Entering Gaussian System, Link 0=g03 Input=a0008.gjf Output=a0008.log Initial command: l1.exe .\gxx.inp a0008.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3480. 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; ---------------------------------- 1,1,2-Trichloroethane (Cl2CHCH2Cl) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09061 0.39219 0.67721 C 0.43259 0.38656 0.66758 H -1.43649 1.4282 0.68579 H -1.43654 -0.11608 1.57999 Cl -1.85624 -0.42101 -0.72721 H 0.78223 0.90426 1.56165 Cl 1.10581 1.2937 -0.73084 Cl 1.10567 -1.27792 0.75828 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 -1.090611 0.392193 0.677212 2 6 0 0.432592 0.386558 0.667583 3 1 0 -1.436494 1.428201 0.685794 4 1 0 -1.436542 -0.116082 1.579990 5 17 0 -1.856245 -0.421006 -0.727213 6 1 0 0.782234 0.904261 1.561649 7 17 0 1.105805 1.293700 -0.730840 8 17 0 1.105670 -1.277922 0.758276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523244 0.000000 3 H 1.092255 2.139821 0.000000 4 H 1.092254 2.139813 1.784488 0.000000 5 Cl 1.794408 2.799356 2.364814 2.364808 0.000000 6 H 2.133540 1.090697 2.442210 2.442213 3.735880 7 Cl 2.760357 1.797695 2.913456 3.713617 3.422568 8 Cl 2.760345 1.797708 3.713617 2.913405 3.422561 6 7 8 6 H 0.000000 7 Cl 2.347736 0.000000 8 Cl 2.347752 2.971650 0.000000 Stoichiometry C2H3Cl3 Framework group C1[X(C2H3Cl3)] 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 6 0 0.883104 0.000000 1.010936 2 6 0 -0.597311 -0.000005 0.652265 3 1 0 1.099641 -0.892232 1.602591 4 1 0 1.099632 0.892256 1.602556 5 17 0 1.999077 -0.000014 -0.394234 6 1 0 -1.173623 -0.000004 1.578270 7 17 0 -1.080153 -1.485818 -0.237078 8 17 0 -1.080124 1.485832 -0.237078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6574988 1.8513196 1.2800203 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.668824082126 0.000000000000 1.910392340627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.668824082126 0.000000000000 1.910392340627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.668824082126 0.000000000000 1.910392340627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.668824082126 0.000000000000 1.910392340627 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.128754651877 -0.000008523946 1.232602891177 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 -1.128754651877 -0.000008523946 1.232602891177 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 -1.128754651877 -0.000008523946 1.232602891177 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.128754651877 -0.000008523946 1.232602891177 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.078020365577 -1.686074428426 3.028457642139 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 2.078020365577 -1.686074428426 3.028457642139 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.078003772821 1.686119026502 3.028392265787 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 2.078003772821 1.686119026502 3.028392265787 0.1612777588D+00 0.1000000000D+01 Atom Cl5 Shell 13 S 6 bf 35 - 35 3.777708499316 -0.000027292675 -0.744993762339 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 3.777708499316 -0.000027292675 -0.744993762339 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 3.777708499316 -0.000027292675 -0.744993762339 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 3.777708499316 -0.000027292675 -0.744993762339 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 17 D 1 bf 48 - 53 3.777708499316 -0.000027292675 -0.744993762339 0.7500000000D+00 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 54 - 54 -2.217825577001 -0.000006637153 2.982497954051 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 55 - 55 -2.217825577001 -0.000006637153 2.982497954051 0.1612777588D+00 0.1000000000D+01 Atom Cl7 Shell 20 S 6 bf 56 - 56 -2.041193609072 -2.807788244670 -0.448011749632 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl7 Shell 21 SP 6 bf 57 - 60 -2.041193609072 -2.807788244670 -0.448011749632 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl7 Shell 22 SP 3 bf 61 - 64 -2.041193609072 -2.807788244670 -0.448011749632 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl7 Shell 23 SP 1 bf 65 - 68 -2.041193609072 -2.807788244670 -0.448011749632 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl7 Shell 24 D 1 bf 69 - 74 -2.041193609072 -2.807788244670 -0.448011749632 0.7500000000D+00 0.1000000000D+01 Atom Cl8 Shell 25 S 6 bf 75 - 75 -2.041139310414 2.807816348346 -0.448013267605 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 Cl8 Shell 26 SP 6 bf 76 - 79 -2.041139310414 2.807816348346 -0.448013267605 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 Cl8 Shell 27 SP 3 bf 80 - 83 -2.041139310414 2.807816348346 -0.448013267605 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 Cl8 Shell 28 SP 1 bf 84 - 87 -2.041139310414 2.807816348346 -0.448013267605 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl8 Shell 29 D 1 bf 88 - 93 -2.041139310414 2.807816348346 -0.448013267605 0.7500000000D+00 0.1000000000D+01 There are 93 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 344.4679159819 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1458.60167430 A.U. after 14 cycles Convg = 0.2441D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 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. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.70D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 49.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56115-101.56115-101.55102 -10.33230 -10.28063 Alpha occ. eigenvalues -- -9.47787 -9.47786 -9.46742 -7.24230 -7.24229 Alpha occ. eigenvalues -- -7.23186 -7.23183 -7.23182 -7.23145 -7.23145 Alpha occ. eigenvalues -- -7.22138 -7.22110 -0.92700 -0.86024 -0.83364 Alpha occ. eigenvalues -- -0.74035 -0.62316 -0.51488 -0.50569 -0.46671 Alpha occ. eigenvalues -- -0.42889 -0.41981 -0.34256 -0.33241 -0.31605 Alpha occ. eigenvalues -- -0.31495 -0.31400 -0.30804 Alpha virt. eigenvalues -- -0.02790 0.01646 0.02360 0.06981 0.12412 Alpha virt. eigenvalues -- 0.12658 0.16253 0.30923 0.36547 0.37465 Alpha virt. eigenvalues -- 0.40606 0.40888 0.42330 0.43313 0.43424 Alpha virt. eigenvalues -- 0.46006 0.47691 0.50486 0.51564 0.52358 Alpha virt. eigenvalues -- 0.55921 0.58517 0.59297 0.65239 0.66104 Alpha virt. eigenvalues -- 0.78474 0.80006 0.82675 0.83234 0.85670 Alpha virt. eigenvalues -- 0.85708 0.86809 0.87147 0.88234 0.90585 Alpha virt. eigenvalues -- 0.91645 0.97126 0.97629 1.04172 1.04380 Alpha virt. eigenvalues -- 1.07533 1.09530 1.15627 1.25852 1.49511 Alpha virt. eigenvalues -- 1.55086 1.57796 1.84730 1.92638 1.93006 Alpha virt. eigenvalues -- 2.15213 2.16329 2.22167 