H 0.000000 8 O -0.279178 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.3281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0456 Y= 2.7296 Z= 2.3584 Tot= 3.6076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5990 YY= -36.2858 ZZ= -42.3048 XY= -0.1547 XZ= 0.0036 YZ= 0.8301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2025 YY= 5.1108 ZZ= -0.9083 XY= -0.1547 XZ= 0.0036 YZ= 0.8301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0145 YYY= 33.3347 ZZZ= 0.0068 XYY= -0.5030 XXY= 0.3830 XXZ= -3.5647 XZZ= -0.0125 YZZ= 0.1923 YYZ= -3.6871 XYZ= 0.0394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.4129 YYYY= -269.1242 ZZZZ= -107.9415 XXXY= -0.0780 XXXZ= -0.1462 YYYX= -1.4563 YYYZ= -19.0314 ZZZX= 0.0717 ZZZY= -6.1146 XXYY= -121.9130 XXZZ= -81.6050 YYZZ= -75.2704 XXYZ= 4.7585 YYXZ= 0.4059 ZZXY= -0.0902 N-N= 2.882235475220D+02 E-N=-3.123446892467D+03 KE= 1.070043271622D+03 Exact polarizability: 53.330 0.069 43.902 -0.027 3.321 37.205 Approx polarizability: 77.524 0.183 55.885 -0.057 5.719 54.457 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002296 0.000480784 -0.001280937 2 6 0.000007469 -0.000559115 -0.000614787 3 1 0.000181878 0.000038199 0.000150146 4 1 -0.000185544 0.000029518 0.000150252 5 17 -0.000247535 0.000180874 0.000337811 6 17 0.000242194 0.000189717 0.000344499 7 1 -0.000000335 0.000034915 0.000098473 8 8 -0.000015936 -0.000450817 0.001350223 9 1 0.000015512 0.000055924 -0.000535680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350223 RMS 0.000448322 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. 91 basis functions, 204 primitive gaussians, 91 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 288.2235475220 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 288.2235475220 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) = -1074.21556783 A.U. after 9 cycles Convg = 0.5943D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 91 NOA= 29 NOB= 29 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54674-101.54673 -19.16611 -10.31269 -10.26539 Alpha occ. eigenvalues -- -9.46345 -9.46344 -7.22779 -7.22777 -7.21751 Alpha occ. eigenvalues -- -7.21750 -7.21705 -7.21704 -1.04435 -0.89851 Alpha occ. eigenvalues -- -0.81845 -0.74088 -0.61334 -0.54857 -0.49234 Alpha occ. eigenvalues -- -0.46162 -0.44898 -0.41557 -0.36720 -0.32373 Alpha occ. eigenvalues -- -0.31672 -0.30211 -0.30120 -0.28797 Alpha virt. eigenvalues -- -0.00874 0.03002 0.05465 0.10643 0.13786 Alpha virt. eigenvalues -- 0.15750 0.18580 0.19338 0.34743 0.39205 Alpha virt. eigenvalues -- 0.42322 0.42685 0.43997 0.46923 0.47996 Alpha virt. eigenvalues -- 0.50211 0.52399 0.54724 0.55162 0.61860 Alpha virt. eigenvalues -- 0.63738 0.68984 0.77752 0.81497 0.82218 Alpha virt. eigenvalues -- 0.85694 0.85901 0.87222 0.87276 0.89826 Alpha virt. eigenvalues -- 0.90287 0.95729 0.97323 0.98114 0.99351 Alpha virt. eigenvalues -- 1.03676 1.06382 1.07706 1.15290 1.31383 Alpha virt. eigenvalues -- 1.44208 1.45144 1.50508 1.65275 1.72898 Alpha virt. eigenvalues -- 1.74340 1.88608 1.89244 2.02188 2.09617 Alpha virt. eigenvalues -- 2.16216 2.24119 