Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3704. 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 14-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; ----------------------------------------- Chloroacetic acid (Monochloroacetic acid) ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.62317 0.77514 -1.4486 C 0.45857 0.71123 0.3482 H 1.45693 0.69325 0.78093 C -0.29616 -0.51469 0.83238 O 0.13121 -1.2732 1.6713 O -1.51092 -0.63081 0.26204 H -1.91698 -1.43416 0.63896 H -0.07058 1.61636 0.65612 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 17 0 0.623166 0.775139 -1.448599 2 6 0 0.458565 0.711234 0.348201 3 1 0 1.456926 0.693250 0.780931 4 6 0 -0.296160 -0.514691 0.832380 5 8 0 0.131213 -1.273195 1.671298 6 8 0 -1.510917 -0.630813 0.262038 7 1 0 -1.916978 -1.434163 0.638961 8 1 0 -0.070580 1.616356 0.656116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 1.805454 0.000000 3 H 2.381736 1.088257 0.000000 4 C 2.776992 1.518859 2.129572 0.000000 5 O 3.764499 2.407428 2.533215 1.209033 0.000000 6 O 3.075271 2.384822 3.290970 1.347000 2.257268 7 H 3.961219 3.214106 3.991149 1.873470 2.299286 8 H 2.370391 1.092727 1.789127 2.150190 3.069336 6 7 8 6 O 0.000000 7 H 0.975873 0.000000 8 H 2.698080 3.565831 0.000000 Stoichiometry C2H3ClO2 Framework group C1[X(C2H3ClO2)] Deg. of freedom 18 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 17 0 1.741288 0.102156 -0.212355 2 6 0 0.297478 -0.666294 0.552212 3 1 0 0.322416 -1.731741 0.331973 4 6 0 -1.016597 -0.101545 0.041140 5 8 0 -1.912293 -0.786236 -0.395540 6 8 0 -1.090425 1.236506 0.177443 7 1 0 -1.964421 1.501046 -0.166762 8 1 0 0.376551 -0.501081 1.629479 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9240340 2.3827893 2.0474679 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom Cl1 Shell 1 S 6 bf 1 - 1 3.290558238185 0.193046606686 -0.401291910031 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 Cl1 Shell 2 SP 6 bf 2 - 5 3.290558238185 0.193046606686 -0.401291910031 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 Cl1 Shell 3 SP 3 bf 6 - 9 3.290558238185 0.193046606686 -0.401291910031 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 Cl1 Shell 4 SP 1 bf 10 - 13 3.290558238185 0.193046606686 -0.401291910031 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl1 Shell 5 D 1 bf 14 - 19 3.290558238185 0.193046606686 -0.401291910031 0.7500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 0.562152624902 -1.259113913700 1.043530253114 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 7 SP 3 bf 21 - 24 0.562152624902 -1.259113913700 1.043530253114 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 8 SP 1 bf 25 - 28 0.562152624902 -1.259113913700 1.043530253114 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 0.562152624902 -1.259113913700 1.043530253114 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 35 - 35 0.609277981176 -3.272515307289 0.627337321956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 11 S 1 bf 36 - 36 0.609277981176 -3.272515307289 0.627337321956 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 12 S 6 bf 37 - 37 -1.921090089962 -0.191892113606 0.077742519427 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 13 SP 3 bf 38 - 41 -1.921090089962 -0.191892113606 0.077742519427 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 14 SP 1 bf 42 - 45 -1.921090089962 -0.191892113606 0.077742519427 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 15 D 1 bf 46 - 51 -1.921090089962 -0.191892113606 0.077742519427 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 16 S 6 bf 52 - 52 -3.613709287228 -1.485769922132 -0.747462248597 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 O5 Shell 17 SP 3 bf 53 - 56 -3.613709287228 -1.485769922132 -0.747462248597 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 O5 Shell 18 SP 1 bf 57 - 60 -3.613709287228 -1.485769922132 -0.747462248597 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 19 D 1 bf 61 - 66 -3.613709287228 -1.485769922132 -0.747462248597 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 20 S 6 bf 67 - 67 -2.060603729444 2.336657357121 0.335318799282 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 O6 Shell 21 SP 3 bf 68 - 71 -2.060603729444 2.336657357121 0.335318799282 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 O6 Shell 22 SP 1 bf 72 - 75 -2.060603729444 2.336657357121 0.335318799282 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 23 D 1 bf 76 - 81 -2.060603729444 2.336657357121 0.335318799282 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 -3.712217674219 2.836566276043 -0.315133828159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 -3.712217674219 2.836566276043 -0.315133828159 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 0.711578567628 -0.946906598490 3.079269936013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 0.711578567628 -0.946906598490 3.079269936013 0.1612777588D+00 0.1000000000D+01 There are 85 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.4453874620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) 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) = -688.666929289 A.U. after 14 cycles Convg = 0.8732D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.69D-15 Conv= 1.00D-12. Inverted reduced A of dimension 142 with in-core refinement. Isotropic polarizability for W= 0.000000 35.30 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55002 -19.21547 -19.16072 -10.34500 -10.27038 Alpha occ. eigenvalues -- -9.46635 -7.23086 -7.22025 -7.22004 -1.12615 Alpha occ. eigenvalues -- -1.03639 -0.87001 -0.73557 -0.63009 -0.51532 Alpha occ. eigenvalues -- -0.49837 -0.48375 -0.45175 -0.41866 -0.41336 Alpha occ. eigenvalues -- -0.33776 -0.32496 -0.30944 -0.28797 Alpha virt. eigenvalues -- -0.03263 0.03671 0.06037 0.11634 0.13424 Alpha virt. eigenvalues -- 0.18959 0.27355 0.31665 0.38094 0.43300 Alpha virt. eigenvalues -- 0.45228 0.45811 0.52485 0.53718 0.58123 Alpha virt. eigenvalues -- 0.59298 0.60740 0.64979 0.76246 0.78082 Alpha virt. eigenvalues -- 0.81860 0.83319 0.84910 0.88140 0.90446 Alpha virt. eigenvalues -- 0.90795 0.92712 0.95057 1.01230 1.03988 Alpha virt. eigenvalues -- 1.06820 1.09210 1.15100 1.34548 1.38732 Alpha virt. eigenvalues -- 1.40317 1.50497 1.59274 1.70117 1.71509 Alpha virt. eigenvalues -- 1.78018 1.78130 1.82193 1.88495 1.95277 Alpha virt. eigenvalues -- 2.01964 2.10959 2.20478 2.29993 2.40621 Alpha virt. eigenvalues -- 2.45028 2.62715 2.68924 2.79437 2.93210 Alpha virt. eigenvalues -- 3.04681 3.78592 4.00528 4.12178 4.27803 Alpha virt. eigenvalues -- 4.41425 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.55002 -19.21547 -19.16072 -10.34500 -10.27038 1 1 Cl 1S 0.99600 0.00000 0.00000 0.00000 -0.00001 2 2S 0.01517 0.00001 0.00001 -0.00007 -0.00002 3 2PX -0.00004 0.00002 0.00000 -0.00003 0.00002 4 2PY -0.00002 -0.00002 0.00000 0.00000 0.00000 5 2PZ 0.00002 0.00000 -0.00001 0.00000 0.00000 6 