Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3816. 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; -------------------- Bromomethane (CH3Br) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.71901 -1.26437 0.50578 H 0.70512 -1.24061 1.5938 H 1.73856 -1.24072 0.12542 H 0.17754 -2.12834 0.12499 Br -0.19815 0.34845 -0.1394 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 0.719008 -1.264369 0.505775 2 1 0 0.705124 -1.240612 1.593796 3 1 0 1.738561 -1.240722 0.125420 4 1 0 0.177544 -2.128345 0.124994 5 35 0 -0.198151 0.348454 -0.139396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088369 0.000000 3 H 1.088447 1.795583 0.000000 4 H 1.088407 1.795491 1.795730 0.000000 5 Br 1.964338 2.518927 2.519218 2.519044 0.000000 Stoichiometry CH3Br Framework group C1[X(CH3Br)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539938 0.000010 -0.000016 2 1 0 1.871310 -0.200658 1.017074 3 1 0 1.871626 0.981159 -0.334749 4 1 0 1.871429 -0.780645 -0.682162 5 35 0 -0.424400 0.000002 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 155.5292912 9.3669631 9.3668754 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.910061781727 0.000017997230 -0.000029903966 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.910061781727 0.000017997230 -0.000029903966 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.910061781727 0.000017997230 -0.000029903966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.910061781727 0.000017997230 -0.000029903966 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.536263390952 -0.379188719466 1.921991152214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.536263390952 -0.379188719466 1.921991152214 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.536860737746 1.854121808763 -0.632584329848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.536860737746 1.854121808763 -0.632584329848 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 3.536487345160 -1.475204630321 -1.289099647889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 3.536487345160 -1.475204630321 -1.289099647889 0.1612777588D+00 0.1000000000D+01 Atom Br5 Shell 11 S 8 bf 22 - 22 -0.801999490406 0.000004673076 -0.000003650019 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 Atom Br5 Shell 12 S 2 bf 23 - 23 -0.801999490406 0.000004673076 -0.000003650019 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br5 Shell 13 S 1 bf 24 - 24 -0.801999490406 0.000004673076 -0.000003650019 0.4771000000D+01 0.1000000000D+01 Atom Br5 Shell 14 S 1 bf 25 - 25 -0.801999490406 0.000004673076 -0.000003650019 0.2077000000D+01 0.1000000000D+01 Atom Br5 Shell 15 S 1 bf 26 - 26 -0.801999490406 0.000004673076 -0.000003650019 0.4211000000D+00 0.1000000000D+01 Atom Br5 Shell 16 S 1 bf 27 - 27 -0.801999490406 0.000004673076 -0.000003650019 0.1610000000D+00 0.1000000000D+01 Atom Br5 Shell 17 P 6 bf 28 - 30 -0.801999490406 0.000004673076 -0.000003650019 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 Atom Br5 Shell 18 P 3 bf 31 - 33 -0.801999490406 0.000004673076 -0.000003650019 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br5 Shell 19 P 1 bf 34 - 36 -0.801999490406 0.000004673076 -0.000003650019 0.4650000000D+00 0.1000000000D+01 Atom Br5 Shell 20 P 1 bf 37 - 39 -0.801999490406 0.000004673076 -0.000003650019 0.1427000000D+00 0.1000000000D+01 Atom Br5 Shell 21 D 5 bf 40 - 45 -0.801999490406 0.000004673076 -0.000003650019 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 Atom Br5 Shell 22 D 1 bf 46 - 51 -0.801999490406 0.000004673076 -0.000003650019 0.3380000000D+00 0.1000000000D+01 There are 51 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. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2652095686 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) 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) 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= 1448402. 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) = -2611.61665166 A.U. after 12 cycles Convg = 0.6239D-08 -V/T = 2.0062 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 51 NOA= 22 NOB= 22 NVA= 29 NVB= 29 **** Warning!!: The largest alpha MO coefficient is 0.19648908D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1310461. There are 18 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. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 83 with in-core refinement. Isotropic polarizability for W= 0.000000 26.61 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89632 -61.85918 -56.38012 -56.37628 -56.37628 Alpha occ. eigenvalues -- -10.24101 -8.57130 -6.52559 -6.51230 -6.51230 Alpha occ. eigenvalues -- -2.64117 -2.63743 -2.63743 -2.62683 -2.62683 Alpha occ. eigenvalues -- -0.79616 -0.66911 -0.44636 -0.44634 -0.38199 Alpha occ. eigenvalues -- -0.27220 -0.27220 Alpha virt. eigenvalues -- 0.00297 0.10398 0.14472 0.14472 0.28472 Alpha virt. eigenvalues -- 0.42953 0.42953 0.45264 0.48334 0.48336 Alpha virt. eigenvalues -- 0.51444 0.51445 0.53731 0.66904 0.66915 Alpha virt. eigenvalues -- 0.77930 0.87033 0.87033 0.96211 1.22534 Alpha virt. eigenvalues -- 1.55628 1.69517 1.69521 2.08714 2.21022 Alpha virt. eigenvalues -- 2.21035 4.12615 8.60187 72.53687 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -482.89632 -61.85918 -56.38012 -56.37628 -56.37628 1 1 C 1S 0.00000 -0.00001 -0.00017 0.00000 0.00000 2 2S 0.00001 0.00011 -0.00195 0.00000 0.00000 3 2PX 0.00032 0.00278 -0.00044 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00005 0.00004 5 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00005 6 3S -0.00005 -0.00041 0.00236 0.00000 0.00000 7 3PX -0.00056 -0.00487 0.00071 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00059 -0.00052 