Entering Gaussian System, Link 0=g03 Input=a0007.gjf Output=a0007.log Initial command: l1.exe .\gxx.inp a0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1112. 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; ------------------------------- 1,2-Dichloroethane (ClCH2CH2Cl) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.87586 0.18579 -0.75748 C 0.86125 0.24458 0.75753 H 1.88708 -0.05741 -1.09537 H 0.56791 1.1358 -1.19671 Cl -0.21501 -1.09162 -1.42531 H 1.64197 0.93173 1.09546 H 1.03241 -0.73932 1.19675 Cl -0.69982 0.86497 1.42528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875857 0.185786 -0.757481 2 6 0 0.861251 0.244582 0.757526 3 1 0 1.887082 -0.057410 -1.095373 4 1 0 0.567912 1.135797 -1.196714 5 17 0 -0.215005 -1.091616 -1.425308 6 1 0 1.641968 0.931730 1.095462 7 1 0 1.032410 -0.739318 1.196755 8 17 0 -0.699820 0.864968 1.425284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516218 0.000000 3 H 1.093568 2.139337 0.000000 4 H 1.090998 2.167802 1.781635 0.000000 5 Cl 1.807685 2.776421 2.365842 2.372042 0.000000 6 H 2.139336 1.093568 2.416245 2.539550 3.727809 7 H 2.167802 1.090998 2.539550 3.075794 2.924957 8 Cl 2.776420 1.807685 3.727808 2.924956 3.491295 6 7 8 6 H 0.000000 7 H 1.781635 0.000000 8 Cl 2.365842 2.372042 0.000000 Stoichiometry C2H4Cl2 Framework group C2[X(C2H4Cl2)] Deg. of freedom 10 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297999 0.697083 0.894813 2 6 0 0.297999 -0.697083 0.894813 3 1 0 -0.010356 1.208078 1.817872 4 1 0 -1.386272 0.665865 0.824352 5 17 0 0.297999 1.720024 -0.471241 6 1 0 0.010356 -1.208078 1.817872 7 1 0 1.386272 -0.665865 0.824352 8 17 0 -0.297999 -1.720024 -0.471241 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9708194 2.1540056 1.8806902 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.563137132670 1.317296681760 1.690951423932 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.563137132670 1.317296681760 1.690951423932 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.563137132670 1.317296681760 1.690951423932 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.563137132670 1.317296681760 1.690951423932 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.563137132670 -1.317296681760 1.690951423932 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.563137132670 -1.317296681760 1.690951423932 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.563137132670 -1.317296681760 1.690951423932 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.563137132670 -1.317296681760 1.690951423932 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.019569338752 2.282936197692 3.435280077208 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 -0.019569338752 2.282936197692 3.435280077208 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.619674431543 1.258303011315 1.557799464258 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 -2.619674431543 1.258303011315 1.557799464258 0.1612777588D+00 0.1000000000D+01 Atom Cl5 Shell 13 S 6 bf 35 - 35 0.563136990473 3.250374060560 -0.890516689370 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 0.563136990473 3.250374060560 -0.890516689370 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 0.563136990473 3.250374060560 -0.890516689370 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 0.563136990473 3.250374060560 -0.890516689370 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 17 D 1 bf 48 - 53 0.563136990473 3.250374060560 -0.890516689370 0.7500000000D+00 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 54 - 54 0.019569338752 -2.282936197692 3.435280077208 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 0.019569338752 -2.282936197692 3.435280077208 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 20 S 3 bf 56 - 56 2.619674431543 -1.258303011315 1.557799464258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 21 S 1 bf 57 - 57 2.619674431543 -1.258303011315 1.557799464258 0.1612777588D+00 0.1000000000D+01 Atom Cl8 Shell 22 S 6 bf 58 - 58 -0.563136990473 -3.250374060560 -0.890516689370 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 23 SP 6 bf 59 - 62 -0.563136990473 -3.250374060560 -0.890516689370 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 24 SP 3 bf 63 - 66 -0.563136990473 -3.250374060560 -0.890516689370 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 25 SP 1 bf 67 - 70 -0.563136990473 -3.250374060560 -0.890516689370 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl8 Shell 26 D 1 bf 71 - 76 -0.563136990473 -3.250374060560 -0.890516689370 0.7500000000D+00 0.1000000000D+01 There are 38 symmetry adapted basis functions of A symmetry. There are 38 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 176 primitive gaussians, 76 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.0627606448 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 38 38 NBsUse= 76 1.00D-06 NBFU= 38 38 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) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 5038821. 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) = -999.016301856 A.U. after 12 cycles Convg = 0.4190D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 76 NOA= 25 NOB= 25 NVA= 51 NVB= 51 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. Store integrals in memory, NReq= 4713480. There are 15 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 95 with in-core refinement. Isotropic polarizability for W= 0.000000 39.