2.32020 2.39201 2.48620 Alpha virt. eigenvalues -- 2.59286 2.82418 3.71071 4.04869 4.27669 Alpha virt. eigenvalues -- 4.27773 4.38338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897694 0.311357 0.358646 0.358466 -0.055280 -0.055170 2 C 0.311357 5.337431 -0.038075 -0.037576 0.218818 0.218454 3 H 0.358646 -0.038075 0.610030 -0.050481 -0.004339 0.006331 4 H 0.358466 -0.037576 -0.050481 0.609848 0.006321 -0.004357 5 Cl -0.055280 0.218818 -0.004339 0.006321 16.964820 -0.067806 6 Cl -0.055170 0.218454 0.006331 -0.004357 -0.067806 16.965117 7 H -0.040055 0.364326 0.000175 0.000105 -0.048210 -0.048128 8 O 0.265815 -0.068729 -0.037202 -0.036940 0.005926 0.006032 9 H -0.022805 0.007761 -0.003557 -0.003811 -0.000438 -0.000445 7 8 9 1 C -0.040055 0.265815 -0.022805 2 C 0.364326 -0.068729 0.007761 3 H 0.000175 -0.037202 -0.003557 4 H 0.000105 -0.036940 -0.003811 5 Cl -0.048210 0.005926 -0.000438 6 Cl -0.048128 0.006032 -0.000445 7 H 0.529443 0.002537 -0.000207 8 O 0.002537 8.213080 0.238872 9 H -0.000207 0.238872 0.379868 Mulliken atomic charges: 1 1 C -0.018669 2 C -0.313769 3 H 0.158471 4 H 0.158424 5 Cl -0.019812 6 Cl -0.020029 7 H 0.240013 8 O -0.589392 9 H 0.404763 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.298226 2 C -0.073756 3 H 0.000000 4 H 0.000000 5 Cl -0.019812 6 Cl -0.020029 7 H 0.000000 8 O -0.184629 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.416336 2 C 0.749698 3 H -0.064008 4 H -0.063650 5 Cl -0.353462 6 Cl -0.353690 7 H -0.040945 8 O -0.547195 9 H 0.256916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288678 2 C 0.708752 3 H 0.000000 4 H 0.000000 5 Cl -0.353462 6 Cl -0.353690 7 H 0.000000 8 O -0.290279 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.3059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0458 Y= 2.7616 Z= 2.7144 Tot= 3.8725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7028 YY= -36.3511 ZZ= -42.1058 XY= -0.1549 XZ= 0.0025 YZ= 0.9513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3163 YY= 5.0355 ZZ= -0.7193 XY= -0.1549 XZ= 0.0025 YZ= 0.9513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0236 YYY= 33.3441 ZZZ= 0.9992 XYY= -0.4963 XXY= 0.6799 XXZ= -3.0449 XZZ= -0.0132 YZZ= 0.2886 YYZ= -2.9387 XYZ= 0.0371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.2749 YYYY= -269.7861 ZZZZ= -106.7583 XXXY= -0.0845 XXXZ= -0.1448 YYYX= -1.4493 YYYZ= -18.0746 ZZZX= 0.0684 ZZZY= -5.7452 XXYY= -121.9787 XXZZ= -81.5488 YYZZ= -75.0328 XXYZ= 4.7225 YYXZ= 0.3953 ZZXY= -0.0916 N-N= 2.882235475220D+02 E-N=-3.123494980202D+03 KE= 1.070045551814D+03 Exact polarizability: 53.201 0.067 43.885 -0.027 3.340 36.926 Approx polarizability: 77.214 0.180 55.850 -0.058 5.747 53.972 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014968 -0.000420438 0.001201016 2 6 -0.000002194 0.000337325 0.000740214 3 1 -0.000223735 -0.000037549 -0.000129031 4 1 0.000220068 -0.000037538 -0.000126045 5 17 0.000151642 -0.000103418 -0.000324529 6 17 -0.000151034 -0.000102746 -0.000318614 7 1 0.000000893 -0.000089945 -0.000142562 8 8 -0.000029467 0.000529741 -0.001400540 9 1 0.000018859 -0.000075432 0.000500091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400540 RMS 0.000439547 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 4.2128913941D-04 Isotropic polarizability= 44.74 Bohr**3. 