3S -0.02103 0.00001 0.00002 -0.00014 0.00006 7 3PX 0.00004 -0.00009 -0.00004 0.00022 -0.00024 8 3PY 0.00001 0.00008 0.00001 0.00002 -0.00009 9 3PZ -0.00002 0.00002 0.00004 0.00001 0.00010 10 4S 0.00159 -0.00024 0.00000 0.00073 0.00287 11 4PX -0.00002 0.00016 0.00005 -0.00050 -0.00152 12 4PY -0.00001 -0.00006 -0.00002 -0.00015 -0.00069 13 4PZ 0.00002 -0.00013 0.00008 0.00004 0.00065 14 5XX 0.00755 0.00007 0.00000 -0.00008 -0.00007 15 5YY 0.00756 0.00004 0.00001 -0.00015 -0.00016 16 5ZZ 0.00756 0.00004 0.00007 -0.00018 -0.00016 17 5XY 0.00000 -0.00002 0.00001 -0.00002 0.00001 18 5XZ 0.00000 0.00002 -0.00003 0.00002 -0.00001 19 5YZ 0.00000 0.00001 0.00000 -0.00005 0.00004 20 2 C 1S -0.00001 0.00001 0.00001 0.00139 0.99303 21 2S 0.00002 0.00013 0.00008 -0.00018 0.05000 22 2PX 0.00006 -0.00003 0.00002 0.00019 0.00032 23 2PY 0.00003 0.00007 0.00004 -0.00009 0.00043 24 2PZ -0.00003 -0.00001 0.00002 0.00008 -0.00029 25 3S 0.00025 0.00006 -0.00080 0.00482 -0.01854 26 3PX -0.00009 0.00031 0.00012 -0.00242 0.00080 27 3PY -0.00004 0.00013 -0.00099 0.00121 -0.00093 28 3PZ -0.00002 0.00008 -0.00017 -0.00068 0.00101 29 4XX -0.00003 -0.00003 0.00001 -0.00041 -0.00913 30 4YY -0.00003 -0.00002 -0.00001 -0.00020 -0.00893 31 4ZZ -0.00003 0.00003 0.00000 -0.00017 -0.00894 32 4XY -0.00001 0.00002 0.00003 0.00006 -0.00008 33 4XZ 0.00002 -0.00005 0.00001 -0.00009 0.00003 34 4YZ 0.00000 -0.00001 0.00001 0.00005 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82 7 H 1S 0.00008 -0.00005 0.00001 0.00042 0.00000 83 2S 0.00132 -0.00178 0.00033 0.00048 0.00002 84 8 H 1S -0.00001 0.00000 0.00005 -0.00001 0.00008 85 2S -0.00052 0.00011 0.00054 -0.00004 0.00025 51 52 53 54 55 51 4YZ 0.00289 52 5 O 1S -0.00010 2.07865 53 2S 0.00100 -0.04255 0.50457 54 2PX 0.00261 0.00000 0.00000 0.66618 55 2PY -0.00015 0.00000 0.00000 0.00000 0.73358 56 2PZ 0.00064 0.00000 0.00000 0.00000 0.00000 57 3S 0.00055 -0.04040 0.44738 0.00000 0.00000 58 3PX 0.00104 0.00000 0.00000 0.19610 0.00000 59 3PY 0.00010 0.00000 0.00000 0.00000 0.23289 60 3PZ 0.00137 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00019 -0.00037 -0.00551 0.00000 0.00000 62 4YY 0.00000 -0.00038 -0.00563 0.00000 0.00000 63 4ZZ 0.00002 -0.00044 -0.00405 0.00000 0.00000 64 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00005 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 67 6 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00022 0.00000 0.00000 0.00000 -0.00001 69 2PX -0.00001 0.00000 0.00000 0.00000 -0.00002 70 2PY 0.00048 0.00000 -0.00001 0.00001 -0.00010 71 2PZ 0.00377 0.00000 0.00000 0.00000 -0.00001 72 3S 0.00037 -0.00001 0.00017 0.00123 -0.00389 73 3PX -0.00002 0.00002 -0.00033 0.00002 -0.00128 74 3PY 0.00021 0.00002 -0.00023 0.00112 -0.00691 75 3PZ 0.00560 0.00001 -0.00011 -0.00026 -0.00097 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00003 0.00000 0.00001 -0.00001 0.00005 78 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00023 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00004 0.00000 0.00000 0.00000 -0.00002 83 2S 0.00007 -0.00002 0.00025 0.00006 0.00190 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00005 0.00000 0.00005 0.00033 -0.00001 56 57 58 59 60 56 2PZ 0.59048 57 3S 0.00000 0.75318 58 3PX 0.00000 0.00000 0.23500 59 3PY 0.00000 0.00000 0.00000 0.29962 60 3PZ 0.18939 0.00000 0.00000 0.00000 0.24514 61 4XX 0.00000 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-0.00001 0.00000 82 7 H 1S 0.00000 -0.00063 0.00003 -0.00092 -0.00005 83 2S -0.00009 0.00093 0.00027 0.00830 -0.00038 84 8 H 1S 0.00000 0.00001 0.00010 0.00000 -0.00007 85 2S -0.00020 0.00019 0.00246 -0.00009 -0.00154 61 62 63 64 65 61 4XX 0.00252 62 4YY -0.00009 0.00168 63 4ZZ -0.00006 -0.00002 0.00105 64 4XY 0.00000 0.00000 0.00000 0.00132 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00123 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00014 -0.00039 0.00003 -0.00004 0.00001 73 3PX 0.00008 -0.00001 0.00000 0.00000 0.00000 74 3PY 0.00018 -0.00004 0.00008 -0.00006 -0.00001 75 3PZ -0.00002 -0.00004 0.00003 -0.00004 -0.00003 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00001 0.00000 0.00001 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00011 0.00013 -0.00003 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00003 0.00000 -0.00001 0.00000 -0.00001 66 67 68 69 70 66 4YZ 0.00090 67 6 O 1S 0.00000 2.07518 68 2S 0.00000 -0.04184 0.51142 69 2PX 0.00000 0.00000 0.00000 0.66565 70 2PY 0.00000 0.00000 0.00000 0.00000 0.60782 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00004 -0.04002 0.44295 0.00000 0.00000 73 3PX -0.00003 0.00000 0.00000 0.20046 0.00000 74 3PY -0.00004 0.00000 0.00000 0.00000 0.17913 75 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00060 0.00198 0.00000 0.00000 77 4YY 0.00000 -0.00052 -0.00082 0.00000 0.00000 78 4ZZ 0.00000 -0.00043 -0.00395 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 -0.00104 0.01804 0.07126 0.00607 83 2S 0.00000 0.00103 -0.01320 0.01676 0.00269 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 0.00012 -0.00001 0.00004 71 72 73 74 75 71 2PZ 0.75808 72 3S 0.00000 0.76812 73 3PX 0.00000 0.00000 0.24476 74 3PY 0.00000 0.00000 0.00000 0.21934 75 3PZ 0.26762 0.00000 0.00000 0.00000 0.37926 76 4XX 0.00000 -0.00384 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00518 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00727 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.01107 0.00966 0.08253 0.00429 0.01329 83 2S 0.00244 -0.06114 0.02937 0.00467 0.00431 84 8 H 1S 0.00000 -0.00002 0.00000 -0.00005 -0.00020 85 2S 0.00013 0.00110 -0.00034 0.00012 0.00080 76 77 78 79 80 76 4XX 0.00340 77 4YY -0.00016 0.00167 78 4ZZ -0.00002 -0.00003 0.00101 79 4XY 0.00000 0.00000 0.00000 0.00171 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00138 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.01067 -0.00113 0.00018 0.00000 0.00276 83 2S 0.00498 -0.00087 0.00093 0.00002 0.00020 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 -0.00003 0.00001 -0.00002 0.00000 81 82 83 84 85 81 4YZ 0.00119 82 7 H 1S 0.00002 0.18951 83 2S 0.00001 0.05199 0.05534 84 8 H 1S 0.00000 0.00000 -0.00001 0.21157 85 2S 0.00000 -0.00001 -0.00035 0.09340 0.11739 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98789 3 2PX 1.98966 4 2PY 1.99187 5 2PZ 1.99184 6 3S 1.46737 7 3PX 1.07128 8 3PY 1.26320 9 3PZ 1.25824 10 4S 0.53340 11 4PX 0.37742 12 4PY 0.56765 13 4PZ 0.56452 14 5XX -0.00111 15 5YY -0.01797 16 5ZZ -0.01731 17 5XY 0.00716 18 5XZ 0.00706 19 5YZ 0.00233 20 2 C 1S 1.99208 21 2S 0.68874 22 2PX 0.60914 23 2PY 0.73009 24 2PZ 0.72592 25 3S 0.69439 26 3PX 0.25305 27 3PY 0.34780 28 3PZ 0.35965 29 4XX 0.00127 30 4YY 0.00795 31 4ZZ 0.00864 32 4XY 0.00755 33 4XZ 0.00670 34 4YZ 0.00372 35 3 H 1S 0.52247 36 2S 0.25032 37 4 C 1S 1.99200 38 2S 0.73326 39 2PX 0.72440 40 2PY 0.66021 41 2PZ 0.54326 42 3S 0.27078 43 3PX 0.11872 44 3PY 0.05849 45 3PZ 0.24132 46 4XX 0.01163 47 4YY 0.02161 48 4ZZ -0.02167 