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54205-101.54205 -10.26774 -10.26750 -9.45855 Alpha occ. eigenvalues -- -9.45853 -7.22271 -7.22270 -7.21262 -7.21261 Alpha occ. eigenvalues -- -7.21241 -7.21239 -0.88581 -0.83925 -0.73685 Alpha occ. eigenvalues -- -0.62886 -0.49734 -0.48716 -0.44537 -0.40709 Alpha occ. eigenvalues -- -0.39928 -0.31329 -0.30835 -0.30166 -0.29893 Alpha virt. eigenvalues -- 0.00614 0.02838 0.08270 0.11862 0.13936 Alpha virt. eigenvalues -- 0.14428 0.18254 0.35673 0.39777 0.41927 Alpha virt. eigenvalues -- 0.43898 0.44253 0.45709 0.46245 0.49676 Alpha virt. eigenvalues -- 0.52687 0.53685 0.58547 0.59662 0.62107 Alpha virt. eigenvalues -- 0.68016 0.81667 0.81910 0.84865 0.84981 Alpha virt. eigenvalues -- 0.87146 0.88797 0.89451 0.90803 0.91766 Alpha virt. eigenvalues -- 0.95353 0.99112 1.03867 1.07366 1.11155 Alpha virt. eigenvalues -- 1.22404 1.48225 1.52946 1.56504 1.87573 Alpha virt. eigenvalues -- 1.93518 1.94303 2.17012 2.18814 2.27103 Alpha virt. eigenvalues -- 2.27561 2.54610 4.03680 4.22013 4.29171 Alpha virt. eigenvalues -- 4.35822 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (B)--O (A)--O (B)--O (B)--O EIGENVALUES -- -101.54205-101.54205 -10.26774 -10.26750 -9.45855 1 1 C 1S -0.00001 -0.00001 0.70209 0.70226 0.00003 2 2S 0.00003 0.00001 0.03495 0.03533 0.00074 3 2PX 0.00002 0.00002 0.00017 0.00026 -0.00016 4 2PY 0.00005 0.00002 0.00025 0.00008 -0.00026 5 2PZ -0.00003 -0.00004 -0.00032 -0.00031 0.00016 6 3S 0.00014 0.00018 -0.00910 -0.01555 -0.00182 7 3PX -0.00003 0.00002 -0.00015 -0.00111 -0.00014 8 3PY 0.00001 -0.00011 -0.00113 0.00185 0.00222 9 3PZ 0.00000 0.00003 0.00045 0.00045 -0.00002 10 4XX -0.00002 0.00000 -0.00641 -0.00618 0.00002 11 4YY -0.00004 0.00001 -0.00664 -0.00612 -0.00028 12 4ZZ -0.00003 -0.00001 -0.00647 -0.00627 -0.00020 13 4XY -0.00001 -0.00001 0.00009 -0.00009 -0.00003 14 4XZ 0.00000 0.00000 0.00007 0.00006 0.00020 15 4YZ 0.00000 0.00002 0.00010 0.00005 0.00024 16 2 C 1S -0.00001 0.00001 0.70209 -0.70226 -0.00003 17 2S 0.00003 -0.00001 0.03495 -0.03533 -0.00074 18 2PX -0.00002 0.00002 -0.00017 0.00026 -0.00016 19 2PY -0.00005 0.00002 -0.00025 0.00008 -0.00026 20 2PZ -0.00003 0.00004 -0.00032 0.00031 -0.00016 21 3S 0.00014 -0.00018 -0.00910 0.01555 0.00182 22 3PX 0.00003 0.00002 0.00015 -0.00111 -0.00014 23 3PY -0.00001 -0.00011 0.00113 0.00185 0.00222 24 3PZ 0.00000 -0.00003 0.00045 -0.00045 0.00002 25 4XX -0.00002 0.00000 -0.00641 0.00618 -0.00002 26 4YY -0.00004 -0.00001 -0.00664 0.00612 0.00028 27 4ZZ -0.00003 0.00001 -0.00647 0.00627 0.00020 28 4XY -0.00001 0.00001 0.00009 0.00009 0.00003 29 4XZ 0.00000 0.00000 -0.00007 0.00006 0.00020 30 4YZ 0.00000 0.00002 -0.00010 0.00005 0.00024 31 3 H 1S -0.00002 -0.00002 -0.00008 0.00010 -0.00010 32 2S -0.00005 -0.00005 0.00179 0.00189 0.00022 33 4 H 1S -0.00001 -0.00002 -0.00011 0.00011 0.00014 34 2S -0.00010 -0.00002 0.00169 0.00185 0.00039 35 5 Cl 1S 0.70428 0.70428 -0.00001 -0.00001 -0.20128 36 2S 0.01073 0.01072 -0.00004 0.00001 0.72287 37 2PX -0.00001 -0.00001 0.00000 0.00000 -0.00129 38 2PY -0.00002 -0.00002 0.00000 0.00002 -0.00220 39 2PZ 0.00003 0.00003 0.00000 -0.00002 0.00312 40 3S -0.01487 -0.01488 0.00002 0.00008 0.05254 41 3PX 0.00001 0.00001 -0.00004 -0.00006 -0.00027 42 3PY 0.00001 0.00003 -0.00004 -0.00020 -0.00078 43 3PZ -0.00003 -0.00002 0.00006 0.00020 0.00058 44 4S 0.00107 0.00119 0.00220 0.00182 -0.01010 45 4PX 0.00001 -0.00002 -0.00038 -0.00034 0.00048 46 4PY 0.00002 -0.00006 -0.00084 -0.00067 0.00123 47 4PZ 0.00001 0.00003 0.00106 0.00081 -0.00103 48 5XX 0.00536 0.00533 -0.00018 -0.00003 -0.01155 49 5YY 0.00535 0.00534 -0.00012 -0.00003 -0.01148 50 5ZZ 0.00535 0.00533 -0.00017 -0.00003 -0.01142 51 5XY 0.00000 0.00000 -0.00002 0.00004 0.00011 52 5XZ 0.00000 0.00000 0.00000 0.00004 -0.00009 53 5YZ 0.00001 0.00000 -0.00002 -0.00003 -0.00024 54 6 H 1S -0.00002 0.00002 -0.00008 -0.00010 0.00010 55 2S -0.00005 0.00005 0.00179 -0.00189 -0.00022 56 7 H 1S -0.00001 0.00002 -0.00011 -0.00011 -0.00014 57 2S -0.00010 0.00002 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0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 1.03017 42 3PY 0.00000 0.95392 43 3PZ 0.00000 0.00000 0.86273 44 4S 0.00000 0.00000 0.00000 0.27202 45 4PX 0.33996 0.00000 0.00000 0.00000 0.29496 46 4PY 0.00000 0.29194 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.23494 0.00000 0.00000 48 5XX 0.00000 0.00000 0.00000 -0.00223 0.00000 49 5YY 0.00000 0.00000 0.00000 -0.00402 0.00000 50 5ZZ 0.00000 0.00000 0.00000 -0.00629 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 55 2S -0.00001 0.00044 0.00011 0.00017 -0.00009 56 7 H 1S 0.00000 -0.00002 -0.00001 -0.00003 0.00005 57 2S 0.00080 -0.00083 -0.00002 0.00008 0.00275 58 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 -0.00001 0.00000 -0.00001 0.00001 64 3PX 0.00000 0.00000 0.00000 0.00004 -0.00002 65 3PY 0.00000 -0.00003 0.00000 0.00020 -0.00002 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00004 0.00020 0.00000 0.00007 0.00022 68 4PX -0.00002 -0.00002 0.00000 0.00022 -0.00024 69 4PY 0.00002 -0.00001 0.00000 0.00109 0.00011 70 4PZ 0.00000 0.00000 -0.00020 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00000 0.00000 0.00000 0.00001 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.24316 47 4PZ 0.00000 0.18069 48 5XX 0.00000 0.00000 0.00150 49 5YY 0.00000 0.00000 0.00018 0.00179 50 5ZZ 0.00000 0.00000 -0.00003 0.00012 0.00319 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6 H 1S 0.00021 0.00010 0.00000 0.00000 0.00000 55 2S 0.00322 0.00059 0.00000 0.00000 0.00000 56 7 H 1S -0.00061 -0.00019 0.00000 0.00000 0.00000 57 2S -0.00201 0.00026 0.00003 -0.00005 -0.00003 58 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00001 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00029 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 65 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 67 4S 0.00109 0.00000 0.00000 0.00000 0.00000 68 4PX 0.00011 0.00000 0.00000 0.00001 0.00000 69 4PY 0.00211 0.00000 -0.00001 -0.00005 0.00001 70 4PZ 0.00000 -0.00118 0.00000 0.00000 0.00000 71 5XX -0.00001 0.00000 0.00000 0.00000 0.00000 72 5YY -0.00005 0.00000 0.00000 0.00000 0.00000 73 5ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 52 53 54 55 51 5XY 0.00095 52 5XZ 0.00000 0.00156 53 5YZ 0.00000 0.00000 0.00332 54 6 H 1S 0.00000 0.00000 0.00000 0.21311 55 2S 0.00000 0.00000 0.00000 0.10027 0.13245 56 7 H 1S 0.00000 0.00000 0.00000 -0.00046 -0.00675 57 2S 0.00001 0.00000 -0.00003 -0.00617 -0.01740 58 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00011 60 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 61 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00038 63 3S 0.00000 0.00000 0.00000 -0.00014 -0.00127 64 3PX 0.00000 0.00000 0.00000 0.00002 0.00055 65 3PY 0.00000 0.00000 0.00000 0.00004 0.00088 66 3PZ 0.00000 0.00000 0.00000 -0.00102 -0.01481 67 4S 0.00000 0.00000 0.00000 -0.00047 0.00181 68 4PX 0.00000 0.00000 0.00000 0.00031 0.00163 69 4PY 0.00000 0.00000 0.00000 0.00069 0.00314 70 4PZ 0.00000 0.00000 0.00001 -0.00856 -0.02849 71 5XX 0.00000 0.00000 0.00000 0.00000 -0.00006 72 5YY 0.00000 0.00000 0.00000 -0.00001 -0.00024 73 5ZZ 0.00000 0.00000 0.00000 0.00007 0.00042 