1 2 3 1 0.532669D+02 2 0.678787D-01 0.438960D+02 3 -0.268915D-01 0.333051D+01 0.370644D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.3859422683D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 2.2669602378D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1409487127D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.448345D+00 K= 2 block: 1 2 1 0.129985D+02 2 -0.432345D+00 0.262914D+02 K= 3 block: 1 2 3 1 0.340711D+02 2 0.365657D+00 0.461704D+01 3 0.107743D+00 -0.501214D+01 0.736801D+02 Full mass-weighted force constant matrix: Low frequencies --- -20.0050 -9.9037 -0.0017 0.0003 0.0031 11.4028 Low frequencies --- 119.9958 153.6709 210.5118 Diagonal vibrational polarizability: 162.0439903 3.6340775 4.2513660 Diagonal vibrational hyperpolarizability: -22.8952064 25.7560945 -5.1008098 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 -- 119.9822 153.6692 210.5114 Red. masses -- 7.4131 1.0573 9.3714 Frc consts -- 0.0629 0.0147 0.2447 IR Inten -- 10.0276 117.7186 0.6349 Raman Activ -- 0.2193 5.3981 1.2360 Depolar (P) -- 0.7500 0.7500 0.7398 Depolar (U) -- 0.8571 0.8571 0.8504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 -0.18 0.10 2 6 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 -0.15 0.13 3 1 -0.39 0.01 0.41 0.01 -0.02 -0.02 0.01 -0.06 0.02 4 1 -0.39 -0.01 -0.41 0.01 0.02 0.02 -0.01 -0.06 0.03 5 17 -0.07 0.15 -0.08 -0.01 0.02 0.00 0.07 0.20 -0.03 6 17 -0.07 -0.15 0.08 0.00 -0.02 0.00 -0.07 0.19 -0.03 7 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.33 0.06 8 8 0.51 0.01 0.00 -0.03 0.00 0.00 0.01 -0.55 -0.04 9 1 -0.07 -0.01 -0.01 1.00 0.02 0.00 0.01 -0.54 -0.35 4 5 6 A A A Frequencies -- 287.5602 330.8755 560.3458 Red. masses -- 15.8721 2.5433 5.7865 Frc consts -- 0.7733 0.1640 1.0705 IR Inten -- 1.2826 0.0045 25.2527 Raman Activ -- 5.9805 1.0375 8.6957 Depolar (P) -- 0.5329 0.7500 0.1075 Depolar (U) -- 0.6952 0.8571 0.1941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 -0.14 0.26 0.00 0.00 0.00 0.36 0.21 2 6 0.00 -0.16 -0.30 -0.06 0.00 0.00 0.00 0.27 0.09 3 1 0.00 -0.28 -0.07 0.54 -0.27 -0.27 0.01 0.43 0.16 4 1 0.01 -0.28 -0.07 0.53 0.28 0.27 -0.01 0.43 0.16 5 17 0.42 0.02 0.08 -0.05 0.09 0.04 0.11 -0.09 -0.07 6 17 -0.42 0.01 0.08 -0.05 -0.09 -0.04 -0.11 -0.09 -0.07 7 1 0.00 -0.17 -0.31 -0.10 0.00 0.00 0.00 0.09 0.02 8 8 0.00 0.22 -0.01 0.01 0.00 0.00 0.00 -0.14 0.08 9 1 0.00 0.21 0.31 -0.16 0.00 0.00 0.00 -0.12 -0.48 7 8 9 A A A Frequencies -- 684.7957 724.2402 953.8043 Red. masses -- 5.2129 6.2727 2.7510 Frc consts -- 1.4403 1.9385 1.4745 IR Inten -- 139.8247 20.4695 13.1669 Raman Activ -- 9.6707 7.1669 4.8033 Depolar (P) -- 0.7500 0.0122 0.6812 Depolar (U) -- 0.8571 0.0241 0.8104 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 -0.03 -0.07 0.00 -0.17 -0.16 2 6 0.53 0.01 0.00 0.00 -0.16 0.59 0.00 0.27 0.08 3 1 -0.17 0.49 0.13 -0.01 0.15 -0.16 -0.02 -0.25 -0.06 4 1 -0.16 -0.50 -0.13 0.01 0.15 -0.16 0.02 -0.25 -0.06 5 17 -0.10 0.04 0.06 0.05 -0.01 -0.06 0.02 -0.01 -0.02 6 17 -0.10 -0.04 -0.06 -0.05 -0.01 -0.06 -0.02 -0.01 -0.02 7 1 0.32 0.00 0.00 0.00 -0.14 0.61 -0.01 0.71 0.24 8 8 -0.02 0.00 0.00 0.00 0.16 -0.14 0.00 -0.06 0.11 9 1 0.03 0.00 0.00 0.00 0.15 0.25 0.00 -0.07 0.37 10 11 12 A A A Frequencies -- 1060.2635 1135.9826 1220.3343 Red. masses -- 1.6222 5.6648 1.0654 Frc consts -- 1.0745 4.3070 0.9348 IR Inten -- 14.7442 91.4541 48.3013 Raman Activ -- 0.5182 1.3728 7.5033 Depolar (P) -- 0.7499 0.2700 0.6431 Depolar (U) -- 0.8571 0.4253 0.7828 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.00 0.00 -0.23 0.38 0.00 0.01 -0.03 2 6 -0.11 0.00 0.00 0.00 0.25 -0.01 0.00 0.04 -0.01 3 1 -0.23 0.45 0.41 0.01 -0.29 0.36 -0.01 0.29 -0.18 4 1 -0.22 -0.45 -0.41 0.00 -0.29 0.37 0.00 0.30 -0.18 5 17 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 17 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.31 -0.01 0.00 0.00 -0.14 -0.16 0.01 -0.41 -0.19 8 8 -0.05 0.00 0.00 0.00 0.06 -0.34 0.00 -0.04 0.00 9 1 0.01 0.00 0.01 0.00 0.07 0.37 0.00 -0.06 0.74 13 14 15 A A A Frequencies -- 1261.4121 1293.1941 1337.0408 Red. masses -- 1.0621 1.1084 1.3054 Frc consts -- 0.9957 1.0922 1.3750 IR Inten -- 6.0596 38.0670 20.1080 Raman Activ -- 19.2402 0.7599 7.3969 Depolar (P) -- 0.7500 0.7500 0.7467 Depolar (U) -- 0.8571 0.8571 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.08 2 6 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 -0.11 -0.06 3 1 -0.07 -0.28 0.36 0.03 0.44 -0.34 -0.01 0.22 -0.01 4 1 -0.07 0.27 -0.35 0.04 -0.44 0.34 0.01 0.21 0.00 5 17 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 17 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.76 0.01 0.00 0.61 0.00 0.00 -0.01 0.79 0.29 8 8 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 -0.04 9 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 0.41 16 17 18 A A A Frequencies -- 1476.6568 1536.3826 2997.9171 Red. masses -- 1.4608 1.0903 1.0547 Frc consts -- 1.8768 1.5163 5.5849 IR Inten -- 5.6144 5.6240 41.7702 Raman Activ -- 2.7884 13.3362 120.5094 Depolar (P) -- 0.7480 0.6525 0.0958 Depolar (U) -- 0.8558 0.7897 0.1748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 -0.04 0.00 -0.01 -0.08 0.00 -0.04 -0.05 2 6 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.13 -0.56 0.20 -0.42 0.16 0.54 0.59 0.21 0.34 4 1 -0.12 -0.57 0.20 0.42 0.16 0.54 -0.58 0.19 0.33 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.05 0.01 0.00 -0.05 -0.02 0.00 0.01 -0.04 8 8 0.00 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 -0.05 0.45 0.00 -0.01 0.07 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 3031.6970 3159.4752 3769.8533 Red. masses -- 1.1078 1.0882 1.0666 Frc consts -- 5.9993 6.4001 8.9311 IR Inten -- 38.3795 5.6354 32.0605 Raman Activ -- 91.4990 76.4657 116.8738 Depolar (P) -- 0.7499 0.2548 0.3062 Depolar (U) -- 0.8571 0.4061 0.4689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.08 0.00 0.00 0.00 3 1 0.56 0.22 0.35 -0.02 -0.01 -0.01 0.00 0.00 0.00 4 1 0.58 -0.22 -0.35 0.02 -0.01 -0.01 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.36 -0.93 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -1.