9 3PZ 0.00000 0.00000 0.00000 0.00052 -0.00059 10 4XX -0.00014 -0.00126 0.00194 0.00000 0.00000 11 4YY -0.00003 -0.00029 -0.00061 -0.00006 0.00002 12 4ZZ -0.00003 -0.00029 -0.00061 0.00006 -0.00002 13 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00002 0.00007 16 2 H 1S 0.00002 0.00015 0.00021 -0.00024 0.00018 17 2S 0.00037 0.00324 -0.00174 0.00042 -0.00032 18 3 H 1S 0.00002 0.00015 0.00021 0.00027 0.00012 19 2S 0.00037 0.00323 -0.00174 -0.00048 -0.00020 20 4 H 1S 0.00002 0.00015 0.00021 -0.00004 -0.00029 21 2S 0.00037 0.00324 -0.00174 0.00007 0.00052 22 5 Br 1S 0.99474 -0.42173 0.00034 0.00000 0.00000 23 2S 0.03179 1.16512 -0.00183 0.00000 0.00000 24 3S -0.04172 -0.27267 0.00243 0.00000 0.00000 25 4S -0.04189 -0.39536 0.00159 0.00000 0.00000 26 5S -0.02408 -0.21038 -0.00081 0.00000 0.00000 27 6S -0.01776 -0.15539 0.00855 0.00000 0.00000 28 7PX 0.00002 0.00108 0.97704 -0.00005 -0.00002 29 7PY 0.00000 0.00000 0.00005 0.72954 0.65005 30 7PZ 0.00000 0.00000 -0.00002 -0.65005 0.72954 31 8PX -0.00004 -0.00025 0.06143 0.00000 0.00000 32 8PY 0.00000 0.00000 0.00000 0.04564 0.04067 33 8PZ 0.00000 0.00000 0.00000 -0.04067 0.04564 34 9PX 0.00017 0.00144 -0.01890 0.00000 0.00000 35 9PY 0.00000 0.00000 0.00000 -0.01335 -0.01190 36 9PZ 0.00000 0.00000 0.00000 0.01190 -0.01335 37 10PX -0.00052 -0.00452 0.00893 0.00000 0.00000 38 10PY 0.00000 0.00000 0.00000 0.00579 0.00516 39 10PZ 0.00000 0.00000 0.00000 -0.00516 0.00579 40 11XX 0.03981 0.35395 -0.00229 0.00000 0.00000 41 11YY 0.03981 0.35382 -0.00235 0.00000 0.00000 42 11ZZ 0.03981 0.35382 -0.00235 0.00000 0.00000 43 11XY 0.00000 0.00000 0.00000 0.00001 0.00001 44 11XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 45 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 12XX 0.00992 0.08654 -0.00293 0.00000 0.00000 47 12YY 0.01001 0.08743 -0.00291 0.00001 0.00000 48 12ZZ 0.01001 0.08743 -0.00291 -0.00001 0.00000 49 12XY 0.00000 0.00000 0.00000 0.00019 0.00017 50 12XZ 0.00000 0.00000 0.00000 -0.00017 0.00019 51 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.24101 -8.57130 -6.52559 -6.51230 -6.51230 1 1 C 1S 0.99293 -0.00001 0.00009 0.00000 0.00000 2 2S 0.04959 -0.00016 0.00129 0.00000 0.00000 3 2PX -0.00051 -0.00398 0.00040 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00004 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00004 -0.00004 6 3S -0.01513 0.00005 -0.00153 0.00000 0.00000 7 3PX 0.00096 0.00726 -0.00065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00042 0.00035 9 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00042 10 4XX -0.00946 0.00206 -0.00126 0.00000 0.00000 11 4YY -0.00906 0.00036 0.00035 0.00003 -0.00001 12 4ZZ 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11ZZ 0.00000 0.00004 0.00000 0.00007 0.00000 43 11XY 0.00000 0.00000 0.00000 -0.00001 0.00000 44 11XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 12XX -0.00005 -0.00090 -0.00005 -0.00090 -0.00005 47 12YY -0.00001 0.00002 -0.00002 0.00017 -0.00002 48 12ZZ -0.00002 0.00019 -0.00001 0.00003 -0.00002 49 12XY 0.00001 0.00003 0.00027 0.00064 0.00017 50 12XZ 0.00029 0.00069 0.00003 0.00007 0.00013 51 12YZ 0.00000 0.00000 0.00000 0.00001 0.00001 21 22 23 24 25 21 2S 0.11646 22 5 Br 1S 0.00000 2.39693 23 2S 0.00004 -0.50302 4.72429 24 3S -0.00006 0.07105 -1.84588 1.96419 25 4S -0.00018 0.06054 -1.78034 2.60000 4.46236 26 5S -0.00061 0.00418 -0.10611 0.06576 0.04474 27 6S 0.00266 0.00154 -0.04055 0.02979 0.03158 28 7PX -0.00001 0.00000 0.00000 0.00000 0.00000 29 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 8PX 0.00026 0.00000 0.00000 0.00000 0.00000 32 8PY 0.00010 0.00000 0.00000 0.00000 0.00000 33 8PZ 0.00007 0.00000 0.00000 0.00000 0.00000 34 9PX -0.00483 0.00000 0.00000 0.00000 0.00000 35 9PY -0.00195 0.00000 0.00000 0.00000 0.00000 36 9PZ -0.00149 0.00000 0.00000 0.00000 0.00000 37 10PX -0.01161 0.00000 0.00000 0.00000 0.00000 38 10PY -0.00744 0.00000 0.00000 0.00000 0.00000 39 10PZ -0.00568 0.00000 0.00000 0.00000 0.00000 40 11XX 0.00014 -0.00954 0.57627 -0.70575 -1.20402 41 11YY 0.00006 -0.00954 0.57637 -0.70515 -1.20567 42 11ZZ 0.00006 -0.00954 0.57637 -0.70515 -1.20567 43 11XY -0.00001 0.00000 0.00000 0.00000 0.00000 44 11XZ -0.00001 0.00000 0.00000 0.00000 0.00000 45 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 12XX -0.00090 0.00000 0.00151 -0.00852 -0.04465 47 12YY 0.00011 0.00000 0.00148 -0.00821 -0.04262 48 12ZZ 0.00008 0.00000 0.00148 -0.00821 -0.04262 49 12XY 0.00040 0.00000 0.00000 0.00000 0.00000 50 12XZ 0.00031 0.00000 0.00000 0.00000 0.00000 51 12YZ 0.00002 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 5S 0.98358 27 6S 0.58379 0.57132 28 7PX 0.00000 0.00000 2.29748 29 7PY 0.00000 0.00000 0.00000 2.30645 30 7PZ 0.00000 0.00000 0.00000 0.00000 2.30645 31 8PX 0.00000 0.00000 -0.30226 0.00000 0.00000 32 8PY 0.00000 0.00000 0.00000 -0.31206 0.00000 33 8PZ 0.00000 0.00000 0.00000 0.00000 -0.31206 34 9PX 0.00000 0.00000 0.00072 0.00000 0.00000 35 9PY 0.00000 0.00000 0.00000 0.00215 0.00000 36 9PZ 0.00000 0.00000 0.00000 0.00000 0.00215 37 10PX 0.00000 0.00000 0.00051 0.00000 0.00000 38 10PY 0.00000 0.00000 0.00000 0.00093 0.00000 39 10PZ 0.00000 0.00000 0.00000 0.00000 0.00093 40 11XX -0.11337 -0.04188 0.00000 0.00000 0.00000 41 11YY -0.10452 -0.05669 0.00000 0.00000 0.00000 42 11ZZ -0.10452 -0.05669 0.00000 0.00000 0.00000 43 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 12XX -0.01443 -0.03851 0.00000 0.00000 0.00000 47 12YY -0.02882 -0.03132 0.00000 0.00000 0.00000 48 12ZZ -0.02882 -0.03132 0.00000 0.00000 0.00000 49 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 8PX 2.39905 32 8PY 0.00000 2.48172 33 8PZ 0.00000 0.00000 2.48172 34 9PX -0.07752 0.00000 