74 5XY 0.00000 0.00000 0.00000 0.00000 -0.00001 75 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 76 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 56 57 58 59 60 56 7 H 1S 0.21204 57 2S 0.09519 0.12179 58 8 Cl 1S 0.00000 0.00000 2.16076 59 2S 0.00000 0.00010 -0.16512 2.38916 60 2PX 0.00000 0.00029 0.00000 0.00000 2.12186 61 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 63 3S -0.00015 -0.00131 0.00055 -0.15133 0.00000 64 3PX -0.00071 -0.01163 0.00000 0.00000 -0.11263 65 3PY -0.00012 -0.00158 0.00000 0.00000 0.00000 66 3PZ -0.00011 -0.00018 0.00000 0.00000 0.00000 67 4S -0.00031 0.00205 0.00233 -0.07380 0.00000 68 4PX -0.00672 -0.02524 0.00000 0.00000 -0.01631 69 4PY -0.00063 -0.00155 0.00000 0.00000 0.00000 70 4PZ -0.00005 0.00286 0.00000 0.00000 0.00000 71 5XX 0.00003 0.00039 0.00006 -0.00395 0.00000 72 5YY 0.00000 -0.00011 0.00006 -0.00425 0.00000 73 5ZZ -0.00001 -0.00033 0.00006 -0.00452 0.00000 74 5XY 0.00002 0.00004 0.00000 0.00000 0.00000 75 5XZ 0.00003 0.00006 0.00000 0.00000 0.00000 76 5YZ -0.00001 -0.00010 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.11003 62 2PZ 0.00000 2.09691 63 3S 0.00000 0.00000 1.22429 64 3PX 0.00000 0.00000 0.00000 1.03017 65 3PY -0.10267 0.00000 0.00000 0.00000 0.95392 66 3PZ 0.00000 -0.09141 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.43315 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.33996 0.00000 69 4PY -0.01421 0.00000 0.00000 0.00000 0.29194 70 4PZ 0.00000 -0.01166 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.01334 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.01008 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.00740 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 0.86273 67 4S 0.00000 0.27202 68 4PX 0.00000 0.00000 0.29496 69 4PY 0.00000 0.00000 0.00000 0.24316 70 4PZ 0.23494 0.00000 0.00000 0.00000 0.18069 71 5XX 0.00000 -0.00223 0.00000 0.00000 0.00000 72 5YY 0.00000 -0.00402 0.00000 0.00000 0.00000 73 5ZZ 0.00000 -0.00629 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XX 0.00150 72 5YY 0.00018 0.00179 73 5ZZ -0.00003 0.00012 0.00319 74 5XY 0.00000 0.00000 0.00000 0.00095 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00156 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00332 Gross orbital populations: 1 1 1 C 1S 1.99206 2 2S 0.68979 3 2PX 0.73816 4 2PY 0.66948 5 2PZ 0.63712 6 3S 0.66758 7 3PX 0.35433 8 3PY 0.25527 9 3PZ 0.31482 10 4XX 0.00937 11 4YY -0.00097 12 4ZZ 0.00538 13 4XY 0.00629 14 4XZ 0.00459 15 4YZ 0.01156 16 2 C 1S 1.99206 17 2S 0.68979 18 2PX 0.73816 19 2PY 0.66948 20 2PZ 0.63712 21 3S 0.66758 22 3PX 0.35433 23 3PY 0.25527 24 3PZ 0.31482 25 4XX 0.00937 26 4YY -0.00097 27 4ZZ 0.00538 28 4XY 0.00629 29 4XZ 0.00459 30 4YZ 0.01156 31 3 H 1S 0.52453 32 2S 0.27243 33 4 H 1S 0.52361 34 2S 0.26066 35 5 Cl 1S 1.99865 36 2S 1.98789 37 2PX 1.99208 38 2PY 1.99111 39 2PZ 1.99023 40 3S 1.46429 41 3PX 1.27976 42 3PY 1.20316 43 3PZ 1.11313 44 4S 0.53718 45 4PX 0.60150 46 4PY 0.51564 47 4PZ 0.40978 48 5XX -0.01902 49 5YY -0.01324 50 5ZZ -0.00524 51 5XY 0.00278 52 5XZ 0.00453 53 5YZ 0.00974 54 6 H 1S 0.52453 55 2S 0.27243 56 7 H 1S 0.52361 57 2S 0.26066 58 8 Cl 1S 1.99865 59 2S 1.98789 60 2PX 1.99208 61 2PY 1.99111 62 2PZ 1.99023 63 3S 1.46429 64 3PX 1.27976 65 3PY 1.20316 66 3PZ 1.11313 67 4S 0.53718 68 4PX 0.60150 69 4PY 0.51564 70 4PZ 0.40978 71 5XX -0.01902 72 5YY -0.01324 73 5ZZ -0.00524 74 5XY 0.00278 75 5XZ 0.00453 76 5YZ 0.00974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204504 0.315289 0.356376 0.370590 0.239083 -0.031185 2 C 0.315289 5.204504 -0.031185 -0.037941 -0.061884 0.356376 3 H 0.356376 -0.031185 0.546090 -0.030775 -0.045209 -0.001397 4 H 0.370590 -0.037941 -0.030775 0.524207 -0.044949 -0.001764 5 Cl 0.239083 -0.061884 -0.045209 -0.044949 16.969141 0.004816 6 H -0.031185 0.356376 -0.001397 -0.001764 0.004816 0.546090 7 H -0.037941 0.370590 -0.001764 0.004903 -0.000001 -0.030775 8 Cl -0.061884 0.239083 0.004816 -0.000001 0.002950 -0.045209 7 8 1 C -0.037941 -0.061884 2 C 0.370590 0.239083 3 H -0.001764 0.004816 4 H 0.004903 -0.000001 5 Cl -0.000001 0.002950 6 H -0.030775 -0.045209 7 H 0.524207 -0.044949 8 Cl -0.044949 16.969141 Mulliken atomic charges: 1 1 C -0.354832 2 C -0.354832 3 H 0.203048 4 H 0.215731 5 Cl -0.063946 6 H 0.203048 7 H 0.215731 8 Cl -0.063946 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063946 2 C 0.063946 3 H 0.000000 4 H 0.000000 5 Cl -0.063946 6 H 0.000000 7 H 0.000000 8 Cl -0.063946 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.341633 2 C 0.341633 3 H -0.029639 4 H -0.010300 5 Cl -0.301694 6 H -0.029639 7 H -0.010300 8 Cl -0.301694 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.301694 2 C 0.301694 3 H 0.000000 4 H 0.000000 5 Cl -0.301694 6 H 0.000000 7 H 0.000000 8 Cl -0.301694 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.0746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.9321 Tot= 2.9321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2982 YY= -42.3896 ZZ= -35.1906 XY= -1.2772 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9946 YY= -4.0968 ZZ= 3.1022 XY= -1.2772 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2696 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1959 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2563 XYZ= -1.6712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.7711 YYYY= -551.8642 ZZZZ= -145.2082 XXXY= -31.7798 XXXZ= 0.0000 YYYX= -26.4732 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.8479 XXZZ= -37.8660 YYZZ= -104.0855 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.3448 N-N= 2.000627606448D+02 E-N=-2.769306252246D+03 KE= 9.954079419659D+02 Symmetry A KE= 4.987598302418D+02 Symmetry B KE= 4.966481117241D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54205 136.90699 2 (B)--O -101.54205 136.90716 3 (A)--O -10.26774 15.88304 4 (B)--O -10.26750 15.88862 5 (B)--O -9.45855 21.54749 6 (A)--O -9.45853 21.54809 7 (B)--O -7.22271 20.53441 8 (A)--O -7.22270 20.53647 9 (B)--O -7.21262 20.55330 10 (A)--O -7.21261 20.55480 11 (B)--O -7.21241 20.55321 12 (A)--O -7.21239 20.55632 13 (A)--O -0.88581 2.12768 14 (B)--O -0.83925 2.80449 15 (A)--O -0.73685 2.35343 16 (B)--O -0.62886 1.73643 17 (B)--O -0.49734 1.16011 18 (A)--O -0.48716 1.23939 19 (A)--O -0.44537 1.46728 20 (A)--O -0.40709 1.74634 21 (B)--O -0.39928 1.92798 