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 113.96392 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 578.67546 645.315081047.82679 X 0.99995 -0.01013 -0.00007 Y 0.01013 0.99989 0.01116 Z -0.00005 -0.01116 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14968 0.13422 0.08266 Rotational constants (GHZ): 3.11875 2.79668 1.72237 Zero-point vibrational energy 163326.1 (Joules/Mol) 39.03588 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.63 221.10 302.88 413.73 476.06 (Kelvin) 806.21 985.27 1042.02 1372.31 1525.48 1634.42 1755.79 1814.89 1860.62 1923.70 2124.58 2210.51 4313.33 4361.93 4545.77 5423.97 Zero-point correction= 0.062208 (Hartree/Particle) Thermal correction to Energy= 0.068297 Thermal correction to Enthalpy= 0.069241 Thermal correction to Gibbs Free Energy= 0.031425 Sum of electronic and zero-point Energies= -1074.151408 Sum of electronic and thermal Energies= -1074.145319 Sum of electronic and thermal Enthalpies= -1074.144375 Sum of electronic and thermal Free Energies= -1074.182190 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.857 19.474 79.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.108 Rotational 0.889 2.981 27.461 Vibrational 41.080 13.513 12.021 Vibration 1 0.609 1.933 3.101 Vibration 2 0.619 1.899 2.626 Vibration 3 0.643 1.825 2.039 Vibration 4 0.685 1.697 1.488 Vibration 5 0.713 1.614 1.256 Vibration 6 0.916 1.117 0.523 Q Log10(Q) Ln(Q) Total Bot 0.351038D-14 -14.454646 -33.283052 Total V=0 0.144151D+15 14.158818 32.601884 Vib (Bot) 0.327833D-27 -27.484347 -63.285047 Vib (Bot) 1 0.170324D+01 0.231276 0.532532 Vib (Bot) 2 0.131810D+01 0.119949 0.276194 Vib (Bot) 3 0.943300D+00 -0.025350 -0.058370 Vib (Bot) 4 0.665902D+00 -0.176590 -0.406613 Vib (Bot) 5 0.564398D+00 -0.248414 -0.571995 Vib (Bot) 6 0.277275D+00 -0.557089 -1.282744 Vib (V=0) 0.134622D+02 1.129118 2.599889 Vib (V=0) 1 0.227511D+01 0.357003 0.822030 Vib (V=0) 2 0.190975D+01 0.280977 0.646972 Vib (V=0) 3 0.156762D+01 0.195241 0.449560 Vib (V=0) 4 0.133272D+01 0.124739 0.287223 Vib (V=0) 5 0.125402D+01 0.098304 0.226354 Vib (V=0) 6 0.107174D+01 0.030088 0.069279 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478196D+08 7.679606 17.682947 Rotational 0.223921D+06 5.350095 12.319048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029817 -0.000010266 -0.000038217 2 6 0.000110811 0.000035138 0.000062539 3 1 0.000000349 -0.000019615 0.000014583 4 1 0.000005014 0.000020558 -0.000004925 5 17 -0.000040058 -0.000037174 0.000032971 6 17 -0.000044067 0.000049627 -0.000006431 7 1 0.000026771 -0.000016943 -0.000031686 8 8 -0.000041294 -0.000028612 -0.000006183 9 1 0.000012292 0.000007287 -0.000022650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110811 RMS 0.000035879 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000030( 1) -0.000010( 10) -0.000038( 19) 2 C 0.000111( 2) 0.000035( 11) 0.000063( 20) 3 H 0.000000( 3) -0.000020( 12) 0.000015( 21) 4 H 0.000005( 4) 0.000021( 13) -0.000005( 22) 5 Cl -0.000040( 5) -0.000037( 14) 0.000033( 23) 6 Cl -0.000044( 6) 0.000050( 15) -0.000006( 