0.00000 0.48091 35 9PY 0.00000 -0.13278 0.00000 0.00000 0.74475 36 9PZ 0.00000 0.00000 -0.13278 0.00000 0.00000 37 10PX -0.01994 0.00000 0.00000 0.19056 0.00000 38 10PY 0.00000 -0.04277 0.00000 0.00000 0.43398 39 10PZ 0.00000 0.00000 -0.04277 0.00000 0.00000 40 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 47 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 48 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 9PZ 0.74474 37 10PX 0.00000 0.17595 38 10PY 0.00000 0.00000 0.58178 39 10PZ 0.43399 0.00000 0.00000 0.58180 40 11XX 0.00000 0.00000 0.00000 0.00000 2.68304 41 11YY 0.00000 0.00000 0.00000 0.00000 -0.09699 42 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.09699 43 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 12XX 0.00000 0.00000 0.00000 0.00000 0.04534 47 12YY 0.00000 0.00000 0.00000 0.00000 0.01052 48 12ZZ 0.00000 0.00000 0.00000 0.00000 0.01052 49 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 11YY 2.68312 42 11ZZ -0.09708 2.68312 43 11XY 0.00000 0.00000 1.98247 44 11XZ 0.00000 0.00000 0.00000 1.98247 45 11YZ 0.00000 0.00000 0.00000 0.00000 1.98290 46 12XX 0.01147 0.01147 0.00000 0.00000 0.00000 47 12YY 0.04602 0.01128 0.00000 0.00000 0.00000 48 12ZZ 0.01128 0.04602 0.00000 0.00000 0.00000 49 12XY 0.00000 0.00000 0.00839 0.00000 0.00000 50 12XZ 0.00000 0.00000 0.00000 0.00839 0.00000 51 12YZ 0.00000 0.00000 0.00000 0.00000 0.00811 46 47 48 49 50 46 12XX 0.06777 47 12YY 0.01756 0.05360 48 12ZZ 0.01756 0.01742 0.05360 49 12XY 0.00000 0.00000 0.00000 0.00258 50 12XZ 0.00000 0.00000 0.00000 0.00000 0.00258 51 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 51 12YZ 0.00089 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.69085 3 2PX 0.53800 4 2PY 0.75973 5 2PZ 0.75976 6 3S 0.68124 7 3PX 0.29192 8 3PY 0.35831 9 3PZ 0.35830 10 4XX -0.00430 11 4YY 0.00848 12 4ZZ 0.00848 13 4XY 0.00609 14 4XZ 0.00609 15 4YZ 0.00702 16 2 H 1S 0.52475 17 2S 0.27592 18 3 H 1S 0.52472 19 2S 0.27596 20 4 H 1S 0.52474 21 2S 0.27594 22 5 Br 1S 2.00257 23 2S 2.18231 24 3S 0.74366 25 4S 1.67354 26 5S 1.18044 27 6S 0.84279 28 7PX 1.99658 29 7PY 1.99747 30 7PZ 1.99747 31 8PX 1.99105 32 8PY 1.99424 33 8PZ 1.99424 34 9PX 0.72972 35 9PY 1.04503 36 9PZ 1.04503 37 10PX 0.44314 38 10PY 0.94713 39 10PZ 0.94715 40 11XX 1.05425 41 11YY 1.05459 42 11ZZ 1.05459 43 11XY 1.99067 44 11XZ 1.99067 45 11YZ 1.99101 46 12XX 0.10922 47 12YY 0.04668 48 12ZZ 0.04668 49 12XY 0.01758 50 12XZ 0.01758 51 12YZ 0.00906 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091733 0.372750 0.372741 0.372750 0.251854 2 H 0.372750 0.522109 -0.028509 -0.028514 -0.037165 3 H 0.372741 -0.028509 0.522098 -0.028496 -0.037146 4 H 0.372750 -0.028514 -0.028496 0.522105 -0.037166 5 Br 0.251854 -0.037165 -0.037146 -0.037166 34.995755 Mulliken atomic charges: 1 1 C -0.461829 2 H 0.199328 3 H 0.199311 4 H 0.199321 5 Br -0.136132 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136132 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.136132 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.246593 2 H -0.009108 3 H -0.009067 4 H -0.008998 5 Br -0.219419 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219419 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.219419 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 176.3215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9365 Y= -0.0001 Z= 0.0002 Tot= 1.9365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5862 YY= -25.4979 ZZ= -25.4987 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6081 YY= -1.3037 ZZ= -1.3044 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7221 YYY= 0.4271 ZZZ= 0.6466 XYY= -2.4414 XXY= 0.0003 XXZ= 0.0001 XZZ= -2.4429 YZZ= -0.4271 YYZ= -0.6458 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.8851 YYYY= -34.3284 ZZZZ= -34.3275 XXXY= 0.0011 XXXZ= -0.0007 YYYX= 0.7892 YYYZ= 0.0003 ZZZX= 1.1943 ZZZY= 0.0000 XXYY= -30.6656 XXZZ= -30.6689 YYZZ= -11.4427 XXYZ= -0.0001 YYXZ= -1.1941 ZZXY= -0.7896 N-N= 8.826520956856D+01 E-N=-6.402747527431D+03 KE= 2.595569042234D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -482.89632 583.62226 2 (A)--O -61.85918 119.62137 3 (A)--O -56.38012 117.13229 4 (A)--O -56.37628 117.14887 5 (A)--O -56.37628 117.14887 6 (A)--O -10.24101 15.88373 7 (A)--O -8.57130 27.62600 8 (A)--O -6.52559 26.13224 9 (A)--O -6.51230 26.15097 10 (A)--O -6.51230 26.15097 11 (A)--O -2.64117 21.38596 12 (A)--O -2.63743 21.39709 13 (A)--O -2.63743 21.39709 14 (A)--O -2.62683 21.40474 15 (A)--O -2.62683 21.40474 16 (A)--O -0.79616 2.69121 17 (A)--O -0.66911 2.48621 18 (A)--O -0.44636 1.03736 19 (A)--O -0.44634 1.03741 20 (A)--O -0.38199 2.09910 21 (A)--O -0.27220 2.41304 22 (A)--O -0.27220 2.41301 23 (A)--V 0.00297 2.27055 24 (A)--V 0.10398 1.04900 25 (A)--V 0.14472 0.88546 26 (A)--V 0.14472 0.88544 27 (A)--V 0.28472 1.56118 28 (A)--V 0.42953 1.90268 29 (A)--V 0.42953 1.90266 30 (A)--V 0.45264 2.31666 31 (A)--V 0.48334 2.12303 32 (A)--V 0.48336 2.12334 33 (A)--V 0.51444 3.31790 34 (A)--V 0.51445 3.31757 35 (A)--V 0.53731 2.65494 36 (A)--V 0.66904 2.06890 37 (A)--V 0.66915 2.06899 38 (A)--V 0.77930 2.91919 39 (A)--V 0.87033 2.58473 40 (A)--V 0.87033 2.58474 41 (A)--V 0.96211 2.82211 42 (A)--V 1.22534 2.19561 43 (A)--V 1.55628 6.47815 44 (A)--V 1.69517 2.93663 45 (A)--V 1.69521 2.93668 46 (A)--V 2.08714 3.62384 47 (A)--V 2.21022 3.60248 48 (A)--V 2.21035 3.60266 49 (A)--V 4.12615 10.12645 50 (A)--V 8.60187 33.22110 51 (A)--V 72.53687 334.85377 Total kinetic energy from orbitals= 2.595569042234D+03 Exact polarizability: 36.012 0.000 21.916 -0.001 0.000 21.914 Approx polarizability: 53.567 0.001 31.168 -0.001 0.000 31.166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111476 -0.000172996 0.000057155 2 1 0.000000638 0.000004568 0.000006189 3 1 -0.000045524 0.000015108 0.000006256 4 1 -0.000009559 0.000001662 -0.000020235 5 35 -0.000057031 0.000151658 -0.000049365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172996 RMS 0.000071747 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000111( 1) -0.000173( 6) 0.000057( 11) 2 H 0.000001( 2) 0.000005( 7) 0.000006( 12) 3 H -0.000046( 3) 0.000015( 8) 0.000006( 13) 4 H -0.000010( 4) 0.000002( 9) -0.000020( 14) 5 Br -0.000057( 5) 0.000152( 10) -0.000049( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000172996 RMS 0.000071747 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. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2652095686 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 88.2652095686 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= 1448365. SCF Done: E(RB+HF-LYP) = -2611.61527619 A.U. after 8 cycles Convg = 0.4214D-08 -V/T = 2.0062 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 51 NOA= 22 NOB= 22 NVA= 29 NVB= 29 **** Warning!!: The largest alpha MO coefficient is 0.19648896D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1310087. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.89686 -61.85970 -56.38068 -56.37678 -56.37678 Alpha occ. eigenvalues -- -10.24445 -8.57181 -6.52621 -6.51274 -6.51274 Alpha occ. eigenvalues -- -2.64177 -2.63798 -2.63798 -2.62723 -2.62722 Alpha occ. eigenvalues -- -0.79784 -0.67170 -0.45021 -0.45019 -0.38343 Alpha occ. eigenvalues -- -0.27247 -0.27246 Alpha virt. eigenvalues -- 0.00138 0.09914 0.13977 0.13977 0.28480 Alpha virt. eigenvalues -- 0.42821 0.42821 0.45089 0.48331 0.48333 Alpha virt. eigenvalues -- 0.51471 0.51472 0.53498 0.66623 0.66635 Alpha virt. eigenvalues -- 0.77745 0.86579 0.86579 0.95806 1.22213 Alpha virt. eigenvalues -- 1.55633 1.69186 1.69190 2.08386 2.20649 Alpha virt. eigenvalues -- 2.20663 4.12256 8.60155 72.53670 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.092809 0.372173 0.372163 0.372172 0.254654 2 H 0.372173 0.528235 -0.029191 -0.029196 -0.037310 3 H 0.372163 -0.029191 0.528228 -0.029179 -0.037291 4 H 0.372172 -0.029196 -0.029179 0.528232 -0.037311 5 Br 0.254654 -0.037310 -0.037291 -0.037311 34.979130 Mulliken atomic charges: 1 1 C -0.463970 2 H 0.195290 3 H 0.195270 4 H 0.195282 5 Br -0.121872 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.121872 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.121872 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.242960 2 H -0.013284 3 H -0.013252 4 H -0.013180 5 Br -0.203245 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.203245 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.203245 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 176.4475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7635 Y= -0.0001 Z= 0.0002 Tot= 1.7635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7342 YY= -25.5087 ZZ= -25.5094 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5166 YY= -1.2579 ZZ= -1.2586 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5129 YYY= 0.4175 ZZZ= 0.6321 XYY= -2.5684 XXY= 0.0003 XXZ= 0.0002 XZZ= -2.5698 YZZ= -0.4175 YYZ= -0.6312 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.2418 YYYY= -34.3676 ZZZZ= -34.3667 XXXY= 0.0010 XXXZ= -0.0007 YYYX= 0.7691 YYYZ= 0.0003 ZZZX= 1.1639 ZZZY= 0.0000 XXYY= -30.8164 XXZZ= -30.8196 YYZZ= -11.4558 XXYZ= -0.0001 YYXZ= -1.1637 ZZXY= -0.7695 N-N= 8.826520956856D+01 E-N=-6.402695740139D+03 KE= 2.595568888905D+03 Exact polarizability: 36.027 0.001 21.940 0.000 0.000 21.939 Approx polarizability: 53.649 0.001 31.190 -0.001 0.000 31.188 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000937300 0.000013854 -0.000011008 2 1 0.000161429 -0.000013843 0.000084544 3 1 0.000131334 0.000039458 -0.000014323 4 1 0.000150303 -0.000063343 -0.000070054 5 35 0.000494233 0.000023873 0.000010842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937300 RMS 0.000283751 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. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2652095686 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 88.2652095686 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= 1448365. SCF Done: E(RB+HF-LYP) = -2611.61815571 A.U. after 8 cycles Convg = 0.4208D-08 -V/T = 2.0062 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 51 NOA= 22 NOB= 22 NVA= 29 NVB= 29 **** Warning!!: The largest alpha MO coefficient is 0.19648919D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1310087. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.89581 -61.85869 -56.37959 -56.37581 -56.37581 Alpha occ. eigenvalues -- -10.23758 -8.57082 -6.52498 -6.51189 -6.51189 Alpha occ. eigenvalues -- -2.64059 -2.63690 -2.63690 -2.62645 -2.62645 Alpha occ. eigenvalues -- -0.79453 -0.66651 -0.44254 -0.44252 -0.38058 Alpha occ. eigenvalues -- -0.27195 -0.27194 Alpha virt. eigenvalues -- 0.00454 0.10880 0.14966 0.14966 0.28463 Alpha virt. eigenvalues -- 0.43081 0.43082 0.45419 0.48336 0.48338 Alpha virt. eigenvalues -- 0.51417 0.51419 0.53987 0.67186 0.67197 Alpha virt. eigenvalues -- 0.78113 0.87486 0.87487 0.96617 1.22856 Alpha virt. eigenvalues -- 1.55621 1.69848 1.69852 2.09041 2.21393 Alpha virt. eigenvalues -- 2.21407 4.12973 8.60218 72.53702 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091075 0.373276 0.373267 0.373275 0.248840 2 H 0.373276 0.516068 -0.027840 -0.027845 -0.037022 3 H 0.373267 -0.027840 0.516054 -0.027828 -0.037002 4 H 0.373275 -0.027845 -0.027828 0.516062 -0.037022 5 Br 0.248840 -0.037022 -0.037002 -0.037022 35.012544 Mulliken atomic charges: 1 1 C -0.459733 2 H 0.203364 3 H 0.203350 4 H 0.203358 5 Br -0.150338 