22 (B)--O -0.31329 2.35219 23 (A)--O -0.30835 2.19002 24 (A)--O -0.30166 2.27007 25 (B)--O -0.29893 2.35866 26 (A)--V 0.00614 2.16058 27 (B)--V 0.02838 2.22505 28 (A)--V 0.08270 1.03835 29 (B)--V 0.11862 1.00391 30 (B)--V 0.13936 0.96718 31 (A)--V 0.14428 1.00896 32 (B)--V 0.18254 1.55694 33 (A)--V 0.35673 2.12696 34 (B)--V 0.39777 2.41420 35 (A)--V 0.41927 2.58529 36 (B)--V 0.43898 2.53249 37 (A)--V 0.44253 2.48921 38 (B)--V 0.45709 2.60451 39 (A)--V 0.46245 2.47074 40 (A)--V 0.49676 1.99870 41 (B)--V 0.52687 2.48404 42 (B)--V 0.53685 2.12371 43 (A)--V 0.58547 2.14974 44 (A)--V 0.59662 2.08953 45 (B)--V 0.62107 2.38184 46 (B)--V 0.68016 2.65542 47 (A)--V 0.81667 2.57346 48 (B)--V 0.81910 2.54145 49 (A)--V 0.84865 2.69136 50 (B)--V 0.84981 2.60065 51 (A)--V 0.87146 2.60930 52 (B)--V 0.88797 2.62841 53 (A)--V 0.89451 2.62250 54 (B)--V 0.90803 2.63958 55 (B)--V 0.91766 2.60500 56 (A)--V 0.95353 2.50159 57 (A)--V 0.99112 2.70995 58 (B)--V 1.03867 2.61196 59 (B)--V 1.07366 3.11048 60 (A)--V 1.11155 2.64799 61 (A)--V 1.22404 2.46698 62 (B)--V 1.48225 2.56622 63 (A)--V 1.52946 2.81638 64 (B)--V 1.56504 2.85177 65 (A)--V 1.87573 3.41410 66 (B)--V 1.93518 3.32802 67 (A)--V 1.94303 3.24638 68 (A)--V 2.17012 3.81754 69 (B)--V 2.18814 3.70517 70 (A)--V 2.27103 3.70208 71 (B)--V 2.27561 3.71544 72 (B)--V 2.54610 4.27283 73 (A)--V 4.03680 11.01128 74 (B)--V 4.22013 13.48827 75 (A)--V 4.29171 14.15215 76 (B)--V 4.35822 11.67709 Total kinetic energy from orbitals= 9.954079419659D+02 Exact polarizability: 31.606 4.191 45.685 0.000 0.000 42.610 Approx polarizability: 44.561 7.004 57.767 0.000 0.000 62.826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049795 0.000001772 -0.000079103 2 6 0.000044859 0.000021679 0.000079105 3 1 -0.000018948 -0.000010542 0.000033215 4 1 -0.000030056 -0.000016996 0.000036211 5 17 0.000003656 0.000007820 -0.000013906 6 1 -0.000021676 0.000000477 -0.000033216 7 1 -0.000034513 0.000000999 -0.000036213 8 17 0.000006883 -0.000005209 0.000013906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079105 RMS 0.000033021 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000050( 1) 0.000002( 9) -0.000079( 17) 2 C 0.000045( 2) 0.000022( 10) 0.000079( 18) 3 H -0.000019( 3) -0.000011( 11) 0.000033( 19) 4 H -0.000030( 4) -0.000017( 12) 0.000036( 20) 5 Cl 0.000004( 5) 0.000008( 13) -0.000014( 21) 6 H -0.000022( 6) 0.000000( 14) -0.000033( 22) 7 H -0.000035( 7) 0.000001( 15) -0.000036( 23) 8 Cl 0.000007( 8) -0.000005( 16) 0.000014( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000079105 RMS 0.000033021 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. 76 basis functions, 176 primitive gaussians, 76 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.0627606448 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 200.0627606448 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. Keep R1 integrals in memory in canonical form, NReq= 5038719. SCF Done: E(RB+HF-LYP) = -999.016358289 A.U. after 8 cycles Convg = 0.7041D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 76 NOA= 25 NOB= 25 NVA= 51 NVB= 51 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. Store integrals in memory, NReq= 4712622. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 39.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54245-101.54167 -10.26820 -10.26705 -9.45896 Alpha occ. eigenvalues -- -9.45814 -7.22310 -7.22233 -7.21304 -7.21283 Alpha occ. eigenvalues -- -7.21219 -7.21198 -0.88582 -0.83926 -0.73686 Alpha occ. eigenvalues -- -0.62887 -0.49736 -0.48716 -0.44538 -0.40709 Alpha occ. eigenvalues -- -0.39928 -0.31331 -0.30837 -0.30165 -0.29891 Alpha virt. eigenvalues -- 0.00612 0.02837 0.08263 0.11826 0.13936 Alpha virt. eigenvalues -- 0.14470 0.18254 0.35669 0.39769 0.41927 Alpha virt. eigenvalues -- 0.43894 0.44257 0.45712 0.46251 0.49676 Alpha virt. eigenvalues -- 0.52687 0.53684 0.58547 0.59662 0.62108 Alpha virt. eigenvalues -- 0.68016 0.81654 0.81918 0.84783 0.85061 Alpha virt. eigenvalues -- 0.87145 0.88799 0.89452 0.90803 0.91767 Alpha virt. eigenvalues -- 0.95353 0.99113 1.03867 1.07366 1.11154 Alpha virt. eigenvalues -- 1.22404 1.48225 1.52945 1.56504 1.87572 Alpha virt. eigenvalues -- 1.93517 1.94303 2.17012 2.18814 2.27099 Alpha virt. eigenvalues -- 2.27565 2.54609 4.03679 4.22013 4.29171 Alpha virt. eigenvalues -- 4.35822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204529 0.315270 0.356010 0.371948 0.237926 -0.031049 2 C 0.315270 5.204708 -0.031323 -0.037319 -0.061939 0.356744 3 H 0.356010 -0.031323 0.547956 -0.030055 -0.045483 -0.001398 4 H 0.371948 -0.037319 -0.030055 0.512354 -0.044266 -0.001791 5 Cl 0.237926 -0.061939 -0.045483 -0.044266 16.973793 0.004829 6 H -0.031049 0.356744 -0.001398 -0.001791 0.004829 0.544223 7 H -0.038572 0.369035 -0.001737 0.004903 0.000098 -0.031502 8 Cl -0.061831 0.240212 0.004803 -0.000097 0.002949 -0.044936 7 8 1 C -0.038572 -0.061831 2 C 0.369035 0.240212 3 H -0.001737 0.004803 4 H 0.004903 -0.000097 5 Cl 0.000098 0.002949 6 H -0.031502 -0.044936 7 H 0.536351 -0.045637 8 Cl -0.045637 16.964505 Mulliken atomic charges: 1 1 C -0.354231 2 C -0.355387 3 H 0.201227 4 H 0.224322 5 Cl -0.067906 6 H 0.204880 7 H 0.207063 8 Cl -0.059969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071319 2 C 0.056556 3 H 0.000000 4 H 0.000000 5 Cl -0.067906 6 H 0.000000 7 H 0.000000 8 Cl -0.059969 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.340589 2 C 0.342715 3 H -0.030666 4 H -0.002841 5 Cl -0.305688 6 H -0.028588 7 H -0.017840 8 Cl -0.297680 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.307082 2 C 0.296287 3 H 0.000000 4 H 0.000000 5 Cl -0.305688 6 H 0.000000 7 H 0.000000 8 Cl -0.297680 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.0751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1518 Y= -0.0201 Z= 2.9321 Tot= 2.9361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2991 YY= -42.3895 ZZ= -35.1906 XY= -1.2770 XZ= -0.0502 YZ= 0.0369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9939 YY= -4.0964 ZZ= 3.1025 XY= -1.2770 XZ= -0.0502 YZ= 0.0369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4014 YYY= -0.1913 ZZZ= 1.2696 XYY= -0.3015 XXY= 0.0020 XXZ= 0.1953 XZZ= -0.1579 YZZ= -0.0561 YYZ= 0.2561 XYZ= -1.6710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.7765 YYYY= -551.8637 ZZZZ= -145.2082 XXXY= -31.7786 