49 4XY 0.02990 50 4XZ 0.01351 51 4YZ 0.02230 52 5 O 1S 1.99252 53 2S 0.90808 54 2PX 0.97347 55 2PY 1.04563 56 2PZ 0.85432 57 3S 1.02455 58 3PX 0.50939 59 3PY 0.59281 60 3PZ 0.53813 61 4XX -0.00563 62 4YY -0.00896 63 4ZZ -0.00752 64 4XY 0.00774 65 4XZ 0.00631 66 4YZ 0.00448 67 6 O 1S 1.99239 68 2S 0.90930 69 2PX 0.96447 70 2PY 0.90583 71 2PZ 1.06007 72 3S 0.95388 73 3PX 0.55904 74 3PY 0.46796 75 3PZ 0.69262 76 4XX 0.01570 77 4YY 0.00907 78 4ZZ -0.00857 79 4XY 0.00466 80 4XZ 0.00429 81 4YZ 0.00492 82 7 H 1S 0.46225 83 2S 0.11873 84 8 H 1S 0.52063 85 2S 0.25513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.944621 0.216963 -0.040201 -0.042473 0.001867 0.005571 2 C 0.216963 5.375500 0.359790 0.303234 -0.071646 -0.105728 3 H -0.040201 0.359790 0.503457 -0.031797 0.003871 0.003197 4 C -0.042473 0.303234 -0.031797 4.350228 0.587825 0.281964 5 O 0.001867 -0.071646 0.003871 0.587825 7.988415 -0.085831 6 O 0.005571 -0.105728 0.003197 0.281964 -0.085831 8.214925 7 H -0.000827 0.010473 -0.000260 -0.006329 0.009598 0.219870 8 H -0.042377 0.348090 -0.025270 -0.022928 0.001215 0.001640 7 8 1 Cl -0.000827 -0.042377 2 C 0.010473 0.348090 3 H -0.000260 -0.025270 4 C -0.006329 -0.022928 5 O 0.009598 0.001215 6 O 0.219870 0.001640 7 H 0.348825 -0.000369 8 H -0.000369 0.515759 Mulliken atomic charges: 1 1 Cl -0.043144 2 C -0.436676 3 H 0.227211 4 C 0.580275 5 O -0.435315 6 O -0.535609 7 H 0.419018 8 H 0.224240 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.043144 2 C 0.014775 3 H 0.000000 4 C 0.580275 5 O -0.435315 6 O -0.116590 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.266505 2 C 0.265515 3 H 0.005469 4 C 1.040659 5 O -0.681202 6 O -0.660974 7 H 0.290161 8 H 0.006877 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.266505 2 C 0.277861 3 H 0.000000 4 C 1.040659 5 O -0.681202 6 O -0.370813 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 555.9156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7359 Y= 0.4668 Z= 1.1986 Tot= 1.4819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4728 YY= -34.3627 ZZ= -34.0129 XY= -5.7732 XZ= -0.3653 YZ= -2.4317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1900 YY= 0.9201 ZZ= 1.2699 XY= -5.7732 XZ= -0.3653 YZ= -2.4317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.8986 YYY= 3.2300 ZZZ= 1.3302 XYY= -4.2597 XXY= 16.4788 XXZ= -0.0165 XZZ= -1.3192 YZZ= 0.6231 YYZ= -1.1925 XYZ= 2.1686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.4820 YYYY= -127.2198 ZZZZ= -58.0220 XXXY= -26.9757 XXXZ= -7.7489 YYYX= -14.6490 YYYZ= -2.1785 ZZZX= 2.0478 ZZZY= -0.1495 XXYY= -90.2599 XXZZ= -87.6360 YYZZ= -33.7557 XXYZ= -6.7130 YYXZ= 1.6178 ZZXY= -0.5835 N-N= 2.144453874620D+02 E-N=-2.058174930916D+03 KE= 6.852719305397D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.55002 136.90709 2 (A)--O -19.21547 29.02641 3 (A)--O -19.16072 29.02725 4 (A)--O -10.34500 15.88687 5 (A)--O -10.27038 15.88502 6 (A)--O -9.46635 21.54798 7 (A)--O -7.23086 20.53492 8 (A)--O -7.22025 20.55448 9 (A)--O -7.22004 20.55511 10 (A)--O -1.12615 2.49492 11 (A)--O -1.03639 2.83395 12 (A)--O -0.87001 2.42151 13 (A)--O -0.73557 2.20439 14 (A)--O -0.63009 1.89191 15 (A)--O -0.51532 1.63424 16 (A)--O -0.49837 2.21676 17 (A)--O -0.48375 1.69037 18 (A)--O -0.45175 1.53629 19 (A)--O -0.41866 1.97744 20 (A)--O -0.41336 2.33978 21 (A)--O -0.33776 2.35771 22 (A)--O -0.32496 2.35710 23 (A)--O -0.30944 2.30198 24 (A)--O -0.28797 2.45248 25 (A)--V -0.03263 2.30544 26 (A)--V 0.03671 2.01587 27 (A)--V 0.06037 1.34948 28 (A)--V 0.11634 1.14686 29 (A)--V 0.13424 1.07001 30 (A)--V 0.18959 2.28774 31 (A)--V 0.27355 2.12720 32 (A)--V 0.31665 2.08764 33 (A)--V 0.38094 2.28960 34 (A)--V 0.43300 2.65938 35 (A)--V 0.45228 2.70242 36 (A)--V 0.45811 2.66118 37 (A)--V 0.52485 2.14641 38 (A)--V 0.53718 2.27942 39 (A)--V 0.58123 2.06648 40 (A)--V 0.59298 2.17145 41 (A)--V 0.60740 2.01152 42 (A)--V 0.64979 3.15177 43 (A)--V 0.76246 3.10888 44 (A)--V 0.78082 2.51891 45 (A)--V 0.81860 2.63724 46 (A)--V 0.83319 2.60310 47 (A)--V 0.84910 2.48111 48 (A)--V 0.88140 2.64268 49 (A)--V 0.90446 2.99161 50 (A)--V 0.90795 2.77896 51 (A)--V 0.92712 3.09017 52 (A)--V 0.95057 2.92329 53 (A)--V 1.01230 2.88793 54 (A)--V 1.03988 3.20804 55 (A)--V 1.06820 2.76079 56 (A)--V 1.09210 2.89530 57 (A)--V 1.15100 2.90063 58 (A)--V 1.34548 2.67726 59 (A)--V 1.38732 2.63426 60 (A)--V 1.40317 2.66235 61 (A)--V 1.50497 2.87365 62 (A)--V 1.59274 3.05993 63 (A)--V 1.70117 2.93860 64 (A)--V 1.71509 3.17592 65 (A)--V 1.78018 2.95254 66 (A)--V 1.78130 2.97085 67 (A)--V 1.82193 3.12249 68 (A)--V 1.88495 3.39980 69 (A)--V 1.95277 3.31270 70 (A)--V 2.01964 3.51400 71 (A)--V 2.10959 3.67953 72 (A)--V 2.20478 3.66552 73 (A)--V 2.29993 3.77120 74 (A)--V 2.40621 3.73750 75 (A)--V 2.45028 3.99972 76 (A)--V 2.62715 3.93614 77 (A)--V 2.68924 4.87603 78 (A)--V 2.79437 4.63540 79 (A)--V 2.93210 5.09811 80 (A)--V 3.04681 4.78028 81 (A)--V 3.78592 10.49862 82 (A)--V 4.00528 10.59541 83 (A)--V 4.12178 11.20933 84 (A)--V 4.27803 14.07667 85 (A)--V 4.41425 10.54409 Total kinetic energy from orbitals= 6.852719305397D+02 Exact polarizability: 45.116 3.412 34.629 -0.041 -0.657 26.152 Approx polarizability: 62.517 12.079 53.105 0.363 1.247 38.186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000002758 0.000000334 0.000001025 2 6 0.000001015 -0.000001721 0.000001132 3 1 -0.000001008 0.000000356 0.000002543 4 6 -0.000000835 0.000001708 -0.000000594 5 8 -0.000000687 -0.000002272 -0.000001376 6 8 -0.000000493 0.000000937 0.000000104 7 1 -0.000000359 0.000000702 -0.000002444 8 1 -0.000000391 -0.000000044 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002758 RMS 0.000001310 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cl 0.000003( 1) 0.000000( 9) 0.000001( 17) 2 C 0.000001( 2) -0.000002( 10) 0.000001( 18) 3 H -0.000001( 3) 0.000000( 11) 0.000003( 19) 4 C -0.000001( 4) 0.000002( 12) -0.000001( 20) 5 O -0.000001( 5) -0.000002( 13) -0.000001( 21) 6 O 0.000000( 6) 0.000001( 14) 0.000000( 22) 7 H 0.000000( 7) 0.000001( 15) -0.000002( 23) 8 H 0.000000( 8) 0.000000( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000002758 RMS 0.000001310 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.4453874620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 214.4453874620 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) = -688.667556979 A.U. after 10 cycles Convg = 0.4542D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55355 -19.21210 -19.15757 -10.34238 -10.27159 Alpha occ. eigenvalues -- -9.46994 -7.23436 -7.22388 -7.22368 -1.12284 Alpha occ. eigenvalues -- -1.03306 -0.87264 -0.73619 -0.62827 -0.51441 Alpha occ. eigenvalues -- -0.49541 -0.48295 -0.45208 -0.41868 -0.41120 Alpha occ. eigenvalues -- -0.33471 -0.32654 -0.31314 -0.28643 Alpha virt. eigenvalues -- -0.03211 0.03573 0.06563 0.11577 0.13333 Alpha virt. eigenvalues -- 0.19016 0.27600 0.31851 0.37674 0.42912 Alpha virt. eigenvalues -- 0.44842 0.45376 0.52538 0.53679 0.57968 