2.25064 2.53049 Alpha virt. eigenvalues -- 3.98600 4.19351 4.26412 4.28453 4.35990 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.56115-101.56115-101.55102 -10.33230 -10.28063 1 1 C 1S 0.00000 -0.00001 -0.00001 0.00205 0.99302 2 2S 0.00001 0.00001 0.00004 -0.00021 0.04976 3 2PX 0.00001 0.00002 0.00005 0.00008 0.00014 4 2PY 0.00002 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00001 -0.00005 0.00002 -0.00054 6 3S 0.00001 0.00002 0.00019 0.00471 -0.01746 7 3PX 0.00004 0.00008 -0.00007 -0.00214 0.00071 8 3PY -0.00002 0.00001 0.00000 0.00000 0.00000 9 3PZ 0.00001 0.00002 0.00002 -0.00048 0.00102 10 4XX -0.00002 -0.00003 -0.00002 -0.00039 -0.00906 11 4YY -0.00001 -0.00002 -0.00002 -0.00014 -0.00886 12 4ZZ -0.00001 -0.00002 -0.00004 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4PZ 0.00000 0.00000 0.00000 -0.01479 0.00000 88 5XX -0.00391 0.00000 0.00000 0.00000 -0.01366 89 5YY -0.00472 0.00000 0.00000 0.00000 -0.00488 90 5ZZ -0.00410 0.00000 0.00000 0.00000 -0.01167 91 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PX 1.06034 82 3PY 0.00000 0.80558 83 3PZ 0.00000 0.00000 0.99149 84 4S 0.00000 0.00000 0.00000 0.27593 85 4PX 0.34481 0.00000 0.00000 0.00000 0.29411 86 4PY 0.00000 0.19750 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.30638 0.00000 0.00000 88 5XX 0.00000 0.00000 0.00000 -0.00152 0.00000 89 5YY 0.00000 0.00000 0.00000 -0.00754 0.00000 90 5ZZ 0.00000 0.00000 0.00000 -0.00318 0.00000 91 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PY 0.14121 87 4PZ 0.00000 0.25525 88 5XX 0.00000 0.00000 0.00155 89 5YY 0.00000 0.00000 -0.00013 0.00417 90 5ZZ 0.00000 0.00000 0.00022 0.00001 0.00165 91 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 91 5XY 0.00163 92 5XZ 0.00000 0.00074 93 5YZ 0.00000 0.00000 0.00323 Gross orbital populations: 1 1 1 C 1S 1.99206 2 2S 0.69014 3 2PX 0.64383 4 2PY 0.77530 5 2PZ 0.63089 6 3S 0.66079 7 3PX 0.23061 8 3PY 0.38362 9 3PZ 0.30928 10 4XX 0.00080 11 4YY 0.00789 12 4ZZ 0.00100 13 4XY 0.00426 14 4XZ 0.00983 15 4YZ 0.01348 16 2 C 1S 1.99226 17 2S 0.69722 18 2PX 0.73487 19 2PY 0.54305 20 2PZ 0.67839 21 3S 0.69289 22 3PX 0.29085 23 3PY 0.28240 24 3PZ 0.34908 25 4XX 0.00035 26 4YY 0.00595 27 4ZZ 0.00522 28 4XY 0.01028 29 4XZ 0.01167 30 4YZ 0.01245 31 3 H 1S 0.52241 32 2S 0.25740 33 4 H 1S 0.52241 34 2S 0.25740 35 5 Cl 1S 1.99865 36 2S 1.98791 37 2PX 1.99072 38 2PY 1.99260 39 2PZ 1.99001 40 3S 1.46694 41 3PX 1.16999 42 3PY 1.33331 43 3PZ 1.09226 44 4S 0.53317 45 4PX 0.47730 46 4PY 0.63817 47 4PZ 0.37717 48 5XX -0.01034 49 5YY -0.02202 50 5ZZ -0.00368 51 5XY 0.00152 52 5XZ 0.01264 53 5YZ 0.00293 54 6 H 1S 0.52336 55 2S 0.23341 56 7 Cl 1S 1.99865 57 2S 1.98796 58 2PX 1.99220 59 2PY 1.98945 60 2PZ 1.99155 61 3S 1.47127 62 3PX 1.30494 63 3PY 1.05017 64 3PZ 1.23802 65 4S 0.52556 66 4PX 0.60250 67 4PY 0.32983 68 4PZ 0.53325 69 5XX -0.01973 70 5YY 0.00056 71 5ZZ -0.01581 72 5XY 0.00473 73 5XZ 0.00203 74 5YZ 0.00966 75 8 Cl 1S 1.99865 76 2S 1.98796 77 2PX 1.99220 78 2PY 1.98945 79 2PZ 1.99155 80 3S 1.47127 81 3PX 1.30494 82 3PY 1.05017 83 3PZ 1.23802 84 4S 0.52556 85 4PX 0.60251 86 4PY 0.32983 87 4PZ 0.53326 88 5XX -0.01973 89 5YY 0.00056 90 5ZZ -0.01581 91 5XY 0.00473 92 5XZ 0.00203 93 5YZ 0.00966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284874 0.270325 0.359683 0.359684 0.244849 -0.038360 2 C 0.270325 5.340883 -0.033509 -0.033509 -0.062214 0.358624 3 H 0.359683 -0.033509 0.524401 -0.029983 -0.043752 -0.001299 4 H 0.359684 -0.033509 -0.029983 0.524399 -0.043753 -0.001299 5 Cl 0.244849 -0.062214 -0.043752 -0.043753 16.924864 0.004553 6 H -0.038360 0.358624 -0.001299 -0.001299 0.004553 0.534899 7 Cl -0.063636 0.233173 -0.000765 0.005036 0.002348 -0.050178 8 Cl -0.063638 0.233172 0.005036 -0.000765 0.002348 -0.050176 7 8 1 C -0.063636 -0.063638 2 C 0.233173 0.233172 3 H -0.000765 0.005036 4 H 0.005036 -0.000765 5 Cl 0.002348 0.002348 6 H -0.050178 -0.050176 7 Cl 16.937159 -0.066318 8 Cl -0.066318 16.937169 Mulliken atomic charges: 1 1 C -0.353781 2 C -0.306944 3 H 0.220188 4 H 0.220189 5 Cl -0.029243 6 H 0.243237 7 Cl 0.003182 8 Cl 0.003173 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086596 2 C -0.063708 3 H 0.000000 4 H 0.000000 5 Cl -0.029243 6 H 0.000000 7 Cl 0.003182 8 Cl 0.003173 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.265383 2 C 0.703611 3 H -0.009944 4 H -0.009943 5 Cl -0.248569 6 H -0.048950 7 Cl -0.325791 8 Cl -0.325798 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.245496 2 C 0.654661 3 H 0.000000 4 H 0.000000 5 Cl -0.248569 6 H 0.000000 7 Cl -0.325791 8 Cl -0.325798 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 882.0798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0765 Y= 0.0000 Z= 2.9579 Tot= 2.9589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7953 YY= -51.3433 ZZ= -46.0496 XY= 0.0001 XZ= 0.4687 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7326 YY= -1.2806 ZZ= 4.0132 XY= 0.0001 XZ= 0.4687 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1962 YYY= -0.0001 ZZZ= 2.5404 XYY= 0.1416 XXY= -0.0001 XXZ= 0.3503 XZZ= 1.2896 YZZ= -0.0001 YYZ= -2.3674 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.6257 YYYY= -378.7756 ZZZZ= -138.7827 XXXY= 0.0003 XXXZ= -7.6116 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -2.9409 ZZZY= -0.0001 XXYY= -162.1037 XXZZ= -111.2750 YYZZ= -85.1810 XXYZ= 0.0002 YYXZ= 7.9891 ZZXY= 0.0000 N-N= 3.444679159819D+02 E-N=-4.150240888308D+03 KE= 1.453624788021D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.56115 136.90698 2 (A)--O -101.56115 136.90710 3 (A)--O -101.55102 136.90707 4 (A)--O -10.33230 15.89050 5 (A)--O -10.28063 15.88550 6 (A)--O -9.47787 21.54735 7 (A)--O -9.47786 21.54729 8 (A)--O -9.46742 21.54775 9 (A)--O -7.24230 20.53278 10 (A)--O -7.24229 20.53471 11 (A)--O -7.23186 20.53484 12 (A)--O -7.23183 20.55298 13 (A)--O -7.23182 20.55411 14 (A)--O -7.23145 20.55365 15 (A)--O -7.23145 20.55433 16 (A)--O -7.22138 20.55374 17 (A)--O -7.22110 20.55465 18 (A)--O -0.92700 2.13257 19 (A)--O -0.86024 2.69121 20 (A)--O -0.83364 3.08533 21 (A)--O -0.74035 2.33547 22 (A)--O -0.62316 2.02826 23 (A)--O -0.51488 1.28950 24 (A)--O -0.50569 1.35421 25 (A)--O -0.46671 1.81261 26 (A)--O -0.42889 1.94818 27 (A)--O -0.41981 1.96417 28 (A)--O -0.34256 2.27853 29 (A)--O -0.33241 2.31325 30 (A)--O -0.31605 2.32229 31 (A)--O -0.31495 2.52138 32 (A)--O -0.31400 2.30488 33 (A)--O -0.30804 2.36518 34 (A)--V -0.02790 2.42610 35 (A)--V 0.01646 2.14846 36 (A)--V 0.02360 2.31458 37 (A)--V 0.06981 1.01112 38 (A)--V 0.12412 1.00980 39 (A)--V 0.12658 0.99202 40 (A)--V 0.16253 1.72572 41 (A)--V 0.30923 2.12370 42 (A)--V 0.36547 2.36002 43 (A)--V 0.37465 2.35446 44 (A)--V 