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.150338 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.150338 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.250114 2 H -0.004906 3 H -0.004867 4 H -0.004798 5 Br -0.235543 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.235543 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.235543 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 176.1968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1095 Y= -0.0001 Z= 0.0002 Tot= 2.1095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4395 YY= -25.4875 ZZ= -25.4882 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6989 YY= -1.3491 ZZ= -1.3498 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.9328 YYY= 0.4367 ZZZ= 0.6611 XYY= -2.3149 XXY= 0.0003 XXZ= 0.0001 XZZ= -2.3165 YZZ= -0.4367 YYZ= -0.6603 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.5413 YYYY= -34.2900 ZZZZ= -34.2892 XXXY= 0.0012 XXXZ= -0.0008 YYYX= 0.8091 YYYZ= 0.0003 ZZZX= 1.2244 ZZZY= 0.0000 XXYY= -30.5167 XXZZ= -30.5201 YYZZ= -11.4299 XXYZ= -0.0001 YYXZ= -1.2243 ZZXY= -0.8096 N-N= 8.826520956856D+01 E-N=-6.402798684657D+03 KE= 2.595569146120D+03 Exact polarizability: 35.995 0.001 21.889 0.000 0.000 21.888 Approx polarizability: 53.487 0.001 31.146 -0.001 0.000 31.144 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001396103 0.000013697 -0.000011113 2 1 -0.000156701 0.000014932 -0.000060965 3 1 -0.000186963 -0.000100904 0.000033628 4 1 -0.000167678 0.000048616 0.000027833 5 35 -0.000884761 0.000023659 0.000010618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396103 RMS 0.000435041 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. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2652095686 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 88.2652095686 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= 1448365. SCF Done: E(RB+HF-LYP) = -2611.61669085 A.U. after 8 cycles Convg = 0.3536D-08 -V/T = 2.0062 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 51 NOA= 22 NOB= 22 NVA= 29 NVB= 29 **** Warning!!: The largest alpha MO coefficient is 0.19648907D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1310087. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.89633 -61.85919 -56.38013 -56.37629 -56.37629 Alpha occ. eigenvalues -- -10.24102 -8.57131 -6.52559 -6.51231 -6.51231 Alpha occ. eigenvalues -- -2.64118 -2.63744 -2.63744 -2.62684 -2.62684 Alpha occ. eigenvalues -- -0.79617 -0.66912 -0.44677 -0.44594 -0.38200 Alpha occ. eigenvalues -- -0.27225 -0.27217 Alpha virt. eigenvalues -- 0.00296 0.10388 0.14334 0.14619 0.28470 Alpha virt. eigenvalues -- 0.42947 0.42959 0.45264 0.48313 0.48354 Alpha virt. eigenvalues -- 0.51429 0.51463 0.53731 0.66832 0.66986 Alpha virt. eigenvalues -- 0.77930 0.86928 0.87135 0.96213 1.22535 Alpha virt. eigenvalues -- 1.55627 1.69517 1.69521 2.08713 2.21011 Alpha virt. eigenvalues -- 2.21045 4.12614 8.60187 72.53686 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091825 0.373026 0.371336 0.373765 0.251851 2 H 0.373026 0.519986 -0.029112 -0.027762 -0.037042 3 H 0.371336 -0.029112 0.532564 -0.028648 -0.037756 4 H 0.373765 -0.027762 -0.028648 0.513914 -0.036683 5 Br 0.251851 -0.037042 -0.037756 -0.036683 34.995761 Mulliken atomic charges: 1 1 C -0.461802 2 H 0.200903 3 H 0.191615 4 H 0.205415 5 Br -0.136131 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136131 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.136131 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.246559 2 H -0.007770 3 H -0.015493 4 H -0.003892 5 Br -0.219404 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219404 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.219404 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 176.3220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9365 Y= -0.1054 Z= 0.0002 Tot= 1.9393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5864 YY= -25.5081 ZZ= -25.4890 XY= -0.0660 XZ= 0.0002 YZ= 0.0148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6081 YY= -1.3136 ZZ= -1.2945 XY= -0.0660 XZ= 0.0002 YZ= 0.0148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7227 YYY= 0.2296 ZZZ= 0.6468 XYY= -2.4632 XXY= -0.2210 XXZ= 0.0005 XZZ= -2.4218 YZZ= -0.4929 YYZ= -0.6456 XYZ= 0.0321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.8874 YYYY= -34.3746 ZZZZ= -34.2943 XXXY= -0.3712 XXXZ= 0.0002 YYYX= 0.6351 YYYZ= 0.0384 ZZZX= 1.1946 ZZZY= 0.0211 XXYY= -30.7139 XXZZ= -30.6223 YYZZ= -11.4374 XXYZ= 0.0710 YYXZ= -1.1938 ZZXY= -0.8408 N-N= 8.826520956856D+01 E-N=-6.402747271673D+03 KE= 2.595569007128D+03 Exact polarizability: 36.011 0.027 21.935 -0.001 -0.030 21.893 Approx polarizability: 53.567 0.020 31.195 -0.001 -0.040 31.140 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209839 -0.000104459 -0.000006888 2 1 -0.000021121 -0.000157786 -0.000034876 3 1 0.000070491 0.000010717 -0.000059709 4 1 -0.000090328 -0.000049464 0.000090855 5 35 -0.000168879 0.000300992 0.000010619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300992 RMS 0.000123366 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. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2652095686 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 88.2652095686 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= 1448365. SCF Done: E(RB+HF-LYP) = -2611.61669071 A.U. after 8 cycles Convg = 0.3537D-08 -V/T = 2.0062 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 51 NOA= 22 NOB= 22 NVA= 29 NVB= 29 **** Warning!!: The largest alpha MO coefficient is 0.19648907D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1310087. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.89633 -61.85919 -56.38013 -56.37629 -56.37629 Alpha occ. eigenvalues -- -10.24102 -8.57131 -6.52559 -6.51231 -6.51231 Alpha occ. eigenvalues -- -2.64118 -2.63744 -2.63744 -2.62684 -2.62684 Alpha occ. eigenvalues -- -0.79617 -0.66912 -0.44677 -0.44595 -0.38200 Alpha occ. eigenvalues -- -0.27224 -0.27217 Alpha virt. eigenvalues -- 0.00296 0.10388 0.14329 0.14624 0.28470 Alpha virt. eigenvalues -- 0.42947 0.42958 0.45264 0.48315 0.48353 Alpha virt. eigenvalues -- 0.51428 0.51464 0.53731 0.66839 0.66979 Alpha virt. eigenvalues -- 0.77930 0.86930 0.87133 0.96213 1.22535 Alpha virt. eigenvalues -- 1.55627 1.69516 1.69522 2.08713 2.21019 Alpha virt. eigenvalues -- 2.21038 4.12614 8.60187 72.53686 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091823 0.372482 0.373999 0.371646 0.251850 2 H 0.372482 0.524227 -0.027909 -0.029274 -0.037290 3 H 0.373999 -0.027909 0.511827 -0.028340 -0.036539 4 H 0.371646 -0.029274 -0.028340 0.530414 -0.037652 5 Br 0.251850 -0.037290 -0.036539 -0.037652 34.995763 Mulliken atomic charges: 1 1 C -0.461800 2 H 0.197765 3 H 0.206962 4 H 0.193205 5 Br -0.136131 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136131 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.136131 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.246560 2 H -0.010394 3 H -0.002661 4 H -0.014099 5 Br -0.219405 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219405 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.219405 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 176.3220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9365 Y= 0.1051 Z= 0.0002 Tot= 1.9393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5864 YY= -25.4886 ZZ= -25.5085 XY= 0.0659 XZ= 0.0002 YZ= -0.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6081 YY= -1.2941 ZZ= -1.3141 XY= 0.0659 XZ= 0.0002 YZ= -0.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7226 YYY= 0.6242 ZZZ= 0.6468 XYY= -2.4206 XXY= 0.2211 XXZ= 0.0005 XZZ= -2.4643 YZZ= -0.3613 YYZ= -0.6456 XYZ= -0.0322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.8871 YYYY= -34.2851 ZZZZ= -34.3614 XXXY= 0.3721 XXXZ= 0.0002 YYYX= 0.9424 YYYZ= -0.0378 ZZZX= 1.1946 ZZZY= -0.0212 XXYY= -30.6198 XXZZ= -30.7163 YYZZ= -11.4486 XXYZ= -0.0712 YYXZ= -1.1938 ZZXY= -0.7384 N-N= 8.826520956856D+01 E-N=-6.402747264319D+03 KE= 2.595569005270D+03 Exact polarizability: 36.011 -0.025 21.895 -0.001 0.031 21.933 Approx polarizability: 53.567 -0.017 31.142 -0.001 0.039 31.192 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209987 0.000126533 -0.000006937 2 1 0.000019542 0.000158550 0.000050651 3 1 -0.000129302 -0.000060031 0.000077980 4 1 0.000068577 0.000028298 -0.000132373 5 35 -0.000168804 -0.000253349 0.000010680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253349 RMS 0.000123953 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. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2652095686 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 88.2652095686 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= 1448365. SCF Done: E(RB+HF-LYP) = -2611.61669067 A.U. after 8 cycles Convg = 0.3532D-08 -V/T = 2.0062 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 51 NOA= 22 NOB= 22 NVA= 29 NVB= 29 **** Warning!!: The largest alpha MO coefficient is 0.19648907D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1310087. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.89633 -61.85919 -56.38013 -56.37629 -56.37629 Alpha occ. eigenvalues -- -10.24102 -8.57131 -6.52559 -6.51231 -6.51231 Alpha occ. eigenvalues -- -2.64117 -2.63744 -2.63744 -2.62684 -2.62684 Alpha occ. eigenvalues -- -0.79617 -0.66912 -0.44676 -0.44595 -0.38200 Alpha occ. eigenvalues -- -0.27224 -0.27217 Alpha virt. eigenvalues -- 0.00296 0.10388 0.14336 0.14618 0.28470 Alpha virt. eigenvalues -- 0.42947 0.42958 0.45264 0.48313 0.48355 Alpha virt. eigenvalues -- 0.51430 0.51462 0.53731 0.66840 0.66978 Alpha virt. eigenvalues -- 0.77930 0.86928 0.87135 0.96213 1.22535 Alpha virt. eigenvalues -- 1.55627 1.69515 1.69522 2.08713 2.21020 Alpha virt. eigenvalues -- 2.21036 4.12614 8.60187 72.53686 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091823 0.371290 0.373193 0.373644 0.251851 2 H 0.371290 0.532964 -0.029035 -0.028770 -0.037798 3 H 0.373193 -0.029035 0.518566 -0.027718 -0.036939 4 H 0.373644 -0.028770 -0.027718 0.514939 -0.036744 5 Br 0.251851 -0.037798 -0.036939 -0.036744 34.995762 Mulliken atomic charges: 1 1 C -0.461800 2 H 0.191349 3 H 0.201933 4 H 0.204649 5 Br -0.136131 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136131 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.136131 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.246561 2 H -0.015766 3 H -0.006860 4 H -0.004531 5 Br -0.219404 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219404 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.219404 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 176.3220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9365 Y= 0.0000 Z= -0.1052 Tot= 1.9393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5864 YY= -25.4833 ZZ= -25.5138 XY= 0.0002 XZ= -0.0661 YZ= 0.0098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6081 YY= -1.2888 ZZ= -1.3193 XY= 0.0002 XZ= -0.0661 YZ= 0.0098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7227 YYY= 0.4272 ZZZ= 0.4490 XYY= -2.4094 XXY= 0.0006 XXZ= -0.2212 XZZ= -2.4755 YZZ= -0.4270 YYZ= -0.7116 XYZ= 0.0212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.8872 YYYY= -34.2780 ZZZZ= -34.3968 XXXY= 0.0017 XXXZ= -0.3731 YYYX= 0.7894 YYYZ= 0.0142 ZZZX= 1.0400 ZZZY= 0.0252 XXYY= -30.5949 XXZZ= -30.7412 YYZZ= -11.4345 XXYZ= 0.0469 YYXZ= -1.2453 ZZXY= -0.7894 N-N= 8.826520956856D+01 E-N=-6.402747274765D+03 KE= 2.595569007681D+03 Exact polarizability: 36.011 0.001 21.884 0.025 -0.020 21.944 Approx polarizability: 53.567 0.001 31.128 0.018 -0.027 31.206 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210131 0.000016601 -0.000130657 2 1 0.000104353 -0.000042731 0.000069145 3 1 -0.000064944 -0.000102944 -0.000133940 4 1 -0.000080620 0.000105382 -0.000092519 5 35 -0.000168921 0.000023691 0.000287970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287970 RMS 0.000129084 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. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2652095686 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 88.2652095686 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= 1448365. SCF Done: E(RB+HF-LYP) = -2611.61669089 A.U. after 8 cycles Convg = 0.3540D-08 -V/T = 2.0062 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 51 NOA= 22 NOB= 22 NVA= 29 NVB= 29 **** Warning!!: The largest alpha MO coefficient is 0.19648907D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 1310087. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 26.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.89633 -61.85919 -56.38013 -56.37629 -56.37629 Alpha occ. eigenvalues -- -10.24102 -8.57131 -6.52559 -6.51231 -6.51231 Alpha occ. eigenvalues -- -2.64118 -2.63744 -2.63744 -2.62684 -2.62684 Alpha occ. eigenvalues -- -0.79617 -0.66912 -0.44678 -0.44594 -0.38200 Alpha occ. eigenvalues -- -0.27225 -0.27217 Alpha virt. eigenvalues -- 0.00296 0.10388 0.14328 0.14626 0.28470 Alpha virt. eigenvalues -- 0.42947 0.42958 0.45264 0.48315 0.48353 Alpha virt. eigenvalues -- 0.51427 0.51465 0.53731 0.66831 0.66987 Alpha virt. eigenvalues -- 0.77930 0.86930 0.87133 0.96213 1.22535 Alpha virt. eigenvalues -- 1.55627 1.69518 1.69520 2.08713 2.21010 Alpha virt. eigenvalues -- 2.21046 4.12614 8.60187 72.53686 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091825 0.374053 0.372284 0.371791 0.251850 2 H 0.374053 0.511464 -0.027984 -0.028254 -0.036537 3 H 0.372284 -0.027984 0.525641 -0.029284 -0.037354 4 H 0.371791 -0.028254 -0.029284 0.529358 -0.037590 5 Br 0.251850 -0.036537 -0.037354 -0.037590 34.995762 Mulliken atomic charges: 1 1 C -0.461803 2 H 0.207258 3 H 0.196697 4 H 0.193979 5 Br -0.136131 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136131 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.136131 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.246558 2 H -0.002464 3 H -0.011238 4 H -0.013451 5 Br -0.219405 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219405 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Br -0.219405 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 176.3220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9365 Y= 0.0000 Z= 0.1054 Tot= 1.9393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5864 YY= -25.5128 ZZ= -25.4843 XY= 0.0002 XZ= 0.0658 YZ= -0.0097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6081 YY= -1.3183 ZZ= -1.2898 XY= 0.0002 XZ= 0.0658 YZ= -0.0097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7227 YYY= 0.4272 ZZZ= 0.8436 XYY= -2.4737 XXY= 0.0005 XXZ= 0.2207 XZZ= -2.4112 YZZ= -0.4270 YYZ= -0.5800 XYZ= -0.0213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.8874 YYYY= -34.3795 ZZZZ= -34.2613 XXXY= 0.0017 XXXZ= 0.3698 YYYX= 0.7894 YYYZ= -0.0137 ZZZX= 1.3472 ZZZY= -0.0252 XXYY= -30.7371 XXZZ= -30.5990 YYZZ= -11.4515 XXYZ= -0.0471 YYXZ= -1.1429 ZZXY= -0.7894 N-N= 8.826520956856D+01 E-N=-6.402747261274D+03 KE= 2.595569004715D+03 Exact polarizability: 36.011 0.001 21.945 -0.026 0.020 21.883 Approx polarizability: 53.567 0.001 31.208 -0.020 0.026 31.127 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209704 0.000016439 0.000100233 2 1 -0.000102554 0.000043030 -0.000032127 3 1 0.000003237 0.000034786 0.000152426 4 1 0.000058377 -0.000117993 0.000045817 5 35 -0.000168764 0.000023738 -0.000266349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266349 RMS 0.000118761 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= 5.1277784233D-05 Isotropic polarizability= 26.61 Bohr**3. 1 2 3 1 0.360105D+02 2 0.895937D-03 0.219141D+02 3 -0.327586D-03 -0.258798D-03 0.219126D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 9.7422742157D-06 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 1.7966778123D-04 Max difference in off-diagonal hyperpolarizabilities= 1.8700852439D-03 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.843050D+01 K= 2 block: 1 2 1 0.718613D-02 2 0.135763D+02 0.107069D+02 K= 3 block: 1 2 3 1 -0.666796D-02 2 -0.134808D-02 -0.161975D+02 3 0.135644D+02 -0.107103D+02 0.162030D+02 Full mass-weighted force constant matrix: Low frequencies --- -15.5155 -12.5249 -0.0193 0.0103 0.0228 10.3789 Low frequencies --- 591.9830 971.0913 971.6549 Diagonal vibrational polarizability: 1.5219349 0.2412148 0.2414703 Diagonal vibrational hyperpolarizability: 34.3829011 -1.3484859 -2.0414281 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 -- 591.9828 971.0913 971.6548 Red. masses -- 5.8958 1.1386 1.1387 Frc consts -- 1.2173 0.6326 0.6334 IR Inten -- 13.9639 5.9220 5.9237 Raman Activ -- 18.2281 6.4707 6.4605 Depolar (P) -- 0.2682 0.7500 0.7500 Depolar (U) -- 0.4230 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.60 0.00 0.00 0.00 -0.08 -0.07 0.00 0.07 -0.08 2 1 0.46 -0.01 0.04 -0.41 0.19 0.11 -0.64 -0.15 0.08 3 1 0.46 0.04 -0.01 -0.35 0.13 0.19 0.67 -0.07 0.15 4 1 0.45 -0.03 -0.03 0.76 0.09 0.09 -0.03 -0.17 0.19 5 35 -0.11 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 4 5 6 A A A Frequencies -- 1355.6879 1506.5457 1506.7913 Red. masses -- 1.1333 1.0605 1.0605 Frc consts -- 1.2272 1.4181 1.4186 IR Inten -- 27.6507 5.3213 