Alpha virt. eigenvalues -- 0.59482 0.60754 0.65290 0.76553 0.78206 Alpha virt. eigenvalues -- 0.81725 0.83407 0.85123 0.87853 0.90471 Alpha virt. eigenvalues -- 0.90666 0.92781 0.95215 1.01343 1.04319 Alpha virt. eigenvalues -- 1.06807 1.09288 1.15093 1.34714 1.39023 Alpha virt. eigenvalues -- 1.40404 1.50690 1.59501 1.70362 1.71708 Alpha virt. eigenvalues -- 1.78322 1.78425 1.82390 1.88753 1.95400 Alpha virt. eigenvalues -- 2.02158 2.10953 2.20437 2.30165 2.40836 Alpha virt. eigenvalues -- 2.45257 2.63024 2.69184 2.79690 2.93600 Alpha virt. eigenvalues -- 3.04961 3.78929 4.00687 4.12341 4.27536 Alpha virt. eigenvalues -- 4.41491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.959603 0.213651 -0.040287 -0.042455 0.001850 0.005919 2 C 0.213651 5.380953 0.359575 0.301327 -0.071453 -0.106918 3 H -0.040287 0.359575 0.502433 -0.031110 0.004062 0.003184 4 C -0.042455 0.301327 -0.031110 4.347282 0.589061 0.282587 5 O 0.001850 -0.071453 0.004062 0.589061 7.980122 -0.085802 6 O 0.005919 -0.106918 0.003184 0.282587 -0.085802 8.216094 7 H -0.000823 0.010387 -0.000256 -0.006389 0.009352 0.221426 8 H -0.042648 0.348382 -0.024921 -0.022617 0.001140 0.001813 7 8 1 Cl -0.000823 -0.042648 2 C 0.010387 0.348382 3 H -0.000256 -0.024921 4 C -0.006389 -0.022617 5 O 0.009352 0.001140 6 O 0.221426 0.001813 7 H 0.342947 -0.000356 8 H -0.000356 0.515202 Mulliken atomic charges: 1 1 Cl -0.054811 2 C -0.435903 3 H 0.227320 4 C 0.582315 5 O -0.428333 6 O -0.538303 7 H 0.423711 8 H 0.224005 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.054811 2 C 0.015421 3 H 0.000000 4 C 0.582315 5 O -0.428333 6 O -0.114592 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.281611 2 C 0.272419 3 H 0.005648 4 C 1.037265 5 O -0.671382 6 O -0.664870 7 H 0.296388 8 H 0.006143 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.281611 2 C 0.284211 3 H 0.000000 4 C 1.037265 5 O -0.671382 6 O -0.368483 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 555.9186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9526 Y= 0.4502 Z= 1.1988 Tot= 1.5960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5013 YY= -34.3292 ZZ= -34.0221 XY= -5.7739 XZ= -0.3191 YZ= -2.4268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2171 YY= 0.9550 ZZ= 1.2621 XY= -5.7739 XZ= -0.3191 YZ= -2.4268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2893 YYY= 3.2422 ZZZ= 1.3333 XYY= -4.5050 XXY= 16.4392 XXZ= -0.0273 XZZ= -1.4628 YZZ= 0.6101 YYZ= -1.2024 XYZ= 2.1793 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.9609 YYYY= -127.0724 ZZZZ= -58.0552 XXXY= -27.0531 XXXZ= -7.3701 YYYX= -14.7291 YYYZ= -2.1818 ZZZX= 2.1008 ZZZY= -0.1392 XXYY= -90.0600 XXZZ= -87.7035 YYZZ= -33.7460 XXYZ= -6.6576 YYXZ= 1.6572 ZZXY= -0.5686 N-N= 2.144453874620D+02 E-N=-2.058176895064D+03 KE= 6.852701921001D+02 Exact polarizability: 45.105 3.470 34.599 -0.036 -0.638 26.153 Approx polarizability: 62.537 12.188 53.098 0.439 1.312 38.184 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000849139 0.000214309 -0.000216934 2 6 -0.000783841 -0.000523788 0.000569393 3 1 0.000045058 0.000050375 -0.000092281 4 6 -0.002182286 0.000344658 -0.000821618 5 8 0.001657774 -0.000002043 0.000479083 6 8 0.000779319 -0.000248342 0.000039376 7 1 -0.000400997 0.000115588 0.000110797 8 1 0.000035834 0.000049243 -0.000067815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182286 RMS 0.000690391 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.4453874620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 214.4453874620 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) = -688.666462715 A.U. after 10 cycles Convg = 0.4626D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54651 -19.21884 -19.16390 -10.34762 -10.26919 Alpha occ. eigenvalues -- -9.46279 -7.22738 -7.21665 -7.21644 -1.12947 Alpha occ. eigenvalues -- -1.03974 -0.86744 -0.73498 -0.63190 -0.51637 Alpha occ. eigenvalues -- -0.50134 -0.48468 -0.45148 -0.41941 -0.41447 Alpha occ. eigenvalues -- -0.34106 -0.32363 -0.30574 -0.28901 Alpha virt. eigenvalues -- -0.03333 0.03776 0.05504 0.11699 0.13517 Alpha virt. eigenvalues -- 0.18897 0.27113 0.31477 0.38493 0.43702 Alpha virt. eigenvalues -- 0.45602 0.46248 0.52420 0.53770 0.58279 Alpha virt. eigenvalues -- 0.59118 0.60732 0.64669 0.75914 0.77974 Alpha virt. eigenvalues -- 0.81986 0.83104 0.84820 0.88421 0.90388 Alpha virt. eigenvalues -- 0.90890 0.92698 0.94917 1.01107 1.03652 Alpha virt. eigenvalues -- 1.06823 1.09168 1.15112 1.34380 1.38440 Alpha virt. eigenvalues -- 1.40229 1.50306 1.59046 1.69869 1.71310 Alpha virt. eigenvalues -- 1.77696 1.77847 1.81998 1.88239 1.95153 Alpha virt. eigenvalues -- 2.01769 2.10967 2.20519 2.29821 2.40407 Alpha virt. eigenvalues -- 2.44800 2.62406 2.68663 2.79184 2.92820 Alpha virt. eigenvalues -- 3.04400 3.78253 4.00360 4.12017 4.28069 Alpha virt. eigenvalues -- 4.41362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.929854 0.220020 -0.040114 -0.042479 0.001883 0.005231 2 C 0.220020 5.370663 0.359977 0.304876 -0.071811 -0.104551 3 H -0.040114 0.359977 0.504505 -0.032479 0.003680 0.003211 4 C -0.042479 0.304876 -0.032479 4.353616 0.586437 0.281321 5 O 0.001883 -0.071811 0.003680 0.586437 7.996798 -0.085864 6 O 0.005231 -0.104551 0.003211 0.281321 -0.085864 8.213822 7 H -0.000832 0.010557 -0.000263 -0.006273 0.009845 0.218240 8 H -0.042110 0.347759 -0.025628 -0.023229 0.001289 0.001465 7 8 1 Cl -0.000832 -0.042110 2 C 0.010557 0.347759 3 H -0.000263 -0.025628 4 C -0.006273 -0.023229 5 O 0.009845 0.001289 6 O 0.218240 0.001465 7 H 0.354837 -0.000382 8 H -0.000382 0.516350 Mulliken atomic charges: 1 1 Cl -0.031454 2 C -0.437491 3 H 0.227110 4 C 0.578210 5 O -0.442256 6 O -0.532876 7 H 0.414271 8 H 0.224486 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.031454 2 C 0.014106 3 H 0.000000 4 C 0.578210 5 O -0.442256 6 O -0.118605 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.251511 2 C 0.258630 3 H 0.005318 4 C 1.044007 5 O -0.690975 6 O -0.657017 7 H 0.283857 8 H 0.007691 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.251511 2 C 0.271639 3 H 0.000000 4 C 1.044007 5 O -0.690975 6 O -0.373160 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 555.9137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5192 Y= 0.4830 Z= 1.1984 Tot= 1.3925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4453 YY= -34.3967 ZZ= -34.0040 XY= -5.7720 XZ= -0.4114 YZ= -2.4363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1633 YY= 0.8853 ZZ= 1.2780 XY= -5.7720 XZ= -0.4114 YZ= -2.4363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5084 YYY= 3.2168 ZZZ= 1.3271 XYY= -4.0136 XXY= 16.5162 XXZ= -0.0054 XZZ= -1.1757 YZZ= 0.6360 YYZ= -1.1825 XYZ= 2.1578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.0178 YYYY= -127.3701 ZZZZ= -57.9899 XXXY= -26.8946 XXXZ= -8.1264 YYYX= -14.5665 YYYZ= -2.1745 ZZZX= 1.9952 ZZZY= -0.1594 XXYY= -90.4637 XXZZ= -87.5701 YYZZ= -33.7660 XXYZ= -6.7671 YYXZ= 1.5782 ZZXY= -0.5981 N-N= 2.144453874620D+02 