0.40606 2.55618 45 (A)--V 0.40888 2.53020 46 (A)--V 0.42330 2.82236 47 (A)--V 0.43313 2.48554 48 (A)--V 0.43424 2.63597 49 (A)--V 0.46006 2.77268 50 (A)--V 0.47691 1.85581 51 (A)--V 0.50486 2.42018 52 (A)--V 0.51564 2.39974 53 (A)--V 0.52358 2.47295 54 (A)--V 0.55921 2.20214 55 (A)--V 0.58517 2.27314 56 (A)--V 0.59297 2.42599 57 (A)--V 0.65239 2.48463 58 (A)--V 0.66104 2.72572 59 (A)--V 0.78474 2.53576 60 (A)--V 0.80006 2.58928 61 (A)--V 0.82675 2.59041 62 (A)--V 0.83234 2.64343 63 (A)--V 0.85670 2.58830 64 (A)--V 0.85708 2.63103 65 (A)--V 0.86809 2.64653 66 (A)--V 0.87147 2.65481 67 (A)--V 0.88234 2.63354 68 (A)--V 0.90585 2.66223 69 (A)--V 0.91645 2.57010 70 (A)--V 0.97126 2.74830 71 (A)--V 0.97629 2.75470 72 (A)--V 1.04172 2.96032 73 (A)--V 1.04380 2.67455 74 (A)--V 1.07533 3.05450 75 (A)--V 1.09530 2.71737 76 (A)--V 1.15627 2.82890 77 (A)--V 1.25852 2.49341 78 (A)--V 1.49511 2.69931 79 (A)--V 1.55086 2.87328 80 (A)--V 1.57796 2.91198 81 (A)--V 1.84730 3.44375 82 (A)--V 1.92638 3.38142 83 (A)--V 1.93006 3.33218 84 (A)--V 2.15213 3.79675 85 (A)--V 2.16329 3.85053 86 (A)--V 2.22167 3.78877 87 (A)--V 2.25064 3.68627 88 (A)--V 2.53049 4.26743 89 (A)--V 3.98600 11.28168 90 (A)--V 4.19351 13.15281 91 (A)--V 4.26412 14.88742 92 (A)--V 4.28453 14.01427 93 (A)--V 4.35990 11.91863 Total kinetic energy from orbitals= 1.453624788021D+03 Exact polarizability: 49.356 0.000 55.204 -1.498 0.000 44.287 Approx polarizability: 63.817 0.000 81.587 -3.739 0.000 67.548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127447 0.000211067 0.000363582 2 6 -0.000051920 0.000052960 0.000096707 3 1 0.000036164 -0.000081098 -0.000013581 4 1 0.000035681 0.000029014 -0.000076226 5 17 -0.000149418 -0.000154200 -0.000267111 6 1 -0.000005744 -0.000040325 -0.000068011 7 17 0.000003751 0.000091761 -0.000076890 8 17 0.000004039 -0.000109179 0.000041531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363582 RMS 0.000125096 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000127( 1) 0.000211( 9) 0.000364( 17) 2 C -0.000052( 2) 0.000053( 10) 0.000097( 18) 3 H 0.000036( 3) -0.000081( 11) -0.000014( 19) 4 H 0.000036( 4) 0.000029( 12) -0.000076( 20) 5 Cl -0.000149( 5) -0.000154( 13) -0.000267( 21) 6 H -0.000006( 6) -0.000040( 14) -0.000068( 22) 7 Cl 0.000004( 7) 0.000092( 15) -0.000077( 23) 8 Cl 0.000004( 8) -0.000109( 16) 0.000042( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000363582 RMS 0.000125096 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 344.4679159819 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 344.4679159819 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) = -1458.60181928 A.U. after 9 cycles Convg = 0.2372D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 49.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55873-101.55873-101.55552 -10.33075 -10.28316 Alpha occ. eigenvalues -- -9.47543 -9.47542 -9.47196 -7.23989 -7.23987 Alpha occ. eigenvalues -- -7.23633 -7.22937 -7.22936 -7.22899 -7.22899 Alpha occ. eigenvalues -- -7.22595 -7.22567 -0.92615 -0.86292 -0.83121 Alpha occ. eigenvalues -- -0.74147 -0.62315 -0.51461 -0.50680 -0.46670 Alpha occ. eigenvalues -- -0.42817 -0.42231 -0.34077 -0.33071 -0.31792 Alpha occ. eigenvalues -- -0.31389 -0.31367 -0.31029 Alpha virt. eigenvalues -- -0.02684 0.01819 0.02106 0.07002 0.12373 Alpha virt. eigenvalues -- 0.12388 0.16177 0.30951 0.36585 0.37516 Alpha virt. eigenvalues -- 0.40636 0.40879 0.42330 0.43118 0.43459 Alpha virt. eigenvalues -- 0.46070 0.47578 0.50673 0.51616 0.52268 Alpha virt. eigenvalues -- 0.55787 0.58521 0.59274 0.65327 0.66020 Alpha virt. eigenvalues -- 0.78398 0.80129 0.82598 0.83112 0.85525 Alpha virt. eigenvalues -- 0.85859 0.86984 0.87345 0.87943 0.90473 Alpha virt. eigenvalues -- 0.91366 0.97271 0.97611 1.04357 1.04530 Alpha virt. eigenvalues -- 1.07347 1.09360 1.15683 1.25804 1.49536 Alpha virt. eigenvalues -- 1.55014 1.57787 1.84680 1.92650 1.92903 Alpha virt. eigenvalues -- 2.15293 2.16302 2.22115 2.24859 2.52995 Alpha virt. eigenvalues -- 3.98598 4.19239 4.26664 4.28274 4.35968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288221 0.271214 0.358974 0.358975 0.241720 -0.038670 2 C 0.271214 5.335938 -0.033074 -0.033075 -0.061413 0.359742 3 H 0.358974 -0.033074 0.527120 -0.030109 -0.044107 -0.001344 4 H 0.358975 -0.033075 -0.030109 0.527118 -0.044108 -0.001344 5 Cl 0.241720 -0.061413 -0.044107 -0.044108 16.938067 0.004568 6 H -0.038670 0.359742 -0.001344 -0.001344 0.004568 0.528879 7 Cl -0.064030 0.234470 -0.000554 0.005045 0.002299 -0.049795 8 Cl -0.064031 0.234468 0.005045 -0.000554 0.002299 -0.049793 7 8 1 C -0.064030 -0.064031 2 C 0.234470 0.234468 3 H -0.000554 0.005045 4 H 0.005045 -0.000554 5 Cl 0.002299 0.002299 6 H -0.049795 -0.049793 7 Cl 16.930670 -0.066163 8 Cl -0.066163 16.930680 Mulliken atomic charges: 1 1 C -0.352372 2 C -0.308269 3 H 0.218050 4 H 0.218051 5 Cl -0.039325 6 H 0.247758 7 Cl 0.008058 8 Cl 0.008049 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083729 2 C -0.060511 3 H 0.000000 4 H 0.000000 5 Cl -0.039325 6 H 0.000000 7 Cl 0.008058 8 Cl 0.008049 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.272926 2 C 0.695712 3 H -0.012543 4 H -0.012542 5 Cl -0.259984 6 H -0.043798 7 Cl -0.319882 8 Cl -0.319889 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.247841 2 C 0.651914 3 H 0.000000 4 H 0.000000 5 Cl -0.259984 6 H 0.000000 7 Cl -0.319882 8 Cl -0.319889 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 882.1051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3135 Y= 0.0000 Z= 2.9650 Tot= 2.9816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9076 YY= -51.2599 ZZ= -46.0548 XY= 0.0001 XZ= 0.4811 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8335 YY= -1.1858 ZZ= 4.0193 XY= 0.0001 XZ= 0.4811 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6416 YYY= -0.0001 ZZZ= 2.5717 XYY= -0.2383 XXY= -0.0001 XXZ= 0.4278 XZZ= 1.0048 YZZ= -0.0001 YYZ= -2.4350 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.4005 YYYY= -378.1752 ZZZZ= -138.7800 XXXY= 0.0004 XXXZ= -7.3170 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -3.0385 ZZZY= -0.0001 XXYY= -161.7488 XXZZ= -111.4526 YYZZ= -85.1511 XXYZ= 0.0002 YYXZ= 8.0517 ZZXY= 0.0000 N-N= 3.444679159819D+02 E-N=-4.150237774415D+03 KE= 1.453624490114D+03 Exact polarizability: 49.343 0.000 55.227 -1.469 0.000 44.271 Approx polarizability: 63.771 0.000 81.678 -3.653 0.000 67.496 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001112930 -0.000000442 0.001280650 2 6 -0.000671443 0.000002607 -0.000639284 3 1 0.000025841 0.000032364 -0.000170442 4 1 0.000026091 -0.000032305 -0.000169392 5 17 0.000918372 -0.000000410 -0.000698522 6 1 0.000065891 0.000000817 -0.000005230 7 17 0.000374435 0.000126733 0.000200278 8 17 0.000373743 -0.000129364 0.000201941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280650 RMS 0.000479960 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 344.4679159819 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 344.4679159819 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) = -1458.60170560 A.U. after 9 cycles Convg = 0.4719D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 49.