24) 7 H 0.000027( 7) -0.000017( 16) -0.000032( 25) 8 O -0.000041( 8) -0.000029( 17) -0.000006( 26) 9 H 0.000012( 9) 0.000007( 18) -0.000023( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000110811 RMS 0.000035879 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 --- 0.00124 0.00434 0.01764 0.02370 0.04909 Eigenvalues --- 0.05460 0.06514 0.06813 0.10352 0.10624 Eigenvalues --- 0.14418 0.14435 0.17892 0.27243 0.33773 Eigenvalues --- 0.39312 0.62223 0.77263 0.81553 0.83637 Eigenvalues --- 1.06240 Angle between quadratic step and forces= 80.83 degrees. Linear search not attempted -- first point. TrRot= -0.000150 -0.000472 0.000245 1.004698 0.000431 -1.004289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.61688 -0.00003 0.00000 0.00011 -0.00002 -2.61691 Y1 0.51937 -0.00001 0.00000 -0.00112 -0.00231 0.51706 Z1 0.97204 -0.00004 0.00000 0.00068 0.00134 0.97338 X2 0.25694 0.00011 0.00000 0.00035 0.00022 0.25715 Y2 0.55868 0.00004 0.00000 -0.00003 -0.00002 0.55867 Z2 1.04482 0.00006 0.00000 0.00045 0.00044 1.04525 X3 -3.25261 0.00000 0.00000 -0.00053 -0.00144 -3.25406 Y3 2.49809 -0.00002 0.00000 -0.00135 -0.00275 2.49534 Z3 1.09887 0.00001 0.00000 -0.00099 -0.00090 1.09796 X4 -3.25187 0.00001 0.00000 0.00039 0.00106 -3.25081 Y4 -0.47628 0.00002 0.00000 0.00036 -0.00046 -0.47674 Z4 2.68682 0.00000 0.00000 0.00167 0.00284 2.68966 X5 1.54837 -0.00004 0.00000 -0.00153 -0.00300 1.54536 Y5 2.36090 -0.00004 0.00000 -0.00015 -0.00055 2.36036 Z5 -1.54078 0.00003 0.00000 -0.00030 -0.00127 -1.54205 X6 1.54907 -0.00004 0.00000 0.00061 0.00177 1.55085 Y6 -2.59213 0.00005 0.00000 0.00036 0.00093 -2.59121 Z6 1.10687 -0.00001 0.00000 0.00006 0.00089 1.10776 X7 0.89778 0.00003 0.00000 0.00102 0.00091 0.89869 Y7 1.48097 -0.00002 0.00000 0.00015 0.00106 1.48203 Z7 2.76985 -0.00003 0.00000 0.00000 -0.00050 2.76935 X8 -3.45111 -0.00004 0.00000 0.00051 0.00034 -3.45077 Y8 -0.66956 -0.00003 0.00000 -0.00370 -0.00604 -0.67560 Z8 -1.25496 -0.00001 0.00000 0.00184 0.00313 -1.25183 X9 -5.28124 0.00001 0.00000 0.00033 0.00017 -5.28107 Y9 -0.68365 0.00001 0.00000 0.01322 0.01014 -0.67351 Z9 -1.24057 -0.00002 0.00000 -0.00767 -0.00596 -1.24653 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010137 0.001800 NO RMS Displacement 0.002917 0.001200 NO Predicted change in Energy=-2.394266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4Cl2O1|PCUSER|10-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||2,2-Dichloro-1-ethanol||0,1|C, -1.3847954057,0.2748392923,0.5143803954|C,0.1359647579,0.2956423862,0. 552893877|H,-1.7212071203,1.3219320877,0.581494391|H,-1.7208169483,-0. 2520388858,1.4218019247|Cl,0.8193596817,1.2493358953,-0.8153430223|Cl, 0.819735191,-1.3716984885,0.5857294202|H,0.4750873364,0.7836953504,1.4 657434225|O,-1.8262475513,-0.3543178932,-0.6640965939|H,-2.7947118066, -0.3617713945,-0.6564813852||Version=x86-Win32-G03RevB.04|State=1-A|HF =-1074.2136157|RMSD=2.324e-009|RMSF=3.588e-005|Dipole=-1.1133131,0.446 9456,0.8508571|DipoleDeriv=0.371196,0.1078488,0.2018913,0.1547073,0.31 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 03:29:52 2010.