E-N=-2.058172618010D+03 KE= 6.852736466493D+02 Exact polarizability: 45.141 3.353 34.660 -0.044 -0.676 26.149 Approx polarizability: 62.529 11.972 53.115 0.289 1.182 38.190 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000798912 -0.000209375 0.000206231 2 6 0.000754821 0.000507833 -0.000561384 3 1 -0.000049832 -0.000053897 0.000092756 4 6 0.002198003 -0.000333897 0.000830882 5 8 -0.001690597 -0.000005222 -0.000491061 6 8 -0.000763274 0.000246720 -0.000033014 7 1 0.000382987 -0.000107949 -0.000115913 8 1 -0.000033195 -0.000044212 0.000071503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198003 RMS 0.000690358 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.4453874620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 214.4453874620 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) = -688.666644058 A.U. after 10 cycles Convg = 0.2915D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54966 -19.21719 -19.16038 -10.34475 -10.26897 Alpha occ. eigenvalues -- -9.46603 -7.23050 -7.21994 -7.21974 -1.12714 Alpha occ. eigenvalues -- -1.03660 -0.86943 -0.73511 -0.63080 -0.51459 Alpha occ. eigenvalues -- -0.49880 -0.48337 -0.45070 -0.41869 -0.41379 Alpha occ. eigenvalues -- -0.33831 -0.32474 -0.30911 -0.28754 Alpha virt. eigenvalues -- -0.03224 0.03720 0.05707 0.11866 0.13696 Alpha virt. eigenvalues -- 0.19012 0.27378 0.31740 0.38056 0.43262 Alpha virt. eigenvalues -- 0.45229 0.45814 0.52510 0.53853 0.58188 Alpha virt. eigenvalues -- 0.59336 0.60865 0.64990 0.75987 0.78083 Alpha virt. eigenvalues -- 0.82015 0.83474 0.85045 0.88176 0.90467 Alpha virt. eigenvalues -- 0.90838 0.92586 0.94902 1.01220 1.04049 Alpha virt. eigenvalues -- 1.06866 1.09311 1.15066 1.34468 1.38688 Alpha virt. eigenvalues -- 1.40374 1.50457 1.59347 1.69983 1.71494 Alpha virt. eigenvalues -- 1.78068 1.78162 1.82225 1.88512 1.95339 Alpha virt. eigenvalues -- 2.02018 2.11030 2.20592 2.29936 2.40610 Alpha virt. eigenvalues -- 2.44997 2.62742 2.68852 2.79360 2.93323 Alpha virt. eigenvalues -- 3.04678 3.78427 4.00600 4.12229 4.27831 Alpha virt. eigenvalues -- 4.41501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.950252 0.215590 -0.039582 -0.042406 0.001878 0.005615 2 C 0.215590 5.373053 0.361239 0.304231 -0.071157 -0.105522 3 H -0.039582 0.361239 0.491988 -0.031474 0.003718 0.003132 4 C -0.042406 0.304231 -0.031474 4.353535 0.588918 0.277336 5 O 0.001878 -0.071157 0.003718 0.588918 7.981338 -0.085843 6 O 0.005615 -0.105522 0.003132 0.277336 -0.085843 8.225130 7 H -0.000843 0.010583 -0.000258 -0.006267 0.010051 0.218545 8 H -0.042587 0.348231 -0.024471 -0.023154 0.001193 0.001689 7 8 1 Cl -0.000843 -0.042587 2 C 0.010583 0.348231 3 H -0.000258 -0.024471 4 C -0.006267 -0.023154 5 O 0.010051 0.001193 6 O 0.218545 0.001689 7 H 0.353012 -0.000377 8 H -0.000377 0.515679 Mulliken atomic charges: 1 1 Cl -0.047916 2 C -0.436248 3 H 0.235709 4 C 0.579280 5 O -0.430095 6 O -0.540082 7 H 0.415555 8 H 0.223797 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.047916 2 C 0.023259 3 H 0.000000 4 C 0.579280 5 O -0.430095 6 O -0.124527 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.271664 2 C 0.266163 3 H 0.012687 4 C 1.038341 5 O -0.674071 6 O -0.663718 7 H 0.285185 8 H 0.007077 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.271664 2 C 0.285926 3 H 0.000000 4 C 1.038341 5 O -0.674071 6 O -0.378532 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 555.9186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7522 Y= 0.3006 Z= 1.2018 Tot= 1.4493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5102 YY= -34.3316 ZZ= -34.0107 XY= -5.7090 XZ= -0.3375 YZ= -2.4401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2261 YY= 0.9525 ZZ= 1.2735 XY= -5.7090 XZ= -0.3375 YZ= -2.4401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0674 YYY= 2.6938 ZZZ= 1.3397 XYY= -4.1887 XXY= 16.0821 XXZ= -0.0164 XZZ= -1.3396 YZZ= 0.5349 YYZ= -1.1696 XYZ= 2.1504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.7917 YYYY= -127.0009 ZZZZ= -58.0124 XXXY= -26.6823 XXXZ= -7.6246 YYYX= -14.4048 YYYZ= -2.2445 ZZZX= 2.0892 ZZZY= -0.1706 XXYY= -90.3567 XXZZ= -87.6575 YYZZ= -33.7255 XXYZ= -6.6512 YYXZ= 1.6671 ZZXY= -0.5621 N-N= 2.144453874620D+02 E-N=-2.058181429678D+03 KE= 6.852734938839D+02 Exact polarizability: 45.174 3.381 34.567 -0.021 -0.674 26.154 Approx polarizability: 62.590 12.046 52.975 0.411 1.223 38.191 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000140946 0.000341181 -0.000096408 2 6 -0.000419907 -0.000324340 0.000124065 3 1 0.000116308 0.000032665 0.000001743 4 6 -0.000129097 -0.002993429 -0.000465820 5 8 0.000565046 0.001419918 0.000338632 6 8 -0.000327979 0.002306136 0.000105129 7 1 0.000011087 -0.000640600 0.000006883 8 1 0.000043597 -0.000141531 -0.000014224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002993429 RMS 0.000865328 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.4453874620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 214.4453874620 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) = -688.667338184 A.U. after 10 cycles Convg = 0.2898D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55039 -19.21377 -19.16108 -10.34525 -10.27181 Alpha occ. eigenvalues -- -9.46669 -7.23123 -7.22057 -7.22037 -1.12520 Alpha occ. eigenvalues -- -1.03617 -0.87062 -0.73606 -0.62940 -0.51605 Alpha occ. eigenvalues -- -0.49801 -0.48417 -0.45279 -0.41867 -0.41287 Alpha occ. eigenvalues -- -0.33720 -0.32517 -0.30978 -0.28841 Alpha virt. eigenvalues -- -0.03303 0.03618 0.06352 0.11388 0.13180 Alpha virt. eigenvalues -- 0.18903 0.27333 0.31592 0.38122 0.43339 Alpha virt. eigenvalues -- 0.45231 0.45811 0.52459 0.53582 0.58055 Alpha virt. eigenvalues -- 0.59258 0.60620 0.64968 0.76482 0.78103 Alpha virt. eigenvalues -- 0.81698 0.83158 0.84776 0.88095 0.90418 Alpha virt. eigenvalues -- 0.90751 0.92844 0.95220 1.01244 1.03930 Alpha virt. eigenvalues -- 1.06774 1.09110 1.15134 1.34628 1.38775 Alpha virt. eigenvalues -- 1.40259 1.50536 1.59201 1.70239 1.71531 Alpha virt. eigenvalues -- 1.77959 1.78107 1.82157 1.88481 1.95213 Alpha virt. eigenvalues -- 2.01911 2.10888 2.20363 2.30047 2.40631 Alpha virt. eigenvalues -- 2.45061 2.62689 2.68994 2.79515 2.93098 Alpha virt. eigenvalues -- 3.04683 3.78755 4.00454 4.12126 4.27774 Alpha virt. eigenvalues -- 4.41348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.939020 0.218303 -0.040825 -0.042543 0.001856 0.005526 2 C 0.218303 5.378187 0.358143 0.302160 -0.072146 -0.105918 3 H -0.040825 0.358143 0.515215 -0.032117 0.004028 0.003263 4 C -0.042543 0.302160 -0.032117 4.347169 0.586664 0.286517 5 O 0.001856 -0.072146 0.004028 0.586664 7.995542 -0.085821 6 O 0.005526 -0.105918 0.003263 0.286517 -0.085821 8.204793 7 H -0.000812 0.010364 -0.000262 -0.006377 0.009160 0.221125 8 H -0.042168 0.347960 -0.026079 -0.022708 0.001236 0.001590 7 8 1 Cl -0.000812 -0.042168 2 C 0.010364 0.347960 3 H -0.000262 -0.026079 4 C -0.006377 -0.022708 5 O 0.009160 0.001236 