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56359-101.56359-101.54655 -10.33386 -10.27810 Alpha occ. eigenvalues -- -9.48033 -9.48032 -9.46290 -7.24473 -7.24471 Alpha occ. eigenvalues -- -7.23430 -7.23430 -7.23393 -7.23392 -7.22741 Alpha occ. eigenvalues -- -7.21683 -7.21654 -0.92802 -0.85747 -0.83608 Alpha occ. eigenvalues -- -0.73929 -0.62315 -0.51527 -0.50474 -0.46679 Alpha occ. eigenvalues -- -0.42949 -0.41713 -0.34460 -0.33452 -0.31834 Alpha occ. eigenvalues -- -0.31726 -0.30990 -0.30415 Alpha virt. eigenvalues -- -0.02921 0.01470 0.02633 0.06928 0.12471 Alpha virt. eigenvalues -- 0.12947 0.16327 0.30869 0.36482 0.37358 Alpha virt. eigenvalues -- 0.40337 0.40980 0.42502 0.43373 0.43495 Alpha virt. eigenvalues -- 0.45982 0.47807 0.50264 0.51533 0.52511 Alpha virt. eigenvalues -- 0.56059 0.58511 0.59329 0.65156 0.66190 Alpha virt. eigenvalues -- 0.78538 0.79869 0.82747 0.83325 0.85531 Alpha virt. eigenvalues -- 0.85828 0.86631 0.86943 0.88561 0.90718 Alpha virt. eigenvalues -- 0.91923 0.96987 0.97645 1.03984 1.04232 Alpha virt. eigenvalues -- 1.07728 1.09706 1.15576 1.25900 1.49489 Alpha virt. eigenvalues -- 1.55158 1.57805 1.84779 1.92625 1.93109 Alpha virt. eigenvalues -- 2.15134 2.16349 2.22228 2.25271 2.53104 Alpha virt. eigenvalues -- 3.98595 4.19459 4.26159 4.28621 4.36030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282257 0.269047 0.360321 0.360322 0.247778 -0.038021 2 C 0.269047 5.346542 -0.033928 -0.033928 -0.063024 0.357364 3 H 0.360321 -0.033928 0.521739 -0.029866 -0.043401 -0.001252 4 H 0.360322 -0.033928 -0.029866 0.521738 -0.043402 -0.001252 5 Cl 0.247778 -0.063024 -0.043401 -0.043402 16.911812 0.004543 6 H -0.038021 0.357364 -0.001252 -0.001252 0.004543 0.541046 7 Cl -0.063239 0.231771 -0.000976 0.005032 0.002417 -0.050563 8 Cl -0.063240 0.231770 0.005032 -0.000976 0.002417 -0.050561 7 8 1 C -0.063239 -0.063240 2 C 0.231771 0.231770 3 H -0.000976 0.005032 4 H 0.005032 -0.000976 5 Cl 0.002417 0.002417 6 H -0.050563 -0.050561 7 Cl 16.943727 -0.066483 8 Cl -0.066483 16.943737 Mulliken atomic charges: 1 1 C -0.355224 2 C -0.305615 3 H 0.222331 4 H 0.222332 5 Cl -0.019139 6 H 0.238697 7 Cl -0.001686 8 Cl -0.001695 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089439 2 C -0.066918 3 H 0.000000 4 H 0.000000 5 Cl -0.019139 6 H 0.000000 7 Cl -0.001686 8 Cl -0.001695 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.257743 2 C 0.711612 3 H -0.007321 4 H -0.007320 5 Cl -0.237189 6 H -0.054117 7 Cl -0.331701 8 Cl -0.331707 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.243102 2 C 0.657495 3 H 0.000000 4 H 0.000000 5 Cl -0.237189 6 H 0.000000 7 Cl -0.331701 8 Cl -0.331707 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 882.0557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1607 Y= 0.0000 Z= 2.9506 Tot= 2.9550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6837 YY= -51.4271 ZZ= -46.0450 XY= 0.0001 XZ= 0.4566 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6317 YY= -1.3752 ZZ= 4.0069 XY= 0.0001 XZ= 0.4566 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7510 YYY= -0.0001 ZZZ= 2.5082 XYY= 0.5216 XXY= -0.0001 XXZ= 0.2728 XZZ= 1.5744 YZZ= -0.0001 YYZ= -2.2999 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.8630 YYYY= -379.3791 ZZZZ= -138.7897 XXXY= 0.0003 XXXZ= -7.9043 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -2.8421 ZZZY= -0.0001 XXYY= -162.4608 XXZZ= -111.1006 YYZZ= -85.2121 XXYZ= 0.0002 YYXZ= 7.9261 ZZXY= 0.0000 N-N= 3.444679159819D+02 E-N=-4.150243425610D+03 KE= 1.453624964685D+03 Exact polarizability: 49.390 0.000 55.189 -1.528 0.000 44.307 Approx polarizability: 63.894 0.000 81.504 -3.825 0.000 67.607 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000657376 -0.000000486 -0.000512185 2 6 0.000735992 0.000002657 0.000876143 3 1 -0.000068415 0.000088284 0.000052493 4 1 -0.000068157 -0.000088209 0.000053548 5 17 -0.000454523 -0.000000399 0.000156264 6 1 -0.000030617 0.000000814 -0.000137516 7 17 -0.000385477 -0.000367318 -0.000245214 8 17 -0.000386178 0.000364658 -0.000243533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876143 RMS 0.000351795 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 344.4679159819 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 344.4679159831 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) = -1458.60177290 A.U. after 9 cycles Convg = 0.5625D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 49.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56345-101.55888-101.55103 -10.33230 -10.28063 Alpha occ. eigenvalues -- -9.48024 -9.47552 -9.46742 -7.24459 -7.24002 Alpha occ. eigenvalues -- -7.23423 -7.23387 -7.23186 -7.22944 -7.22905 Alpha occ. eigenvalues -- -7.22138 -7.22110 -0.92704 -0.86029 -0.83359 Alpha occ. eigenvalues -- -0.74035 -0.62317 -0.51490 -0.50571 -0.46674 Alpha occ. eigenvalues -- -0.42888 -0.41981 -0.34275 -0.33279 -0.31580 Alpha occ. eigenvalues -- -0.31508 -0.31366 -0.30794 Alpha virt. eigenvalues -- -0.02797 0.01645 0.02367 0.06977 0.12326 Alpha virt. eigenvalues -- 0.12748 0.16253 0.30914 0.36529 0.37453 Alpha virt. eigenvalues -- 0.40430 0.41048 0.42352 0.43232 0.43508 Alpha virt. eigenvalues -- 0.46018 0.47687 0.50495 0.51543 0.52383 Alpha virt. eigenvalues -- 0.55921 0.58519 0.59298 0.65238 0.66106 Alpha virt. eigenvalues -- 0.78472 0.80004 0.82665 0.83233 0.85551 Alpha virt. eigenvalues -- 0.85819 0.86727 0.87241 0.88236 0.90588 Alpha virt. eigenvalues -- 0.91644 0.97116 0.97636 1.04165 1.04388 Alpha virt. eigenvalues -- 1.07535 1.09530 1.15629 1.25852 1.49511 Alpha virt. eigenvalues -- 1.55086 1.57796 1.84730 1.92638 1.93006 Alpha virt. eigenvalues -- 2.15213 2.16329 2.22167 2.25064 2.53049 Alpha virt. eigenvalues -- 3.98599 4.19348 4.26404 4.28461 4.35991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.285036 0.270281 0.361247 0.357995 0.244840 -0.038371 2 C 0.270281 5.341174 -0.033196 -0.033820 -0.062213 0.358623 3 H 0.361247 -0.033196 0.515508 -0.029983 -0.043166 -0.001369 4 H 0.357995 -0.033820 -0.029983 0.533458 -0.044342 -0.001228 5 Cl 0.244840 -0.062213 -0.043166 -0.044342 16.924868 0.004554 6 H -0.038371 0.358623 -0.001369 -0.001228 0.004554 0.534915 7 Cl -0.063581 