XXXZ= -0.2007 YYYX= -26.4728 YYYZ= 0.1668 ZZZX= -0.1181 ZZZY= 0.0348 XXYY= -102.8488 XXZZ= -37.8670 YYZZ= -104.0854 XXYZ= 0.1142 YYXZ= 0.0335 ZZXY= -6.3446 N-N= 2.000627606448D+02 E-N=-2.769306032789D+03 KE= 9.954079037079D+02 Exact polarizability: 31.607 4.191 45.685 0.022 0.012 42.610 Approx polarizability: 44.564 7.004 57.767 0.032 0.039 62.826 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351795 -0.000135431 0.000351407 2 6 -0.000319349 -0.000289614 -0.000254986 3 1 -0.000115754 0.000034836 -0.000025032 4 1 0.000118181 0.000053643 -0.000087424 5 17 0.000354873 0.000077280 -0.000116905 6 1 -0.000155426 0.000089356 -0.000015968 7 1 0.000099864 0.000112720 0.000021931 8 17 0.000369406 0.000057210 0.000126978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369406 RMS 0.000195062 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 76 basis functions, 176 primitive gaussians, 76 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.0627606448 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 200.0627606448 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. Keep R1 integrals in memory in canonical form, NReq= 5038719. SCF Done: E(RB+HF-LYP) = -999.016383429 A.U. after 9 cycles Convg = 0.4889D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 76 NOA= 25 NOB= 25 NVA= 51 NVB= 51 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. Store integrals in memory, NReq= 4712622. 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54589-101.53823 -10.26964 -10.26560 -9.46242 Alpha occ. eigenvalues -- -9.45469 -7.22652 -7.21891 -7.21652 -7.21631 Alpha occ. eigenvalues -- -7.20872 -7.20851 -0.88603 -0.83909 -0.73686 Alpha occ. eigenvalues -- -0.62884 -0.49745 -0.48719 -0.44540 -0.40744 Alpha occ. eigenvalues -- -0.39879 -0.31445 -0.30980 -0.30051 -0.29747 Alpha virt. eigenvalues -- 0.00569 0.02879 0.08250 0.11855 0.13913 Alpha virt. eigenvalues -- 0.14477 0.18253 0.35655 0.39688 0.41958 Alpha virt. eigenvalues -- 0.43876 0.44257 0.45669 0.46326 0.49699 Alpha virt. eigenvalues -- 0.52702 0.53684 0.58549 0.59664 0.62112 Alpha virt. eigenvalues -- 0.68017 0.81558 0.82005 0.84771 0.85063 Alpha virt. eigenvalues -- 0.87136 0.88659 0.89592 0.90811 0.91775 Alpha virt. eigenvalues -- 0.95356 0.99106 1.03876 1.07372 1.11158 Alpha virt. eigenvalues -- 1.22405 1.48226 1.52945 1.56504 1.87572 Alpha virt. eigenvalues -- 1.93515 1.94306 2.17006 2.18819 2.27077 Alpha virt. eigenvalues -- 2.27591 2.54610 4.03676 4.22007 4.29169 Alpha virt. eigenvalues -- 4.35833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208898 0.315108 0.354941 0.370475 0.236444 -0.031428 2 C 0.315108 5.200811 -0.030920 -0.037324 -0.061501 0.357675 3 H 0.354941 -0.030920 0.552250 -0.030983 -0.045711 -0.001395 4 H 0.370475 -0.037324 -0.030983 0.524082 -0.045193 -0.001856 5 Cl 0.236444 -0.061501 -0.045711 -0.045193 16.981402 0.004805 6 H -0.031428 0.357675 -0.001395 -0.001856 0.004805 0.540057 7 H -0.038556 0.370677 -0.001672 0.004905 -0.000227 -0.030577 8 Cl -0.062274 0.241553 0.004830 0.000225 0.002962 -0.044705 7 8 1 C -0.038556 -0.062274 2 C 0.370677 0.241553 3 H -0.001672 0.004830 4 H 0.004905 0.000225 5 Cl -0.000227 0.002962 6 H -0.030577 -0.044705 7 H 0.524363 -0.044716 8 Cl -0.044716 16.957016 Mulliken atomic charges: 1 1 C -0.353608 2 C -0.356077 3 H 0.198660 4 H 0.215670 5 Cl -0.072981 6 H 0.207425 7 H 0.215802 8 Cl -0.054890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060722 2 C 0.067150 3 H 0.000000 4 H 0.000000 5 Cl -0.072981 6 H 0.000000 7 H 0.000000 8 Cl -0.054890 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.349529 2 C 0.333753 3 H -0.034624 4 H -0.010812 5 Cl -0.312707 6 H -0.024657 7 H -0.009759 8 Cl -0.290724 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.304093 2 C 0.299337 3 H 0.000000 4 H 0.000000 5 Cl -0.312707 6 H 0.000000 7 H 0.000000 8 Cl -0.290724 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.0753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0201 Y= -0.2194 Z= 2.9320 Tot= 2.9403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2984 YY= -42.3900 ZZ= -35.1910 XY= -1.2772 XZ= 0.0138 YZ= 0.0203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9948 YY= -4.0969 ZZ= 3.1021 XY= -1.2772 XZ= 0.0138 YZ= 0.0203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0293 YYY= -1.3952 ZZZ= 1.2688 XYY= -0.1185 XXY= -0.1576 XXZ= 0.1958 XZZ= -0.0397 YZZ= -0.3392 YYZ= 0.2562 XYZ= -1.6712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.7717 YYYY= -551.8703 ZZZZ= -145.2119 XXXY= -31.7799 XXXZ= 0.0288 YYYX= -26.4738 YYYZ= 0.4083 ZZZX= 0.0118 ZZZY= -0.1373 XXYY= -102.8486 XXZZ= -37.8665 YYZZ= -104.0876 XXYZ= 0.0277 YYXZ= 0.1252 ZZXY= -6.3451 N-N= 2.000627606448D+02 E-N=-2.769306012684D+03 KE= 9.954078996321D+02 Exact polarizability: 31.606 4.191 45.692 0.012 0.043 42.612 Approx polarizability: 44.562 7.004 57.780 0.048 0.113 62.830 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236751 -0.000742631 0.000934846 2 6 -0.000181874 -0.000877107 -0.000833800 3 1 0.000055587 0.000091567 -0.000051814 4 1 0.000049329 -0.000050618 -0.000193590 5 17 0.000138912 0.000742635 -0.000445469 6 1 0.000011639 0.000134477 0.000017028 7 1 0.000004101 0.000007950 0.000126356 8 17 0.000159055 0.000693727 0.000446443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934846 RMS 0.000435192 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 76 basis functions, 176 primitive gaussians, 76 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.0627606448 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 200.0627606613 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. Keep R1 integrals in memory in canonical form, NReq= 5038719. SCF Done: E(RB+HF-LYP) = -999.014198037 A.U. after 8 cycles Convg = 0.6850D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 76 NOA= 25 NOB= 25 NVA= 51 NVB= 51 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. Store integrals in memory, NReq= 4712622. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54190-101.54190 -10.26951 -10.26927 -9.45835 Alpha occ. eigenvalues -- -9.45833 -7.22257 -7.22256 -7.21238 -7.21238 Alpha occ. eigenvalues -- -7.21218 -7.21216 -0.88651 -0.83930 -0.73787 Alpha occ. eigenvalues -- -0.63051 -0.49904 -0.48903 -0.44665 -0.40779 Alpha occ. eigenvalues -- -0.40006 -0.31286 -0.30820 -0.30143 -0.29863 Alpha virt. eigenvalues -- 0.00569 0.02787 0.07847 0.11660 0.13476 Alpha virt. eigenvalues -- 0.14193 0.18080 0.35793 0.39848 0.42096 Alpha virt. eigenvalues -- 0.43962 0.44230 0.45789 0.46229 0.49654 Alpha virt. eigenvalues -- 0.52748 0.53446 0.58337 0.59507 0.62052 Alpha virt. eigenvalues -- 0.67902 0.81457 0.81755 0.84663 0.84896 Alpha virt. eigenvalues -- 0.87181 0.88796 0.89432 0.90632 0.91676 Alpha virt. eigenvalues -- 0.95263 0.98999 1.03839 1.07348 1.11113 Alpha virt. eigenvalues -- 1.22334 1.48042 1.52802 1.56348 1.87396 Alpha virt. eigenvalues -- 1.93341 1.94122 2.16837 2.18649 2.26923 Alpha virt. eigenvalues -- 2.27373 2.54428 4.03535 4.21982 4.29167 Alpha virt. eigenvalues -- 4.35704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208172 0.312625 0.354077 0.370289 0.241383 -0.031713 2 C 0.312625 5.208172 -0.031713 -0.038115 -0.061768 0.354077 3 H 0.354077 -0.031713 0.558654 -0.031739 -0.045727 -0.001336 4 H 0.370289 -0.038115 -0.031739 0.526047 -0.044794 -0.001788 5 Cl 0.241383 -0.061768 -0.045727 -0.044794 16.957969 0.004867 6 H -0.031713 0.354077 -0.001336 -0.001788 0.004867 0.558654 7 H -0.038115 0.370289 -0.001788 0.004946 0.000089 -0.031739 8 Cl -0.061768 0.241383 0.004867 0.000089 0.002800 -0.045727 7 8 1 C -0.038115 -0.061768 2 C 0.370289 0.241383 3 H -0.001788 0.004867 4 H 0.004946 0.000089 5 Cl 0.000089 0.002800 6 H -0.031739 -0.045727 7 H 0.526047 -0.044794 8 Cl -0.044794 16.957969 Mulliken atomic charges: 1 1 C -0.354950 2 C -0.354950 3 H 0.194705 4 H 0.215064 5 Cl -0.054820 6 H 0.194705 7 H 0.215064 8 Cl -0.054820 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.054820 2 C 0.054820 3 H 0.000000 4 H 0.000000 5 Cl -0.054820 6 H 0.000000 7 H 0.000000 8 Cl -0.054820 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.341359 2 C 0.341359 3 H -0.037950 4 H -0.011588 5 Cl -0.291821 6 H -0.037950 7 H -0.011588 8 Cl -0.291821 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.291821 2 C 0.291821 3 H 0.000000 4 H 0.000000 5 Cl -0.291821 6 H 0.000000 7 H 0.000000 8 Cl -0.291821 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.0779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.7272 Tot= 2.7272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2951 YY= -42.2593 ZZ= -35.3285 XY= -1.2315 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9992 YY= -3.9649 ZZ= 2.9658 XY= -1.2315 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5059 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0672 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2875 XYZ= -1.7194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.7905 YYYY= -550.6871 ZZZZ= -146.2816 XXXY= -31.6839 XXXZ= 0.0000 YYYX= -26.2362 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.7193 XXZZ= -37.9253 YYZZ= -104.0993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.2588 N-N= 2.000627606613D+02 E-N=-2.769280918162D+03 KE= 9.954071037398D+02 Exact polarizability: 31.628 4.204 45.729 0.000 0.000 42.744 Approx polarizability: 44.609 7.051 57.873 0.000 0.000 63.065 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275427 0.000684821 -0.000744318 2 6 -0.000275427 -0.000684821 -0.000744318 3 1 0.000023018 0.000001613 0.000184390 4 1 -0.000041268 -0.000147222 -0.000061591 5 17 -0.000175264 -0.000302733 0.000621520 6 1 -0.000023018 -0.000001613 0.000184390 7 1 0.000041268 0.000147222 -0.000061591 8 17 0.000175264 0.000302733 0.000621520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744318 RMS 0.000372962 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. 76 basis functions, 176 primitive gaussians, 76 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.0627606448 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 200.0627606283 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. Keep R1 integrals in memory in canonical form, NReq= 5038719. SCF Done: E(RB+HF-LYP) = -999.018557840 A.U. after 8 cycles Convg = 0.6749D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 76 NOA= 25 NOB= 25 NVA= 51 NVB= 51 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. Store integrals in memory, NReq= 4712622. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 39.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54222-101.54222 -10.26598 -10.26574 -9.45877 Alpha occ. eigenvalues -- -9.45876 -7.22287 -7.22286 -7.21287 -7.21286 Alpha occ. eigenvalues -- -7.21266 -7.21264 -0.88514 -0.83923 -0.73584 Alpha occ. eigenvalues -- -0.62723 -0.49566 -0.48532 -0.44413 -0.40640 Alpha occ. eigenvalues -- -0.39849 -0.31374 -0.30851 -0.30190 -0.29923 Alpha virt. eigenvalues -- 0.00656 0.02885 0.08688 0.12061 0.14397 Alpha virt. eigenvalues -- 0.14667 0.18428 0.35547 0.39693 0.41758 Alpha virt. eigenvalues -- 0.43841 0.44276 0.45630 0.46253 0.49708 Alpha virt. eigenvalues -- 0.52619 0.53931 0.58744 0.59829 0.62159 Alpha virt. eigenvalues -- 0.68133 0.81868 0.82055 0.85064 0.85069 Alpha virt. eigenvalues -- 0.87109 0.88801 0.89472 0.90949 0.91885 Alpha virt. eigenvalues -- 0.95443 0.99227 1.03893 1.07384 1.11196 Alpha virt. eigenvalues -- 1.22473 1.48408 1.53088 1.56660 1.87748 Alpha virt. eigenvalues -- 1.93694 1.94484 2.17188 2.18979 2.27283 Alpha virt. eigenvalues -- 2.27748 2.54791 4.03823 4.22042 4.29175 Alpha virt. eigenvalues -- 4.35941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201214 0.317884 0.358463 0.370886 0.236678 -0.030658 2 C 0.317884 5.201214 -0.030658 -0.037772 -0.062006 0.358463 3 H 0.358463 -0.030658 0.533826 -0.029828 -0.044697 -0.001453 4 H 0.370886 -0.037772 -0.029828 0.522382 -0.045106 -0.001740 5 Cl 0.236678 -0.062006 -0.044697 -0.045106 16.980403 0.004764 6 H -0.030658 0.358463 -0.001453 -0.001740 0.004764 0.533826 7 H -0.037772 0.370886 -0.001740 0.004861 -0.000091 -0.029828 8 Cl -0.062006 0.236678 0.004764 -0.000091 0.003099 -0.044697 7 8 1 C -0.037772 -0.062006 2 C 0.370886 0.236678 3 H -0.001740 0.004764 4 H 0.004861 -0.000091 5 Cl -0.000091 0.003099 6 H -0.029828 -0.044697 7 H 0.522382 -0.045106 8 Cl -0.045106 16.980403 Mulliken atomic charges: 1 1 C -0.354689 2 C -0.354689 3 H 0.211323 4 H 0.216409 5 Cl -0.073043 6 H 0.211323 7 H 0.216409 8 Cl -0.073043 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073043 2 C 0.073043 3 H 0.000000 4 H 0.000000 5 Cl -0.073043 6 H 0.000000 7 H 0.000000 8 Cl -0.073043 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.341980 2 C 0.341980 3 H -0.021414 4 