6 O 0.221125 0.001590 7 H 0.344721 -0.000361 8 H -0.000361 0.515834 Mulliken atomic charges: 1 1 Cl -0.038357 2 C -0.437052 3 H 0.218634 4 C 0.581236 5 O -0.440520 6 O -0.531075 7 H 0.422442 8 H 0.224694 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.038357 2 C 0.006275 3 H 0.000000 4 C 0.581236 5 O -0.440520 6 O -0.108633 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.261363 2 C 0.264933 3 H -0.001814 4 C 1.042907 5 O -0.688331 6 O -0.658155 7 H 0.295091 8 H 0.006732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.261363 2 C 0.269851 3 H 0.000000 4 C 1.042907 5 O -0.688331 6 O -0.363064 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 555.9138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7195 Y= 0.6332 Z= 1.1955 Tot= 1.5322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4358 YY= -34.3949 ZZ= -34.0152 XY= -5.8371 XZ= -0.3933 YZ= -2.4230 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1538 YY= 0.8871 ZZ= 1.2668 XY= -5.8371 XZ= -0.3933 YZ= -2.4230 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7282 YYY= 3.7684 ZZZ= 1.3210 XYY= -4.3304 XXY= 16.8747 XXZ= -0.0166 XZZ= -1.2986 YZZ= 0.7114 YYZ= -1.2155 XYZ= 2.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.1774 YYYY= -127.4494 ZZZZ= -58.0317 XXXY= -27.2662 XXXZ= -7.8737 YYYX= -14.8907 YYYZ= -2.1115 ZZZX= 2.0064 ZZZY= -0.1282 XXYY= -90.1661 XXZZ= -87.6152 YYZZ= -33.7867 XXYZ= -6.7741 YYXZ= 1.5682 ZZXY= -0.6046 N-N= 2.144453874620D+02 E-N=-2.058168096474D+03 KE= 6.852703282339D+02 Exact polarizability: 45.058 3.442 34.695 -0.059 -0.640 26.147 Approx polarizability: 62.446 12.110 53.244 0.315 1.271 38.182 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000137847 -0.000334527 0.000094713 2 6 0.000421081 0.000334546 -0.000121804 3 1 -0.000121934 -0.000062864 -0.000000312 4 6 0.000132025 0.002994205 0.000467219 5 8 -0.000573703 -0.001436210 -0.000346426 6 8 0.000341654 -0.002288345 -0.000096541 7 1 -0.000018502 0.000652205 -0.000012085 8 1 -0.000042775 0.000140989 0.000015236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994205 RMS 0.000865688 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.4453874620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 214.4453874620 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) = -688.666084915 A.U. after 10 cycles Convg = 0.2590D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54995 -19.21553 -19.16050 -10.34498 -10.27152 Alpha occ. eigenvalues -- -9.46626 -7.23079 -7.22014 -7.21993 -1.12611 Alpha occ. eigenvalues -- -1.03623 -0.87026 -0.73606 -0.63052 -0.51602 Alpha occ. eigenvalues -- -0.49835 -0.48403 -0.45234 -0.41908 -0.41335 Alpha occ. eigenvalues -- -0.33759 -0.32473 -0.30933 -0.28779 Alpha virt. eigenvalues -- -0.03276 0.03605 0.06088 0.11421 0.13197 Alpha virt. eigenvalues -- 0.18894 0.27334 0.31670 0.38180 0.43383 Alpha virt. eigenvalues -- 0.45266 0.45809 0.52384 0.53617 0.58049 Alpha virt. eigenvalues -- 0.59296 0.60659 0.65009 0.76223 0.78063 Alpha virt. eigenvalues -- 0.81713 0.83311 0.84924 0.88118 0.90388 Alpha virt. eigenvalues -- 0.90773 0.92711 0.94998 1.01211 1.04030 Alpha virt. eigenvalues -- 1.06818 1.09244 1.15071 1.34506 1.38737 Alpha virt. eigenvalues -- 1.40290 1.50466 1.59271 1.70087 1.71483 Alpha virt. eigenvalues -- 1.78042 1.78134 1.82169 1.88480 1.95235 Alpha virt. eigenvalues -- 2.01950 2.10881 2.20379 2.29946 2.40597 Alpha virt. eigenvalues -- 2.45006 2.62731 2.68907 2.79417 2.93266 Alpha virt. eigenvalues -- 3.04682 3.78586 4.00512 4.12165 4.27812 Alpha virt. eigenvalues -- 4.41369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.938557 0.218602 -0.039913 -0.042925 0.001840 0.005682 2 C 0.218602 5.378008 0.359851 0.301638 -0.071404 -0.106123 3 H -0.039913 0.359851 0.502652 -0.031685 0.003901 0.003193 4 C -0.042925 0.301638 -0.031685 4.352056 0.587990 0.281337 5 O 0.001840 -0.071404 0.003901 0.587990 7.985015 -0.085829 6 O 0.005682 -0.106123 0.003193 0.281337 -0.085829 8.217357 7 H -0.000823 0.010451 -0.000258 -0.006378 0.009562 0.220333 8 H -0.043094 0.346407 -0.026083 -0.023341 0.001271 0.001668 7 8 1 Cl -0.000823 -0.043094 2 C 0.010451 0.346407 3 H -0.000258 -0.026083 4 C -0.006378 -0.023341 5 O 0.009562 0.001271 6 O 0.220333 0.001668 7 H 0.347111 -0.000376 8 H -0.000376 0.528249 Mulliken atomic charges: 1 1 Cl -0.037928 2 C -0.437430 3 H 0.228342 4 C 0.581308 5 O -0.432347 6 O -0.537618 7 H 0.420377 8 H 0.215298 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.037928 2 C 0.006209 3 H 0.000000 4 C 0.581308 5 O -0.432347 6 O -0.117242 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.261566 2 C 0.266550 3 H 0.005727 4 C 1.039144 5 O -0.677169 6 O -0.663281 7 H 0.291844 8 H -0.001249 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.261566 2 C 0.271028 3 H 0.000000 4 C 1.039144 5 O -0.677169 6 O -0.371437 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 555.8889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7357 Y= 0.4699 Z= 1.0728 Tot= 1.3831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3782 YY= -34.3570 ZZ= -34.0775 XY= -5.7499 XZ= -0.3822 YZ= -2.4059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1073 YY= 0.9139 ZZ= 1.1934 XY= -5.7499 XZ= -0.3822 YZ= -2.4059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.8739 YYY= 3.2313 ZZZ= 1.0148 XYY= -4.2732 XXY= 16.4863 XXZ= -0.2682 XZZ= -1.3367 YZZ= 0.6607 YYZ= -1.2941 XYZ= 2.1660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.7623 YYYY= -127.1912 ZZZZ= -58.4301 XXXY= -26.8916 XXXZ= -7.8261 YYYX= -14.6273 YYYZ= -2.1503 ZZZX= 1.9545 ZZZY= -0.0376 XXYY= -90.1546 XXZZ= -87.5504 YYZZ= -33.8013 XXYZ= -6.6881 YYXZ= 1.6390 ZZXY= -0.5334 N-N= 2.144453874620D+02 E-N=-2.058167318720D+03 KE= 6.852713290163D+02 Exact polarizability: 45.119 3.432 34.612 -0.038 -0.654 26.225 Approx polarizability: 62.580 12.134 53.092 0.365 1.264 38.288 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000122548 -0.000105427 0.000342047 2 6 0.000431505 0.000131750 -0.000415366 3 1 -0.000062344 -0.000019081 -0.000124175 4 6 -0.000574485 -0.000407873 -0.000712295 5 8 0.000357561 0.000144442 0.000752788 6 8 -0.000060855 0.000199509 0.000681678 7 1 0.000117560 0.000035249 -0.000608424 8 1 -0.000086394 0.000021430 0.000083746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752788 RMS 0.000363227 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.4453874620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 214.4453874620 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) = -688.667867049 A.U. after 10 cycles Convg = 0.2580D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55010 -19.21541 -19.16095 -10.34502 -10.26926 Alpha occ. eigenvalues -- -9.46646 -7.23093 -7.22037 -7.22017 -1.12619 Alpha occ. eigenvalues -- -1.03656 -0.86978 -0.73509 -0.62966 -0.51465 Alpha occ. eigenvalues -- -0.49839 -0.48347 -0.45116 -0.41825 -0.41339 Alpha occ. eigenvalues -- -0.33793 -0.32518 -0.30957 -0.28816 Alpha virt. eigenvalues -- -0.03251 0.03729 