0.237238 -0.000849 0.005046 0.002310 -0.049755 8 Cl -0.063701 0.228898 0.005026 -0.000679 0.002389 -0.050610 7 8 1 C -0.063581 -0.063701 2 C 0.237238 0.228898 3 H -0.000849 0.005026 4 H 0.005046 -0.000679 5 Cl 0.002310 0.002389 6 H -0.049755 -0.050610 7 Cl 16.920441 -0.066332 8 Cl -0.066332 16.954105 Mulliken atomic charges: 1 1 C -0.353744 2 C -0.306984 3 H 0.226784 4 H 0.213554 5 Cl -0.029238 6 H 0.243243 7 Cl 0.015482 8 Cl -0.009096 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086593 2 C -0.063741 3 H 0.000000 4 H 0.000000 5 Cl -0.029238 6 H 0.000000 7 Cl 0.015482 8 Cl -0.009096 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.265407 2 C 0.703749 3 H -0.004191 4 H -0.015747 5 Cl -0.248570 6 H -0.048941 7 Cl -0.310955 8 Cl -0.340752 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.245469 2 C 0.654808 3 H 0.000000 4 H 0.000000 5 Cl -0.248570 6 H 0.000000 7 Cl -0.310955 8 Cl -0.340752 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 882.0807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0765 Y= -0.2652 Z= 2.9578 Tot= 2.9706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7954 YY= -51.3441 ZZ= -46.0500 XY= 0.1275 XZ= 0.4685 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7322 YY= -1.2809 ZZ= 4.0131 XY= 0.1275 XZ= 0.4685 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1961 YYY= -1.2596 ZZZ= 2.5395 XYY= 0.1420 XXY= -0.5524 XXZ= 0.3500 XZZ= 1.2893 YZZ= -0.2934 YYZ= -2.3672 XYZ= -0.1283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.6265 YYYY= -378.7844 ZZZZ= -138.7856 XXXY= 0.2968 XXXZ= -7.6124 YYYX= 1.1016 YYYZ= 0.2012 ZZZX= -2.9421 ZZZY= -0.1635 XXYY= -162.1060 XXZZ= -111.2759 YYZZ= -85.1831 XXYZ= 0.0441 YYXZ= 7.9876 ZZXY= -0.0036 N-N= 3.444679159831D+02 E-N=-4.150240543332D+03 KE= 1.453624723026D+03 Exact polarizability: 49.359 0.019 55.212 -1.498 0.058 44.288 Approx polarizability: 63.820 0.073 81.600 -3.738 0.159 67.549 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221815 0.000104609 0.000371904 2 6 0.000029573 -0.002659235 0.000127143 3 1 -0.000078423 0.000027687 -0.000169625 4 1 0.000034206 -0.000083349 0.000058886 5 17 0.000216290 0.000193072 -0.000266063 6 1 0.000022155 0.000152382 -0.000075325 7 17 0.000251340 0.000991199 0.000357015 8 17 -0.000253326 0.001273635 -0.000403936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659235 RMS 0.000662732 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 344.4679159819 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 344.4679159808 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) = -1458.60177285 A.U. after 9 cycles Convg = 0.5628D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 49.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56345-101.55888-101.55103 -10.33230 -10.28063 Alpha occ. eigenvalues -- -9.48024 -9.47551 -9.46742 -7.24459 -7.24002 Alpha occ. eigenvalues -- -7.23424 -7.23387 -7.23186 -7.22944 -7.22905 Alpha occ. eigenvalues -- -7.22138 -7.22110 -0.92704 -0.86029 -0.83359 Alpha occ. eigenvalues -- -0.74035 -0.62317 -0.51490 -0.50571 -0.46674 Alpha occ. eigenvalues -- -0.42888 -0.41981 -0.34275 -0.33279 -0.31580 Alpha occ. eigenvalues -- -0.31508 -0.31366 -0.30794 Alpha virt. eigenvalues -- -0.02797 0.01645 0.02367 0.06977 0.12326 Alpha virt. eigenvalues -- 0.12748 0.16253 0.30914 0.36529 0.37452 Alpha virt. eigenvalues -- 0.40430 0.41048 0.42352 0.43232 0.43508 Alpha virt. eigenvalues -- 0.46018 0.47687 0.50495 0.51543 0.52383 Alpha virt. eigenvalues -- 0.55921 0.58519 0.59298 0.65238 0.66106 Alpha virt. eigenvalues -- 0.78472 0.80004 0.82665 0.83233 0.85551 Alpha virt. eigenvalues -- 0.85819 0.86727 0.87241 0.88236 0.90588 Alpha virt. eigenvalues -- 0.91644 0.97116 0.97636 1.04165 1.04388 Alpha virt. eigenvalues -- 1.07535 1.09530 1.15629 1.25852 1.49511 Alpha virt. eigenvalues -- 1.55086 1.57796 1.84730 1.92638 1.93006 Alpha virt. eigenvalues -- 2.15213 2.16329 2.22167 2.25064 2.53049 Alpha virt. eigenvalues -- 3.98599 4.19348 4.26404 4.28461 4.35991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.285035 0.270281 0.357994 0.361247 0.244840 -0.038371 2 C 0.270281 5.341174 -0.033820 -0.033196 -0.062213 0.358623 3 H 0.357994 -0.033820 0.533459 -0.029983 -0.044341 -0.001228 4 H 0.361247 -0.033196 -0.029983 0.515506 -0.043167 -0.001369 5 Cl 0.244840 -0.062213 -0.044341 -0.043167 16.924868 0.004554 6 H -0.038371 0.358623 -0.001228 -0.001369 0.004554 0.534915 7 Cl -0.063699 0.228899 -0.000679 0.005026 0.002389 -0.050612 8 Cl -0.063583 0.237237 0.005047 -0.000849 0.002309 -0.049754 7 8 1 C -0.063699 -0.063583 2 C 0.228899 0.237237 3 H -0.000679 0.005047 4 H 0.005026 -0.000849 5 Cl 0.002389 0.002309 6 H -0.050612 -0.049754 7 Cl 16.954094 -0.066332 8 Cl -0.066332 16.920451 Mulliken atomic charges: 1 1 C -0.353745 2 C -0.306984 3 H 0.213552 4 H 0.226786 5 Cl -0.029239 6 H 0.243243 7 Cl -0.009087 8 Cl 0.015473 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086593 2 C -0.063742 3 H 0.000000 4 H 0.000000 5 Cl -0.029239 6 H 0.000000 7 Cl -0.009087 8 Cl 0.015473 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.265407 2 C 0.703748 3 H -0.015748 4 H -0.004189 5 Cl -0.248571 6 H -0.048941 7 Cl -0.340744 8 Cl -0.310962 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.245470 2 C 0.654807 3 H 0.000000 4 H 0.000000 5 Cl -0.248571 6 H 0.000000 7 Cl -0.340744 8 Cl -0.310962 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 882.0807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0765 Y= 0.2651 Z= 2.9578 Tot= 2.9706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7954 YY= -51.3441 ZZ= -46.0500 XY= -0.1273 XZ= 0.4685 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7322 YY= -1.2809 ZZ= 4.0131 XY= -0.1273 XZ= 0.4685 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1961 YYY= 1.2595 ZZZ= 2.5395 XYY= 0.1420 XXY= 0.5522 XXZ= 0.3500 XZZ= 1.2893 YZZ= 0.2932 YYZ= -2.3672 XYZ= 0.1282 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.6265 YYYY= -378.7843 ZZZZ= -138.7856 XXXY= -0.2961 XXXZ= -7.6124 YYYX= -1.1008 YYYZ= -0.2013 ZZZX= -2.9422 ZZZY= 0.1633 XXYY= -162.1060 XXZZ= -111.2759 YYZZ= -85.1831 XXYZ= -0.0437 YYXZ= 7.9876 ZZXY= 0.0036 N-N= 3.444679159808D+02 E-N=-4.150240543112D+03 KE= 1.453624722986D+03 Exact polarizability: 49.359 -0.019 55.212 -1.498 -0.058 44.288 Approx polarizability: 63.820 -0.073 81.600 -3.738 -0.159 67.549 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221839 -0.000105538 0.000371917 2 6 0.000029602 0.002664497 0.000127138 3 1 0.000033961 0.000083423 0.000057837 4 1 -0.000078160 -0.000027626 -0.000168568 5 17 0.000216298 -0.000193882 -0.000266071 6 1 0.000022159 -0.000150752 -0.000075327 7 17 -0.000252647 -0.001276255 -0.000405609 8 17 0.000250627 -0.000993867 0.000358684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664497 RMS 0.000664031 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 344.4679159819 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 344.4679159819 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) = -1458.59955432 A.U. after 9 cycles Convg = 0.4781D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 49.