H -0.008998 5 Cl -0.311568 6 H -0.021414 7 H -0.008998 8 Cl -0.311568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.311568 2 C 0.311568 3 H 0.000000 4 H 0.000000 5 Cl -0.311568 6 H 0.000000 7 H 0.000000 8 Cl -0.311568 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.0733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.1365 Tot= 3.1365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3014 YY= -42.5202 ZZ= -35.0551 XY= -1.3229 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9908 YY= -4.2280 ZZ= 3.2372 XY= -1.3229 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0278 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3244 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7984 XYZ= -1.6230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.7519 YYYY= -553.0436 ZZZZ= -144.1549 XXXY= -31.8759 XXXZ= 0.0000 YYYX= -26.7105 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.9769 XXZZ= -37.8083 YYZZ= -104.0791 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4316 N-N= 2.000627606283D+02 E-N=-2.769331002550D+03 KE= 9.954086862674D+02 Exact polarizability: 31.583 4.179 45.643 0.000 0.000 42.480 Approx polarizability: 44.514 6.958 57.666 0.000 0.000 62.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000331539 -0.000545750 0.000838455 2 6 0.000331539 0.000545750 0.000838455 3 1 0.000019706 -0.000049693 -0.000196879 4 1 0.000087309 0.000090977 -0.000003044 5 17 0.000153552 0.000325178 -0.000638532 6 1 -0.000019706 0.000049693 -0.000196879 7 1 -0.000087309 -0.000090977 -0.000003044 8 17 -0.000153552 -0.000325178 -0.000638532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838455 RMS 0.000376977 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.7866434359D-05 Isotropic polarizability= 39.97 Bohr**3. 1 2 3 1 0.316059D+02 2 0.419132D+01 0.456874D+02 3 0.000000D+00 0.000000D+00 0.426112D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.1486738754D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 3 D= 7.1501562984D-04 Max difference in off-diagonal hyperpolarizabilities= 9.5690405259D-03 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.119053D+02 2 0.649822D+01 0.226100D+02 3 0.000000D+00 0.000000D+00 0.697446D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.3459 0.0031 0.0034 0.0038 5.2156 17.2390 Low frequencies --- 113.4903 260.3833 409.6000 Diagonal vibrational polarizability: 0.5344553 4.3264602 4.8044741 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000003 91.9004397 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 B Frequencies -- 113.4900 260.3829 409.5997 Red. masses -- 7.9834 2.4516 3.1029 Frc consts -- 0.0606 0.0979 0.3067 IR Inten -- 1.0384 1.0093 9.4120 Raman Activ -- 1.8035 1.1394 2.3448 Depolar (P) -- 0.7455 0.3673 0.7500 Depolar (U) -- 0.8542 0.5372 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.20 0.16 0.08 0.06 -0.07 0.21 0.14 2 6 0.09 0.03 -0.20 -0.16 -0.08 0.06 -0.07 0.21 -0.14 3 1 -0.35 -0.11 -0.08 0.48 -0.01 0.01 0.26 0.09 0.11 4 1 -0.07 -0.16 -0.43 0.13 0.32 0.33 -0.09 0.42 0.39 5 17 0.07 0.27 0.08 -0.03 0.09 -0.03 0.02 -0.09 0.04 6 1 0.35 0.11 -0.08 -0.48 0.01 0.01 0.26 0.09 -0.11 7 1 0.07 0.16 -0.43 -0.13 -0.32 0.33 -0.09 0.42 -0.39 8 17 -0.07 -0.27 0.08 0.03 -0.09 -0.03 0.02 -0.09 -0.04 4 5 6 A B B Frequencies -- 655.5322 680.1605 904.6934 Red. masses -- 5.1759 3.6335 1.7147 Frc consts -- 1.3105 0.9904 0.8269 IR Inten -- 21.8669 30.7253 19.8028 Raman Activ -- 13.8970 10.6248 1.6731 Depolar (P) -- 0.1019 0.7500 0.7500 Depolar (U) -- 0.1849 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.32 0.15 0.17 -0.16 -0.03 -0.03 -0.17 2 6 0.14 0.00 0.32 0.15 0.17 0.16 -0.03 -0.03 0.17 3 1 -0.41 0.30 0.24 -0.31 0.31 -0.08 0.44 0.00 -0.33 4 1 -0.11 -0.17 -0.01 0.17 -0.20 -0.37 -0.06 0.31 0.26 5 17 0.05 0.08 -0.12 -0.05 -0.06 0.08 0.00 0.00 0.02 6 1 0.41 -0.30 0.24 -0.31 0.31 0.08 0.44 0.00 0.33 7 1 0.11 0.17 -0.01 0.17 -0.20 0.37 -0.06 0.31 -0.26 8 17 -0.05 -0.08 -0.12 -0.05 -0.06 -0.08 0.00 0.00 -0.02 7 8 9 A A B Frequencies -- 961.3112 1055.4225 1179.3594 Red. masses -- 1.7487 2.3958 1.0360 Frc consts -- 0.9521 1.5724 0.8490 IR Inten -- 13.4903 0.6371 1.1365 Raman Activ -- 6.6736 3.9366 7.3731 Depolar (P) -- 0.4333 0.7468 0.7500 Depolar (U) -- 0.6046 0.8550 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.16 0.00 0.17 -0.17 0.05 0.03 -0.01 -0.01 2 6 0.08 0.16 0.00 -0.17 0.17 0.05 0.03 -0.01 0.01 3 1 0.38 -0.24 -0.10 -0.18 -0.36 0.26 -0.01 -0.32 0.19 4 1 -0.11 -0.14 0.47 0.21 -0.23 -0.33 0.05 0.49 -0.35 5 17 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 6 1 -0.38 0.24 -0.10 0.18 0.36 0.26 -0.01 -0.32 -0.19 7 1 0.11 0.14 0.47 -0.21 0.23 -0.33 0.05 0.49 0.35 8 17 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 10 11 12 A B A Frequencies -- 1246.4726 1342.2210 1364.7999 Red. masses -- 1.1467 1.2120 1.2478 Frc consts -- 1.0497 1.2865 1.3694 IR Inten -- 1.2577 49.3680 25.3948 Raman Activ -- 19.9197 0.4997 6.2193 Depolar (P) -- 0.7312 0.7500 0.7406 Depolar (U) -- 0.8447 0.8571 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.00 0.01 -0.06 0.07 -0.03 -0.10 0.03 2 6 -0.06 0.05 0.00 0.01 -0.06 -0.07 0.03 0.10 0.03 3 1 0.03 0.55 -0.34 0.00 0.53 -0.27 0.09 0.14 -0.15 4 1 0.06 -0.27 0.03 0.02 0.27 -0.24 -0.02 0.59 -0.30 5 17 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 6 1 -0.03 -0.55 -0.34 0.00 0.53 0.27 -0.09 -0.14 -0.15 7 1 -0.06 0.27 0.03 0.02 0.27 0.24 0.02 -0.59 -0.30 8 17 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 13 14 15 B A B Frequencies -- 1495.4593 1499.5520 3095.3389 Red. masses -- 1.0820 1.0991 1.0601 Frc consts -- 1.4257 1.4562 5.9843 IR Inten -- 10.5728 0.1732 3.0682 Raman Activ -- 19.4338 6.1103 49.0596 Depolar (P) -- 0.7500 0.6735 0.7500 Depolar (U) -- 0.8571 0.8049 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.04 0.04 0.04 0.01 -0.02 -0.04 2 6 -0.04 0.03 -0.03 0.04 -0.04 0.04 0.01 -0.02 0.04 3 1 0.49 -0.09 -0.09 0.48 -0.09 -0.07 0.18 0.30 0.52 4 1 0.01 -0.27 -0.42 0.01 -0.26 -0.43 -0.33 -0.01 -0.04 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.49 -0.09 0.09 -0.48 0.09 -0.07 0.18 0.30 -0.52 7 1 0.01 -0.27 0.42 -0.01 0.26 -0.43 -0.33 -0.01 0.04 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A B Frequencies -- 3104.0438 3160.6356 3173.6317 Red. masses -- 1.0604 1.1085 1.1064 Frc consts -- 6.0195 6.5244 6.5657 IR Inten -- 22.9494 0.6672 