0.05985 0.11821 0.13681 Alpha virt. eigenvalues -- 0.19022 0.27375 0.31659 0.38001 0.43217 Alpha virt. eigenvalues -- 0.45189 0.45821 0.52588 0.53818 0.58196 Alpha virt. eigenvalues -- 0.59291 0.60831 0.64948 0.76269 0.78099 Alpha virt. eigenvalues -- 0.81999 0.83315 0.84910 0.88162 0.90504 Alpha virt. eigenvalues -- 0.90819 0.92713 0.95118 1.01247 1.03947 Alpha virt. eigenvalues -- 1.06822 1.09178 1.15130 1.34590 1.38726 Alpha virt. eigenvalues -- 1.40343 1.50528 1.59276 1.70146 1.71534 Alpha virt. eigenvalues -- 1.77990 1.78129 1.82216 1.88510 1.95318 Alpha virt. eigenvalues -- 2.01978 2.11038 2.20577 2.30040 2.40644 Alpha virt. eigenvalues -- 2.45049 2.62699 2.68940 2.79457 2.93155 Alpha virt. eigenvalues -- 3.04679 3.78597 4.00542 4.12190 4.27793 Alpha virt. eigenvalues -- 4.41480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.950719 0.215279 -0.040490 -0.042016 0.001893 0.005459 2 C 0.215279 5.373255 0.359733 0.304757 -0.071879 -0.105330 3 H -0.040490 0.359733 0.504264 -0.031911 0.003840 0.003201 4 C -0.042016 0.304757 -0.031911 4.348626 0.587566 0.282553 5 O 0.001893 -0.071879 0.003840 0.587566 7.991881 -0.085828 6 O 0.005459 -0.105330 0.003201 0.282553 -0.085828 8.212520 7 H -0.000831 0.010494 -0.000262 -0.006279 0.009633 0.219402 8 H -0.041666 0.349564 -0.024468 -0.022519 0.001161 0.001612 7 8 1 Cl -0.000831 -0.041666 2 C 0.010494 0.349564 3 H -0.000262 -0.024468 4 C -0.006279 -0.022519 5 O 0.009633 0.001161 6 O 0.219402 0.001612 7 H 0.350545 -0.000362 8 H -0.000362 0.503578 Mulliken atomic charges: 1 1 Cl -0.048345 2 C -0.435873 3 H 0.226092 4 C 0.579223 5 O -0.438267 6 O -0.533590 7 H 0.417660 8 H 0.233100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.048345 2 C 0.023318 3 H 0.000000 4 C 0.579223 5 O -0.438267 6 O -0.115929 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.271460 2 C 0.264526 3 H 0.005239 4 C 1.042223 5 O -0.685249 6 O -0.658723 7 H 0.288495 8 H 0.014950 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.271460 2 C 0.284714 3 H 0.000000 4 C 1.042223 5 O -0.685249 6 O -0.370228 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 555.9429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7361 Y= 0.4636 Z= 1.3240 Tot= 1.5842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5673 YY= -34.3683 ZZ= -33.9496 XY= -5.7965 XZ= -0.3486 YZ= -2.4573 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2723 YY= 0.9268 ZZ= 1.3455 XY= -5.7965 XZ= -0.3486 YZ= -2.4573 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.9235 YYY= 3.2286 ZZZ= 1.6429 XYY= -4.2463 XXY= 16.4713 XXZ= 0.2349 XZZ= -1.3022 YZZ= 0.5860 YYZ= -1.0912 XYZ= 2.1712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -460.2013 YYYY= -127.2481 ZZZZ= -57.6224 XXXY= -27.0593 XXXZ= -7.6714 YYYX= -14.6706 YYYZ= -2.2064 ZZZX= 2.1403 ZZZY= -0.2601 XXYY= -90.3654 XXZZ= -87.7229 YYZZ= -33.7109 XXYZ= -6.7376 YYXZ= 1.5966 ZZXY= -0.6333 N-N= 2.144453874620D+02 E-N=-2.058182247973D+03 KE= 6.852724755829D+02 Exact polarizability: 45.111 3.394 34.646 -0.043 -0.660 26.078 Approx polarizability: 62.456 12.025 53.117 0.361 1.230 38.087 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000124794 0.000100331 -0.000356108 2 6 -0.000433662 -0.000137066 0.000397648 3 1 0.000058841 0.000016826 0.000128255 4 6 0.000577101 0.000413726 0.000719273 5 8 -0.000360963 -0.000144021 -0.000766526 6 8 0.000061905 -0.000198728 -0.000675630 7 1 -0.000114032 -0.000032003 0.000604647 8 1 0.000086016 -0.000019065 -0.000051560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766526 RMS 0.000364442 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.3626733714D-04 Isotropic polarizability= 35.30 Bohr**3. 1 2 3 1 0.451182D+02 2 0.341214D+01 0.346296D+02 3 -0.403662D-01 -0.657268D+00 0.261506D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.2789999365D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 4 D= 5.4101462327D-04 Max difference in off-diagonal hyperpolarizabilities= 4.3778744211D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.933269D+01 K= 2 block: 1 2 1 0.307282D+02 2 -0.162259D+02 -0.338027D+02 K= 3 block: 1 2 3 1 0.210751D+01 2 0.100771D+02 -0.898880D+01 3 0.129004D+01 0.166540D+01 0.386708D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.2988 -9.0589 -6.4111 -0.0005 0.0040 0.0042 Low frequencies --- 21.5313 206.1369 401.6227 Diagonal vibrational polarizability: 13.2853393 51.8962184 136.4752812 Diagonal vibrational hyperpolarizability: 214.4865010 -543.0462142 2257.3550523 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 -- 21.4823 206.1367 401.6227 Red. masses -- 5.0027 8.7709 3.5767 Frc consts -- 0.0014 0.2196 0.3399 IR Inten -- 3.0315 1.6872 2.9334 Raman Activ -- 1.4029 2.4690 1.9207 Depolar (P) -- 0.7496 0.6670 0.4672 Depolar (U) -- 0.8569 0.8003 0.6368 Atom AN X Y Z X Y Z X Y Z 1 17 0.03 0.10 0.10 0.30 -0.11 0.03 0.09 0.04 -0.02 2 6 0.00 -0.17 -0.25 -0.01 0.16 -0.22 -0.01 0.10 0.07 3 1 0.01 -0.10 -0.60 -0.10 0.17 -0.24 0.22 0.01 0.56 4 6 -0.03 -0.04 -0.05 -0.12 0.11 -0.08 -0.10 -0.14 -0.09 5 8 -0.20 0.00 0.24 -0.09 -0.05 0.10 -0.25 0.04 -0.06 6 8 0.14 -0.02 -0.18 -0.43 0.08 0.06 0.12 -0.15 0.06 7 1 0.08 0.03 0.01 -0.58 -0.14 0.28 0.15 0.09 0.17 8 1 -0.05 -0.56 -0.19 -0.05 0.09 -0.20 -0.14 0.63 0.00 4 5 6 A A A Frequencies -- 530.3963 605.3175 691.4891 Red. masses -- 2.9367 1.9802 2.0883 Frc consts -- 0.4868 0.4275 0.5883 IR Inten -- 21.2626 71.1408 127.6094 Raman Activ -- 4.4901 1.9940 7.8348 Depolar (P) -- 0.4213 0.4998 0.2805 Depolar (U) -- 0.5928 0.6665 0.4381 Atom AN X Y Z X Y Z X Y Z 1 17 0.07 0.03 -0.04 0.03 0.01 -0.01 -0.05 -0.02 0.03 2 6 0.05 -0.13 0.13 -0.11 0.06 -0.04 0.11 0.05 -0.10 3 1 0.05 -0.08 -0.11 -0.14 0.08 -0.16 0.13 0.00 0.12 4 6 -0.06 -0.04 0.21 -0.13 0.02 0.05 0.12 -0.01 -0.11 5 8 -0.08 0.14 -0.07 0.02 -0.15 -0.01 -0.02 0.07 0.07 6 8 -0.11 -0.04 -0.06 0.07 0.05 0.08 -0.07 -0.06 0.08 7 1 0.12 -0.18 -0.75 0.48 0.48 -0.64 0.28 -0.11 -0.85 8 1 0.29 -0.35 0.15 -0.03 -0.07 -0.03 -0.05 0.23 -0.12 7 8 9 A A A Frequencies -- 795.1379 883.6952 945.8867 Red. masses -- 5.3438 4.1829 1.8676 Frc consts -- 1.9906 1.9246 0.9845 IR Inten -- 16.3413 2.6235 6.0522 Raman Activ -- 9.8785 6.3024 2.3104 Depolar (P) -- 0.2965 0.4729 0.7406 Depolar (U) -- 0.4574 0.6421 0.8510 Atom AN X Y Z X Y Z X Y Z 1 17 -0.08 -0.07 0.06 -0.03 -0.01 0.02 0.00 -0.01 -0.02 2 6 0.27 0.32 -0.19 0.31 -0.17 0.06 0.05 0.12 0.17 3 1 0.26 0.35 -0.36 0.46 -0.23 0.30 0.08 0.27 -0.56 4 6 -0.15 -0.06 0.28 -0.10 -0.02 -0.12 0.03 0.02 -0.15 5 8 -0.03 0.01 -0.11 -0.11 -0.12 -0.04 -0.05 -0.01 0.01 6 8 0.06 -0.07 -0.08 -0.04 0.26 0.03 0.00 -0.05 0.02 7 1 -0.04 0.02 0.26 0.03 0.52 0.05 0.05 0.13 0.02 8 1 0.48 -0.06 -0.14 0.34 0.04 0.03 -0.06 -0.65 0.30 10 11 12 A A A Frequencies -- 1166.7143 1243.0949 1315.6486 Red. masses -- 1.4252 1.4226 1.2216 Frc consts -- 1.1430 1.2953 1.2458 IR Inten -- 135.7317 92.3067 22.6557 Raman Activ -- 3.3771 11.0853 3.1224 Depolar (P) -- 0.7265 0.6816 0.6581 Depolar (U) -- 0.8416 0.8107 