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56110-101.56109-101.55102 -10.33328 -10.28252 Alpha occ. eigenvalues -- -9.47778 -9.47777 -9.46736 -7.24224 -7.24222 Alpha occ. eigenvalues -- -7.23185 -7.23172 -7.23171 -7.23134 -7.23134 Alpha occ. eigenvalues -- -7.22130 -7.22101 -0.92751 -0.86052 -0.83357 Alpha occ. eigenvalues -- -0.74136 -0.62439 -0.51626 -0.50723 -0.46731 Alpha occ. eigenvalues -- -0.42945 -0.42045 -0.34225 -0.33228 -0.31603 Alpha occ. eigenvalues -- -0.31473 -0.31385 -0.30791 Alpha virt. eigenvalues -- -0.02796 0.01600 0.02317 0.06588 0.12035 Alpha virt. eigenvalues -- 0.12289 0.16094 0.31042 0.36526 0.37523 Alpha virt. eigenvalues -- 0.40704 0.41028 0.42423 0.43267 0.43428 Alpha virt. eigenvalues -- 0.45975 0.47615 0.50540 0.51569 0.52422 Alpha virt. eigenvalues -- 0.55670 0.58435 0.59268 0.65196 0.66008 Alpha virt. eigenvalues -- 0.78410 0.79837 0.82527 0.83079 0.85671 Alpha virt. eigenvalues -- 0.85727 0.86818 0.87141 0.88208 0.90405 Alpha virt. eigenvalues -- 0.91580 0.97082 0.97509 1.04180 1.04328 Alpha virt. eigenvalues -- 1.07513 1.09479 1.15619 1.25767 1.49380 Alpha virt. eigenvalues -- 1.54961 1.57668 1.84586 1.92513 1.92849 Alpha virt. eigenvalues -- 2.15107 2.16187 2.22029 2.24872 2.52898 Alpha virt. eigenvalues -- 3.98495 4.19298 4.26431 4.28435 4.35901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289812 0.267154 0.358184 0.358184 0.246946 -0.039013 2 C 0.267154 5.344458 -0.033880 -0.033880 -0.062096 0.356751 3 H 0.358184 -0.033880 0.533425 -0.031187 -0.044055 -0.001258 4 H 0.358184 -0.033880 -0.031187 0.533424 -0.044056 -0.001258 5 Cl 0.246946 -0.062096 -0.044055 -0.044056 16.914531 0.004595 6 H -0.039013 0.356751 -0.001258 -0.001258 0.004595 0.546451 7 Cl -0.063688 0.234163 -0.000669 0.005096 0.002236 -0.050866 8 Cl -0.063690 0.234162 0.005096 -0.000669 0.002235 -0.050864 7 8 1 C -0.063688 -0.063690 2 C 0.234163 0.234162 3 H -0.000669 0.005096 4 H 0.005096 -0.000669 5 Cl 0.002236 0.002235 6 H -0.050866 -0.050864 7 Cl 16.931517 -0.066246 8 Cl -0.066246 16.931528 Mulliken atomic charges: 1 1 C -0.353889 2 C -0.306832 3 H 0.214344 4 H 0.214346 5 Cl -0.020337 6 H 0.235462 7 Cl 0.008457 8 Cl 0.008448 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.074801 2 C -0.071370 3 H 0.000000 4 H 0.000000 5 Cl -0.020337 6 H 0.000000 7 Cl 0.008457 8 Cl 0.008448 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.266812 2 C 0.702729 3 H -0.015953 4 H -0.015952 5 Cl -0.239747 6 H -0.056725 7 Cl -0.320579 8 Cl -0.320586 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.234907 2 C 0.646004 3 H 0.000000 4 H 0.000000 5 Cl -0.239747 6 H 0.000000 7 Cl -0.320579 8 Cl -0.320586 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 882.0511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0692 Y= 0.0000 Z= 2.7449 Tot= 2.7458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6944 YY= -51.2788 ZZ= -46.1764 XY= 0.0001 XZ= 0.4266 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6445 YY= -1.2290 ZZ= 3.8735 XY= 0.0001 XZ= 0.4266 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9794 YYY= -0.0001 ZZZ= 1.8815 XYY= 0.0063 XXY= -0.0001 XXZ= -0.1431 XZZ= 1.2816 YZZ= -0.0001 YYZ= -2.6723 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -593.6185 YYYY= -378.2819 ZZZZ= -139.6237 XXXY= 0.0003 XXXZ= -7.9979 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -3.1148 ZZZY= -0.0001 XXYY= -161.8933 XXZZ= -111.3231 YYZZ= -85.2301 XXYZ= 0.0002 YYXZ= 8.0652 ZZXY= 0.0000 N-N= 3.444679159819D+02 E-N=-4.150218883953D+03 KE= 1.453623736123D+03 Exact polarizability: 49.389 0.000 55.265 -1.516 0.000 44.397 Approx polarizability: 63.893 0.000 81.743 -3.790 0.000 67.736 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333719 -0.000000461 -0.000344409 2 6 -0.000381511 0.000002634 -0.000507894 3 1 -0.000107516 -0.000062479 -0.000013830 4 1 -0.000107263 0.000062543 -0.000012788 5 17 -0.000037815 -0.000000402 0.000250422 6 1 0.000006201 0.000000815 0.000015477 7 17 0.000147442 0.000092504 0.000305669 8 17 0.000146743 -0.000095154 0.000307352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507894 RMS 0.000201860 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 344.4679159819 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 344.4679159819 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) = -1458.60395244 A.U. after 9 cycles Convg = 0.4723D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 49.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56123-101.56123-101.55105 -10.33133 -10.27875 Alpha occ. eigenvalues -- -9.47798 -9.47797 -9.46750 -7.24238 -7.24237 Alpha occ. eigenvalues -- -7.23195 -7.23195 -7.23188 -7.23158 -7.23157 Alpha occ. eigenvalues -- -7.22148 -7.22121 -0.92652 -0.85999 -0.83372 Alpha occ. eigenvalues -- -0.73937 -0.62194 -0.51353 -0.50420 -0.46611 Alpha occ. eigenvalues -- -0.42833 -0.41917 -0.34287 -0.33256 -0.31609 Alpha occ. eigenvalues -- -0.31519 -0.31414 -0.30817 Alpha virt. eigenvalues -- -0.02786 0.01691 0.02401 0.07374 0.12789 Alpha virt. eigenvalues -- 0.13028 0.16413 0.30800 0.36561 0.37401 Alpha virt. eigenvalues -- 0.40508 0.40748 0.42232 0.43364 0.43422 Alpha virt. eigenvalues -- 0.46037 0.47773 0.50432 0.51559 0.52294 Alpha virt. eigenvalues -- 0.56173 0.58598 0.59325 0.65283 0.66202 Alpha virt. eigenvalues -- 0.78531 0.80168 0.82824 0.83383 0.85668 Alpha virt. eigenvalues -- 0.85687 0.86798 0.87154 0.88266 0.90764 Alpha virt. eigenvalues -- 0.91712 0.97172 0.97751 1.04163 1.04433 Alpha virt. eigenvalues -- 1.07553 1.09580 1.15635 1.25936 1.49643 Alpha virt. eigenvalues -- 1.55211 1.57924 1.84873 1.92762 1.93163 Alpha virt. eigenvalues -- 2.15318 2.16471 2.22305 2.25256 2.53200 Alpha virt. eigenvalues -- 3.98703 4.19403 4.26391 4.28469 4.36080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280344 0.273407 0.361070 0.361071 0.242654 -0.037712 2 C 0.273407 5.337631 -0.033140 -0.033140 -0.062335 0.360312 3 H 0.361070 -0.033140 0.515545 -0.028804 -0.043454 -0.001338 4 H 0.361071 -0.033140 -0.028804 0.515545 -0.043455 -0.001338 5 Cl 0.242654 -0.062335 -0.043454 -0.043455 16.935279 0.004512 6 H -0.037712 0.360312 -0.001338 -0.001338 0.004512 0.523616 7 Cl -0.063591 0.232140 -0.000856 0.004976 0.002459 -0.049499 8 Cl -0.063592 0.232139 