6.5377 Raman Activ -- 190.1190 107.4580 21.9551 Depolar (P) -- 0.0228 0.7422 0.7500 Depolar (U) -- 0.0446 0.8520 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 -0.06 -0.02 -0.03 0.06 0.01 0.03 2 6 -0.02 0.02 -0.04 0.06 0.02 -0.03 0.06 0.01 -0.03 3 1 0.16 0.28 0.48 0.10 0.19 0.33 -0.08 -0.16 -0.27 4 1 -0.40 -0.01 -0.04 0.58 0.01 0.04 -0.62 -0.01 -0.05 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.16 -0.28 0.48 -0.10 -0.19 0.33 -0.08 -0.16 0.27 7 1 0.40 0.01 -0.04 -0.58 -0.01 0.04 -0.62 -0.01 0.05 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 1 and mass 1.00783 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 97.96901 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 181.00230 837.85355 959.61643 X 0.13411 0.00000 0.99097 Y 0.99097 0.00000 -0.13411 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.47852 0.10338 0.09026 Rotational constants (GHZ): 9.97082 2.15401 1.88069 Zero-point vibrational energy 153732.7 (Joules/Mol) 36.74301 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 163.29 374.63 589.32 943.16 978.60 (Kelvin) 1301.65 1383.11 1518.52 1696.83 1793.39 1931.15 1963.64 2151.63 2157.52 4453.50 4466.02 4547.44 4566.14 Zero-point correction= 0.058554 (Hartree/Particle) Thermal correction to Energy= 0.063306 Thermal correction to Enthalpy= 0.064250 Thermal correction to Gibbs Free Energy= 0.030176 Sum of electronic and zero-point Energies= -998.957748 Sum of electronic and thermal Energies= -998.952996 Sum of electronic and thermal Enthalpies= -998.952052 Sum of electronic and thermal Free Energies= -998.986126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.725 14.909 71.715 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.657 Rotational 0.889 2.981 25.101 Vibrational 37.948 8.947 6.957 Vibration 1 0.607 1.938 3.208 Vibration 2 0.668 1.745 1.659 Vibration 3 0.774 1.449 0.928 Q Log10(Q) Ln(Q) Total Bot 0.131854D-13 -13.879905 -31.959663 Total V=0 0.112947D+14 13.052874 30.055353 Vib (Bot) 0.506658D-26 -26.295285 -60.547131 Vib (Bot) 1 0.180331D+01 0.256070 0.589624 Vib (Bot) 2 0.745806D+00 -0.127374 -0.293290 Vib (Bot) 3 0.432069D+00 -0.364447 -0.839171 Vib (V=0) 0.434005D+01 0.637494 1.467885 Vib (V=0) 1 0.237134D+01 0.374994 0.863456 Vib (V=0) 2 0.139790D+01 0.145477 0.334972 Vib (V=0) 3 0.116082D+01 0.064765 0.149127 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381143D+08 7.581088 17.456101 Rotational 0.682797D+05 4.834291 11.131367 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049795 0.000001772 -0.000079103 2 6 0.000044859 0.000021679 0.000079105 3 1 -0.000018948 -0.000010542 0.000033215 4 1 -0.000030056 -0.000016996 0.000036211 5 17 0.000003656 0.000007820 -0.000013906 6 1 -0.000021676 0.000000477 -0.000033216 7 1 -0.000034513 0.000000999 -0.000036213 8 17 0.000006883 -0.000005209 0.000013906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079105 RMS 0.000033021 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000050( 1) 0.000002( 9) -0.000079( 17) 2 C 0.000045( 2) 0.000022( 10) 0.000079( 18) 3 H -0.000019( 3) -0.000011( 11) 0.000033( 19) 4 H -0.000030( 4) -0.000017( 12) 0.000036( 20) 5 Cl 0.000004( 5) 0.000008( 13) -0.000014( 21) 6 H -0.000022( 6) 0.000000( 14) -0.000033( 22) 7 H -0.000035( 7) 0.000001( 15) -0.000036( 23) 8 Cl 0.000007( 8) -0.000005( 16) 0.000014( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000079105 RMS 0.000033021 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 --- 0.00359 0.02198 0.02280 0.05648 0.06205 Eigenvalues --- 0.06812 0.07645 0.09720 0.12461 0.13906 Eigenvalues --- 0.15004 0.22159 0.33695 0.48476 0.63518 Eigenvalues --- 0.77493 0.79955 0.90750 Angle between quadratic step and forces= 75.44 degrees. Linear search not attempted -- first point. TrRot= 0.000320 0.000086 -0.000035 -0.000002 -0.000025 -0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.65513 0.00005 0.00000 -0.00037 -0.00001 1.65512 Y1 0.35108 0.00000 0.00000 0.00009 0.00017 0.35125 Z1 -1.43143 -0.00008 0.00000 -0.00009 -0.00008 -1.43151 X2 1.62753 0.00004 0.00000 -0.00029 0.00000 1.62753 Y2 0.46219 0.00002 0.00000 -0.00025 -0.00017 0.46202 Z2 1.43152 0.00008 0.00000 0.00009 0.00009 1.43161 X3 3.56607 -0.00002 0.00000 -0.00017 0.00020 3.56627 Y3 -0.10849 -0.00001 0.00000 0.00094 0.00101 -0.10747 Z3 -2.06996 0.00003 0.00000 0.00018 0.00023 -2.06972 X4 1.07320 -0.00003 0.00000 -0.00166 -0.00127 1.07193 Y4 2.14635 -0.00002 0.00000 -0.00008 0.00000 2.14634 Z4 -2.26146 0.00004 0.00000 0.00063 0.00062 -2.26084 X5 -0.40630 0.00000 0.00000 0.00075 0.00113 -0.40517 Y5 -2.06285 0.00001 0.00000 -0.00062 -0.00053 -2.06338 Z5 -2.69344 -0.00001 0.00000 -0.00055 -0.00060 -2.69404 X6 3.10287 -0.00002 0.00000 0.00029 0.00056 3.10343 Y6 1.76071 0.00000 0.00000 -0.00091 -0.00084 1.75987 Z6 2.07012 -0.00003 0.00000 -0.00018 -0.00014 2.06999 X7 1.95097 -0.00003 0.00000 -0.00150 -0.00125 1.94973 Y7 -1.39711 0.00000 0.00000 -0.00070 -0.00062 -1.39773 Z7 2.26154 -0.00004 0.00000 -0.00063 -0.00061 2.26092 X8 -1.32247 0.00001 0.00000 0.00038 0.00064 -1.32183 Y8 1.63455 -0.00001 0.00000 0.00090 0.00099 1.63554 Z8 2.69340 0.00001 0.00000 0.00055 0.00049 2.69388 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-6.697916D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4Cl2|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,2-Dichloroethane (ClCH2CH2Cl)| |0,1|C,0.8758565205,0.1857856239,-0.7574814343|C,0.8612517008,0.244581 5624,0.757525203|H,1.8870821017,-0.0574095894,-1.0953733707|H,0.567911 8055,1.1357969965,-1.196713903|Cl,-0.215005247,-1.0916157042,-1.425307 61|H,1.6419685738,0.9317290999,1.0954622895|H,1.0324098941,-0.73931856 26,1.1967542251|Cl,-0.6998192953,0.8649686482,1.4252845599||Version=x8 6-Win32-G03RevB.04|State=1-A|HF=-999.0163019|RMSD=4.190e-009|RMSF=3.30 2e-005|Dipole=1.1197425,0.2774153,0.0000282|DipoleDeriv=0.2652838,0.33 46325,0.3030468,0.2736243,0.463954,0.2470435,0.1778442,0.2177822,0.295 6604,0.559731,-0.2840885,-0.3833178,-0.2230802,0.1695351,0.0769829,-0. 258935,0.109553,0.2956321,-0.0926397,-0.039833,-0.0006562,-0.023208,0. 0196077,-0.0614411,0.0294584,-0.0694834,-0.0158851,0.0387648,-0.036150 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00000521,-0.00001391|||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 9 minutes 47.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 14:43:42 2010.