0.7938 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 2 6 -0.03 0.03 -0.01 0.03 -0.04 -0.01 -0.12 -0.01 0.01 3 1 0.55 0.07 -0.11 0.49 -0.04 0.05 0.76 0.05 -0.11 4 6 0.03 -0.10 0.06 -0.05 0.06 0.03 -0.01 0.04 -0.03 5 8 -0.02 -0.02 -0.02 0.07 0.05 0.02 0.02 0.01 0.01 6 8 0.03 0.12 0.02 -0.05 -0.09 -0.04 0.00 -0.01 0.00 7 1 -0.10 -0.42 -0.11 0.12 0.63 0.14 -0.01 -0.08 -0.01 8 1 -0.66 -0.09 0.07 -0.54 0.01 0.03 0.61 0.09 -0.08 13 14 15 A A A Frequencies -- 1401.8856 1489.4034 1852.4352 Red. masses -- 2.7523 1.0969 10.0174 Frc consts -- 3.1869 1.4336 20.2532 IR Inten -- 61.2661 10.7837 275.2892 Raman Activ -- 0.7235 10.9276 10.4255 Depolar (P) -- 0.7493 0.7484 0.2958 Depolar (U) -- 0.8567 0.8561 0.4565 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.10 -0.04 0.01 -0.03 0.06 -0.06 -0.05 -0.01 -0.03 3 1 0.10 -0.08 0.17 0.08 -0.11 0.70 0.23 0.00 0.10 4 6 -0.18 0.30 -0.03 0.01 -0.01 -0.01 0.55 0.39 0.27 5 8 0.00 -0.06 -0.01 0.01 0.01 0.00 -0.34 -0.25 -0.17 6 8 0.08 -0.07 0.03 0.00 0.00 0.00 -0.04 -0.06 -0.02 7 1 -0.11 -0.83 -0.17 0.00 0.02 0.01 0.09 0.42 0.09 8 1 -0.26 -0.06 0.05 0.10 -0.68 0.07 -0.08 0.02 -0.02 16 17 18 A A A Frequencies -- 3114.3396 3199.9782 3689.8778 Red. masses -- 1.0620 1.1057 1.0641 Frc consts -- 6.0686 6.6706 8.5362 IR Inten -- 6.4529 0.7870 59.1668 Raman Activ -- 87.3779 55.1583 105.9848 Depolar (P) -- 0.1141 0.6246 0.3076 Depolar (U) -- 0.2048 0.7689 0.4705 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.07 0.00 -0.08 -0.05 0.00 0.00 0.00 3 1 -0.01 0.42 0.10 -0.04 0.88 0.19 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.89 0.30 -0.35 8 1 -0.08 -0.15 -0.88 0.04 0.06 0.41 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 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 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 93.98216 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 202.23379 757.40697 881.45031 X 0.99968 -0.02409 0.00799 Y 0.02445 0.99857 -0.04751 Z -0.00683 0.04769 0.99884 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42829 0.11436 0.09826 Rotational constants (GHZ): 8.92403 2.38279 2.04747 Zero-point vibrational energy 140887.4 (Joules/Mol) 33.67291 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.91 296.58 577.84 763.12 870.92 (Kelvin) 994.90 1144.02 1271.44 1360.92 1678.64 1788.53 1892.92 2017.00 2142.92 2665.24 4480.83 4604.05 5308.90 Zero-point correction= 0.053661 (Hartree/Particle) Thermal correction to Energy= 0.058965 Thermal correction to Enthalpy= 0.059909 Thermal correction to Gibbs Free Energy= 0.023122 Sum of electronic and zero-point Energies= -688.613268 Sum of electronic and thermal Energies= -688.607965 Sum of electronic and thermal Enthalpies= -688.607021 Sum of electronic and thermal Free Energies= -688.643807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.001 16.666 77.424 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.533 Rotational 0.889 2.981 26.404 Vibrational 35.223 10.704 11.487 Vibration 1 0.593 1.985 6.492 Vibration 2 0.641 1.831 2.078 Vibration 3 0.767 1.467 0.957 Vibration 4 0.885 1.183 0.586 Vibration 5 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.231514D-10 -10.635422 -24.488964 Total V=0 0.111420D+15 14.046963 32.344327 Vib (Bot) 0.491494D-23 -23.308482 -53.669763 Vib (Bot) 1 0.964199D+01 0.984167 2.266127 Vib (Bot) 2 0.964997D+00 -0.015474 -0.035630 Vib (Bot) 3 0.443263D+00 -0.353339 -0.813592 Vib (Bot) 4 0.301416D+00 -0.520834 -1.199264 Vib (Bot) 5 0.245330D+00 -0.610249 -1.405151 Vib (V=0) 0.236539D+02 1.373903 3.163528 Vib (V=0) 1 0.101549D+02 1.006677 2.317961 Vib (V=0) 2 0.158684D+01 0.200533 0.461744 Vib (V=0) 3 0.116819D+01 0.067515 0.155458 Vib (V=0) 4 0.108382D+01 0.034959 0.080496 Vib (V=0) 5 0.105694D+01 0.024052 0.055382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358116D+08 7.554023 17.393781 Rotational 0.131534D+06 5.119037 11.787018 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000002758 0.000000334 0.000001025 2 6 0.000001015 -0.000001721 0.000001132 3 1 -0.000001008 0.000000356 0.000002543 4 6 -0.000000835 0.000001708 -0.000000594 5 8 -0.000000687 -0.000002272 -0.000001376 6 8 -0.000000493 0.000000937 0.000000104 7 1 -0.000000359 0.000000702 -0.000002444 8 1 -0.000000391 -0.000000044 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002758 RMS 0.000001310 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cl 0.000003( 1) 0.000000( 9) 0.000001( 17) 2 C 0.000001( 2) -0.000002( 10) 0.000001( 18) 3 H -0.000001( 3) 0.000000( 11) 0.000003( 19) 4 C -0.000001( 4) 0.000002( 12) -0.000001( 20) 5 O -0.000001( 5) -0.000002( 13) -0.000001( 21) 6 O 0.000000( 6) 0.000001( 14) 0.000000( 22) 7 H 0.000000( 7) 0.000001( 15) -0.000002( 23) 8 H 0.000000( 8) 0.000000( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000002758 RMS 0.000001310 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 --- 0.00014 0.01424 0.02278 0.04307 0.05132 Eigenvalues --- 0.06518 0.06775 0.09766 0.14498 0.19719 Eigenvalues --- 0.28408 0.35967 0.49897 0.65995 0.78162 Eigenvalues --- 0.88404 1.03325 1.71986 Angle between quadratic step and forces= 67.65 degrees. Linear search not attempted -- first point. TrRot= 0.001046 -0.000838 -0.000142 -0.909046 0.000315 0.908502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.17761 0.00000 0.00000 0.00373 0.00504 1.18266 Y1 1.46480 0.00000 0.00000 -0.00299 -0.00379 1.46101 Z1 -2.73746 0.00000 0.00000 0.00071 0.00070 -2.73676 X2 0.86656 0.00000 0.00000 -0.00252 -0.00061 0.86595 Y2 1.34404 0.00000 0.00000 0.00211 0.00064 1.34468 Z2 0.65800 0.00000 0.00000 0.00049 0.00051 0.65851 X3 2.75319 0.00000 0.00000 -0.00394 -0.00189 2.75130 Y3 1.31005 0.00000 0.00000 0.00641 0.00371 1.31377 Z3 1.47575 0.00000 0.00000 0.00391 0.00356 1.47931 X4 -0.55966 0.00000 0.00000 -0.00006 0.00076 -0.55890 Y4 -0.97262 0.00000 0.00000 0.00026 -0.00066 -0.97328 Z4 1.57297 0.00000 0.00000 -0.00045 -0.00072 1.57225 X5 0.24796 0.00000 0.00000 0.00376 0.00410 0.25206 Y5 -2.40599 0.00000 0.00000 -0.00391 -0.00567 -2.41166 Z5 3.15830 0.00000 0.00000 -0.00620 -0.00699 3.15130 X6 -2.85522 0.00000 0.00000 -0.00279 -0.00230 -2.85751 Y6 -1.19206 0.00000 0.00000 0.00315 0.00374 -1.18832 Z6 0.49518 0.00000 0.00000 0.00456 0.00467 0.49985 X7 -3.62256 0.00000 0.00000 -0.00102 -0.00121 -3.62377 Y7 -2.71018 0.00000 0.00000 0.00110 0.00193 -2.70824 Z7 1.20746 0.00000 0.00000 0.00209 0.00198 1.20944 X8 -0.13338 0.00000 0.00000 -0.00684 -0.00390 -0.13727 Y8 3.05447 0.00000 0.00000 0.00116 0.00009 3.05456 Z8 1.23988 0.00000 0.00000 -0.00435 -0.00371 1.23617 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006994 0.001800 NO RMS Displacement 0.003227 0.001200 NO Predicted change in Energy=-2.733087D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. 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00004,0.00000039|||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 12 minutes 18.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 23:37:57 2010.