0.004977 -0.000856 0.002459 -0.049497 7 8 1 C -0.063591 -0.063592 2 C 0.232140 0.232139 3 H -0.000856 0.004977 4 H 0.004976 -0.000856 5 Cl 0.002459 0.002459 6 H -0.049499 -0.049497 7 Cl 16.942834 -0.066387 8 Cl -0.066387 16.942844 Mulliken atomic charges: 1 1 C -0.353651 2 C -0.307014 3 H 0.226000 4 H 0.226001 5 Cl -0.038118 6 H 0.250944 7 Cl -0.002077 8 Cl -0.002086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.098350 2 C -0.056070 3 H 0.000000 4 H 0.000000 5 Cl -0.038118 6 H 0.000000 7 Cl -0.002077 8 Cl -0.002086 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.263977 2 C 0.704613 3 H -0.003977 4 H -0.003976 5 Cl -0.257400 6 H -0.041269 7 Cl -0.330981 8 Cl -0.330988 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.256025 2 C 0.663345 3 H 0.000000 4 H 0.000000 5 Cl -0.257400 6 H 0.000000 7 Cl -0.330981 8 Cl -0.330988 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 882.1102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0836 Y= 0.0000 Z= 3.1704 Tot= 3.1715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8963 YY= -51.4081 ZZ= -45.9247 XY= 0.0001 XZ= 0.5110 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8199 YY= -1.3318 ZZ= 4.1517 XY= 0.0001 XZ= 0.5110 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4123 YYY= -0.0001 ZZZ= 3.1956 XYY= 0.2762 XXY= -0.0001 XXZ= 0.8426 XZZ= 1.2976 YZZ= -0.0001 YYZ= -2.0633 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -595.6341 YYYY= -379.2713 ZZZZ= -137.9548 XXXY= 0.0003 XXXZ= -7.2239 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -2.7663 ZZZY= -0.0001 XXYY= -162.3146 XXZZ= -111.2319 YYZZ= -85.1349 XXYZ= 0.0002 YYXZ= 7.9119 ZZXY= 0.0000 N-N= 3.444679159819D+02 E-N=-4.150262230208D+03 KE= 1.453625723121D+03 Exact polarizability: 49.330 0.000 55.150 -1.481 0.000 44.181 Approx polarizability: 63.746 0.000 81.435 -3.688 0.000 67.366 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778770 -0.000000467 0.001104201 2 6 0.000439755 0.000002629 0.000739400 3 1 0.000062654 0.000180553 -0.000088129 4 1 0.000062910 -0.000180483 -0.000087068 5 17 0.000471800 -0.000000407 -0.000807920 6 1 0.000034032 0.000000816 -0.000140031 7 17 -0.000145844 -0.000330099 -0.000361057 8 17 -0.000146538 0.000327458 -0.000359396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104201 RMS 0.000411745 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= 2.0463505371D-04 Isotropic polarizability= 49.62 Bohr**3. 1 2 3 1 0.493615D+02 2 0.654438D-04 0.552083D+02 3 -0.149882D+01 -0.810545D-04 0.442881D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.4133935686D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.7177547174D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2384348890D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.126656D+02 K= 2 block: 1 2 1 -0.159923D-03 2 0.997276D+01 0.412760D-02 K= 3 block: 1 2 3 1 0.155929D+02 2 -0.304383D-03 0.305274D+02 3 -0.934624D+01 -0.922224D-03 0.572590D+02 Full mass-weighted force constant matrix: Low frequencies --- -9.4592 0.0048 0.0049 0.0055 4.4955 6.5537 Low frequencies --- 96.2472 163.4290 282.9344 Diagonal vibrational polarizability: 3.7538693 10.4934426 1.9384279 Diagonal vibrational hyperpolarizability: 0.2872812 -0.0075321 30.1544421 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 -- 96.2301 163.4290 282.9344 Red. masses -- 10.1596 24.3014 17.4298 Frc consts -- 0.0554 0.3824 0.8221 IR Inten -- 0.6354 0.2485 1.3574 Raman Activ -- 1.9346 1.4120 6.3388 Depolar (P) -- 0.7500 0.6709 0.5437 Depolar (U) -- 0.8571 0.8031 0.7044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.26 0.00 0.16 0.00 -0.25 0.21 0.00 0.20 2 6 0.00 -0.10 0.00 0.09 0.00 -0.14 0.17 0.00 0.30 3 1 0.01 -0.48 -0.33 0.07 0.01 -0.20 0.28 0.00 0.18 4 1 -0.01 -0.48 0.33 0.07 -0.01 -0.20 0.28 0.00 0.18 5 17 0.00 0.31 0.00 0.62 0.00 0.08 -0.08 0.00 0.00 6 1 0.00 0.03 0.00 0.38 0.00 0.04 0.21 0.00 0.33 7 17 -0.24 -0.08 0.09 -0.36 0.05 0.03 -0.04 0.44 -0.09 8 17 0.24 -0.08 -0.09 -0.36 -0.05 0.03 -0.04 -0.44 -0.09 4 5 6 A A A Frequencies -- 314.9549 529.4451 635.2768 Red. masses -- 2.6429 8.0986 7.6263 Frc consts -- 0.1545 1.3375 1.8134 IR Inten -- 1.4704 19.4402 16.4821 Raman Activ -- 1.1746 6.9464 12.8317 Depolar (P) -- 0.7500 0.4659 0.0257 Depolar (U) -- 0.8571 0.6357 0.0502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.26 0.00 0.42 0.00 0.23 -0.02 0.00 0.37 2 6 0.00 -0.07 0.00 0.41 0.00 -0.02 -0.24 0.00 0.46 3 1 0.21 0.53 0.34 0.37 -0.01 0.25 0.19 -0.02 0.24 4 1 -0.21 0.53 -0.34 0.37 0.01 0.25 0.19 0.02 0.24 5 17 0.00 0.01 0.00 -0.12 0.00 0.06 0.13 0.00 -0.15 6 1 0.00 -0.11 0.00 0.33 0.00 -0.08 -0.49 0.00 0.31 7 17 -0.09 -0.05 -0.05 -0.10 -0.12 -0.07 -0.02 -0.08 -0.08 8 17 0.09 -0.05 0.05 -0.10 0.12 -0.07 -0.02 0.08 -0.08 7 8 9 A A A Frequencies -- 685.9636 782.1988 964.5082 Red. masses -- 4.6198 5.0626 1.6379 Frc consts -- 1.2808 1.8250 0.8977 IR Inten -- 110.1294 24.5710 44.0876 Raman Activ -- 8.2446 4.9825 1.0641 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.11 0.00 0.40 0.00 0.20 0.00 2 6 0.00 0.48 0.00 0.06 0.00 -0.36 0.00 -0.13 0.00 3 1 -0.41 -0.20 -0.35 -0.20 -0.05 0.35 -0.08 -0.23 -0.62 4 1 0.41 -0.20 0.35 -0.20 0.05 0.35 0.08 -0.23 0.62 5 17 0.00 -0.01 0.00 0.05 0.00 -0.11 0.00 -0.02 0.00 6 1 0.00 0.27 0.00 -0.22 0.00 -0.54 0.00 -0.23 0.00 7 17 -0.03 -0.10 -0.06 -0.01 0.04 0.04 0.00 0.01 0.01 8 17 0.03 -0.10 0.06 -0.01 -0.04 0.04 0.00 0.01 -0.01 10 11 12 A A A Frequencies -- 1024.1345 1223.3369 1280.3354 Red. masses -- 3.0342 1.0246 1.3307 Frc consts -- 1.8750 0.9035 1.2853 IR Inten -- 8.1082 0.1643 9.5071 Raman Activ -- 2.8602 19.4569 12.3450 Depolar (P) -- 0.1039 0.7500 0.7494 Depolar (U) -- 0.1883 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 0.00 -0.01 0.00 0.09 0.00 0.03 2 6 -0.29 0.00 -0.12 0.00 0.03 0.00 -0.13 0.00 -0.06 3 1 0.44 0.00 -0.06 0.58 0.00 -0.22 -0.25 0.00 0.18 4 1 0.44 0.00 -0.06 -0.58 0.00 0.22 -0.25 0.00 0.18 5 17 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 -0.58 0.00 -0.31 0.00 0.49 0.00 0.73 0.00 0.50 7 17 0.00 0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 8 17 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 1283.1789 1355.8069 1490.5607 Red. masses -- 1.1338 1.2204 1.0846 Frc consts -- 1.0999 1.3218 1.4198 IR Inten -- 40.8868 32.2446 5.7602 Raman Activ -- 2.3858 2.1399 12.3278 Depolar (P) -- 0.7500 0.7123 0.7224 Depolar (U) -- 0.8571 0.8320 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.11 0.00 0.06 -0.05 0.00 -0.07 2 6 0.00 -0.10 0.00 -0.02 0.00 -0.05 0.00 0.00 -0.01 3 1 -0.33 -0.02 0.06 0.57 -0.03 -0.25 0.24 0.43 0.51 4 1 0.32 -0.02 -0.06 0.57 0.03 -0.25 0.24 -0.43 0.51 5 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.88 0.00 0.40 0.00 0.22 0.01 0.00 -0.01 7 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3104.3075 3143.1338 3165.6418 Red. masses -- 1.0573 1.0869 1.1106 Frc consts -- 6.0033 6.3267 6.5575 IR Inten -- 8.0364 4.0659 1.0733 Raman Activ -- 97.0423 116.1311 79.3557 Depolar (P) -- 0.1195 0.1957 0.7500 Depolar (U) -- 0.2135 0.3274 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.00 0.00 -0.01 0.00 -0.10 0.00 2 6 0.01 0.00 -0.01 0.05 0.00 -0.07 0.00 0.00 0.00 3 1 -0.14 0.58 -0.36 0.02 -0.08 0.05 -0.15 0.58 -0.38 4 1 -0.14 -0.58 -0.36 0.02 0.08 0.05 0.15 0.58 0.38 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.00 0.12 -0.54 0.00 0.83 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 131.93003 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 679.11270 974.840431409.93170 X 0.99995 0.00000 0.00966 Y 0.00000 1.00000 0.00000 Z -0.00966 0.00000 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12754 0.08885 0.06143 Rotational constants (GHZ): 2.65750 1.85132 1.28002 Zero-point vibrational energy 128750.3 (Joules/Mol) 30.77207 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 138.45 235.14 407.08 453.15 761.75 (Kelvin) 914.02 986.95 1125.41 1387.71 1473.50 1760.11 1842.11 1846.21 1950.70 2144.58 4466.40 4522.26 4554.65 Zero-point correction= 0.049038 (Hartree/Particle) Thermal correction to Energy= 0.054753 Thermal correction to Enthalpy= 0.055697 Thermal correction to Gibbs Free Energy= 0.017872 Sum of electronic and zero-point Energies= -1458.552636 Sum of electronic and thermal Energies= -1458.546921 Sum of electronic and thermal Enthalpies= -1458.545977 Sum of electronic and thermal Free Energies= -1458.583802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.358 18.305 79.610 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.544 Rotational 0.889 2.981 28.325 Vibrational 32.581 12.344 10.741 Vibration 1 0.603 1.952 3.529 Vibration 2 0.623 1.887 2.510 Vibration 3 0.682 1.705 1.516 Vibration 4 0.702 1.645 1.336 Vibration 5 0.884 1.185 0.588 Q Log10(Q) Ln(Q) Total Bot 0.601933D-08 -8.220452 -18.928291 Total V=0 0.216574D+15 14.335607 33.008955 Vib (Bot) 0.292209D-21 -21.534306 -49.584572 Vib (Bot) 1 0.213420D+01 0.329235 0.758093 Vib (Bot) 2 0.123571D+01 0.091915 0.211643 Vib (Bot) 3 0.678472D+00 -0.168468 -0.387913 Vib (Bot) 4 0.598644D+00 -0.222831 -0.513087 Vib (Bot) 5 0.302225D+00 -0.519669 -1.196583 Vib (V=0) 0.105136D+02 1.021753 2.352674 Vib (V=0) 1 0.269199D+01 0.430073 0.990280 Vib (V=0) 2 0.183303D+01 0.263170 0.605971 Vib (V=0) 3 0.134281D+01 0.128014 0.294762 Vib (V=0) 4 0.127998D+01 0.107205 0.246848 Vib (V=0) 5 0.108424D+01 0.035127 0.080882 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.595622D+08 7.774971 17.902532 Rotational 0.345846D+06 5.538883 12.753750 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127447 0.000211067 0.000363582 2 6 -0.000051920 0.000052960 0.000096707 3 1 0.000036164 -0.000081098 -0.000013581 4 1 0.000035681 0.000029014 -0.000076226 5 17 -0.000149418 -0.000154200 -0.000267111 6 1 -0.000005744 -0.000040325 -0.000068011 7 17 0.000003751 0.000091761 -0.000076890 8 17 0.000004039 -0.000109179 0.000041531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363582 RMS 0.000125096 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000127( 1) 0.000211( 9) 0.000364( 17) 2 C -0.000052( 2) 0.000053( 10) 0.000097( 18) 3 H 0.000036( 3) -0.000081( 11) -0.000014( 19) 4 H 0.000036( 4) 0.000029( 12) -0.000076( 20) 5 Cl -0.000149( 5) -0.000154( 13) -0.000267( 21) 6 H -0.000006( 6) -0.000040( 14) -0.000068( 22) 7 Cl 0.000004( 7) 0.000092( 15) -0.000077( 23) 8 Cl 0.000004( 8) -0.000109( 16) 0.000042( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000363582 RMS 0.000125096 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 --- 0.00420 0.02458 0.02568 0.04959 0.05828 Eigenvalues --- 0.06845 0.07568 0.08349 0.13083 0.13629 Eigenvalues --- 0.14371 0.22235 0.34628 0.34797 0.51801 Eigenvalues --- 0.72210 0.80821 0.86602 Angle between quadratic step and forces= 50.23 degrees. Linear search not attempted -- first point. TrRot= -0.000153 0.000009 0.000015 0.000019 -0.000058 0.000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.06096 0.00013 0.00000 0.00064 0.00038 -2.06057 Y1 0.74114 0.00021 0.00000 0.00048 0.00041 0.74155 Z1 1.27975 0.00036 0.00000 0.00082 0.00071 1.28046 X2 0.81748 -0.00005 0.00000 0.00030 0.00004 0.81752 Y2 0.73049 0.00005 0.00000 0.00007 0.00011 0.73060 Z2 1.26155 0.00010 0.00000 0.00015 0.00021 1.26176 X3 -2.71458 0.00004 0.00000 0.00039 0.00006 -2.71452 Y3 2.69891 -0.00008 0.00000 0.00008 -0.00002 2.69889 Z3 1.29596 -0.00001 0.00000 -0.00005 -0.00019 1.29577 X4 -2.71467 0.00004 0.00000 0.00034 0.00002 -2.71465 Y4 -0.21936 0.00003 0.00000 -0.00001 -0.00010 -0.21946 Z4 2.98575 -0.00008 0.00000 0.00006 -0.00009 2.98566 X5 -3.50779 -0.00015 0.00000 -0.00004 -0.00008 -3.50787 Y5 -0.79559 -0.00015 0.00000 -0.00043 -0.00055 -0.79614 Z5 -1.37423 -0.00027 0.00000 -0.00074 -0.00093 -1.37516 X6 1.47821 -0.00001 0.00000 0.00129 0.00090 1.47910 Y6 1.70881 -0.00004 0.00000 -0.00023 -0.00016 1.70864 Z6 2.95109 -0.00007 0.00000 -0.00034 -0.00024 2.95085 X7 2.08967 0.00000 0.00000 -0.00051 -0.00068 2.08899 Y7 2.44474 0.00009 0.00000 0.00084 0.00093 2.44567 Z7 -1.38109 -0.00008 0.00000 -0.00032 -0.00018 -1.38127 X8 2.08941 0.00000 0.00000 -0.00049 -0.00064 2.08878 Y8 -2.41492 -0.00011 0.00000 -0.00070 -0.00061 -2.41553 Z8 1.43293 0.00004 0.00000 0.00056 0.00070 1.43364 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-4.869762D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H3Cl3|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,1,2-Trichloroethane (Cl2CHCH2C l)||0,1|C,-1.0906109756,0.3921924716,0.6772123924|C,0.4325923974,0.386 5582099,0.6675832353|H,-1.4364942258,1.4282006969,0.6857935867|H,-1.43 65422672,-0.1160821865,1.5799901567|Cl,-1.8562446779,-0.4210063467,-0. 7272134342|H,0.7822340781,0.9042607894,1.5616493306|Cl,1.1058050448,1. 2936997165,-0.7308396616|Cl,1.1056698615,-1.2779218207,0.7582762323||V ersion=x86-Win32-G03RevB.04|State=1-A|HF=-1458.6016743|RMSD=2.441e-009 |RMSF=1.251e-004|Dipole=-0.2364352,0.5712103,0.9863992|DipoleDeriv=0.2 931481,0.1368976,0.2364497,0.2271022,0.0986249,0.2663349,0.3922398,0.2 663247,0.4043753,0.5075757,-0.0880197,-0.1520833,-0.1800364,1.1037032, -0.526295,-0.3110016,-0.5262895,0.4995544,-0.0015396,0.0165199,-0.0566 861,-0.0022484,-0.0479272,-0.0563976,-0.0619544,-0.0489812,0.0196342,- 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07689,-0.00000404,0.00010918,-0.00004153|||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 14 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 00:54:12 2010.