5.3139 Raman Activ -- 1.1659 13.9527 13.9450 Depolar (P) -- 0.6256 0.7500 0.7500 Depolar (U) -- 0.7697 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 0.00 0.02 -0.07 0.00 -0.07 -0.02 2 1 0.54 0.04 -0.18 0.30 -0.03 -0.15 0.02 0.73 0.13 3 1 0.54 -0.18 0.06 -0.17 0.27 0.55 0.25 0.03 0.44 4 1 0.54 0.14 0.12 -0.13 -0.49 0.47 -0.27 0.11 -0.32 5 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 3108.0044 3217.1941 3217.7820 Red. masses -- 1.0254 1.1104 1.1103 Frc consts -- 5.8358 6.7714 6.7737 IR Inten -- 16.0629 3.6009 3.6146 Raman Activ -- 105.6883 59.6435 59.6372 Depolar (P) -- 0.0029 0.7500 0.7500 Depolar (U) -- 0.0059 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.09 0.03 0.00 -0.03 0.09 2 1 0.16 -0.11 0.54 -0.02 0.03 -0.07 -0.23 0.15 -0.76 3 1 0.16 0.53 -0.18 -0.19 -0.60 0.21 0.13 0.43 -0.13 4 1 0.16 -0.42 -0.37 0.21 -0.53 -0.47 0.10 -0.25 -0.20 5 35 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 1 and mass 1.00783 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 35 and mass 78.91834 Molecular mass: 93.94181 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 11.60387 192.67090 192.67270 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.46422 0.44954 0.44954 Rotational constants (GHZ): 155.52929 9.36696 9.36688 Zero-point vibrational energy 98373.3 (Joules/Mol) 23.51179 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 851.73 1397.18 1397.99 1950.53 2167.58 (Kelvin) 2167.93 4471.72 4628.82 4629.67 Zero-point correction= 0.037468 (Hartree/Particle) Thermal correction to Energy= 0.040566 Thermal correction to Enthalpy= 0.041510 Thermal correction to Gibbs Free Energy= 0.012554 Sum of electronic and zero-point Energies= -2611.579183 Sum of electronic and thermal Energies= -2611.576085 Sum of electronic and thermal Enthalpies= -2611.575141 Sum of electronic and thermal Free Energies= -2611.604097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.456 8.099 60.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.532 Rotational 0.889 2.981 20.693 Vibrational 23.678 2.138 0.718 Vibration 1 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.168049D-05 -5.774564 -13.296425 Total V=0 0.288188D+12 11.459676 26.386879 Vib (Bot) 0.632014D-17 -17.199273 -39.602791 Vib (Bot) 1 0.254314D+00 -0.594629 -1.369185 Vib (V=0) 0.108384D+01 0.034966 0.080513 Vib (V=0) 1 0.106096D+01 0.025699 0.059174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.357885D+08 7.553744 17.393137 Rotational 0.742961D+04 3.870966 8.913228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111476 -0.000172996 0.000057155 2 1 0.000000638 0.000004568 0.000006189 3 1 -0.000045524 0.000015108 0.000006256 4 1 -0.000009559 0.000001662 -0.000020235 5 35 -0.000057031 0.000151658 -0.000049365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172996 RMS 0.000071747 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000111( 1) -0.000173( 6) 0.000057( 11) 2 H 0.000001( 2) 0.000005( 7) 0.000006( 12) 3 H -0.000046( 3) 0.000015( 8) 0.000006( 13) 4 H -0.000010( 4) 0.000002( 9) -0.000020( 14) 5 Br -0.000057( 5) 0.000152( 10) -0.000049( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000172996 RMS 0.000071747 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.51913 Y1 0.10823 0.39038 Z1 -0.04328 0.07612 0.55023 X2 -0.04980 -0.00641 0.00568 0.04812 Y2 -0.00640 -0.04219 -0.00980 -0.00057 0.04881 Z2 0.00816 -0.01416 -0.34057 -0.00744 0.01295 X3 -0.30291 -0.01545 0.09889 0.00331 -0.00103 Y3 -0.01137 -0.04220 -0.00272 0.00077 0.00088 Z3 0.09641 -0.00127 -0.08731 0.03117 0.00119 X4 -0.12205 -0.11894 -0.04825 0.00142 0.00190 Y4 -0.12296 -0.22297 -0.08647 0.00011 0.00280 Z4 -0.04825 -0.08363 -0.08735 -0.01694 -0.02619 X5 -0.04437 0.03257 -0.01304 -0.00304 0.00609 Y5 0.03249 -0.08303 0.02287 0.00609 -0.01030 Z5 -0.01305 0.02293 -0.03501 -0.01247 0.02186 Z2 X3 Y3 Z3 X4 Z2 0.35709 X3 -0.00079 0.31700 Y3 -0.00137 0.01197 0.04881 Z3 -0.00758 -0.10383 -0.00490 0.08799 X4 0.00159 -0.01144 -0.02400 -0.01232 0.12925 Y4 -0.00002 0.00003 0.00281 0.00011 0.12349 Z4 -0.00760 0.00621 0.01064 0.00527 0.05733 X5 -0.00152 -0.00596 0.02263 -0.01143 0.00282 Y5 0.00260 0.00449 -0.01029 0.00486 0.01755 Z5 -0.00134 -0.00048 -0.00165 0.00162 0.00166 Y4 Z4 X5 Y5 Z5 Y4 0.23632 Z4 0.08683 0.08803 X5 -0.00068 0.00166 0.05056 Y5 -0.01896 0.01235 -0.06062 0.12257 Z5 -0.00045 0.00165 0.02433 -0.04269 0.03309 Eigenvalues --- 0.05316 0.05319 0.08998 0.11021 0.11021 Eigenvalues --- 0.21919 0.51393 0.77550 0.77562 Angle between quadratic step and forces= 34.68 degrees. Linear search not attempted -- first point. TrRot= -0.000015 0.000172 -0.000091 -0.000011 -0.000021 -0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.35873 0.00011 0.00000 0.00029 0.00021 1.35894 Y1 -2.38931 -0.00017 0.00000 -0.00066 -0.00051 -2.38983 Z1 0.95578 0.00006 0.00000 0.00031 0.00025 0.95603 X2 1.33249 0.00000 0.00000 0.00022 0.00009 1.33259 Y2 -2.34442 0.00000 0.00000 -0.00020 -0.00005 -2.34447 Z2 3.01184 0.00001 0.00000 0.00029 0.00023 3.01207 X3 3.28540 -0.00005 0.00000 -0.00001 -0.00008 3.28532 Y3 -2.34462 0.00002 0.00000 0.00009 0.00019 -2.34443 Z3 0.23701 0.00001 0.00000 -0.00004 -0.00006 0.23695 X4 0.33551 -0.00001 0.00000 0.00004 -0.00006 0.33545 Y4 -4.02199 0.00000 0.00000 -0.00032 -0.00015 -4.02214 Z4 0.23621 -0.00002 0.00000 -0.00008 -0.00016 0.23604 X5 -0.37445 -0.00006 0.00000 -0.00016 -0.00016 -0.37461 Y5 0.65848 0.00015 0.00000 0.00034 0.00052 0.65901 Z5 -0.26342 -0.00005 0.00000 -0.00016 -0.00026 -0.26368 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.202621D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H3Br1|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Bromomethane (CH3Br)||0,1|C,0.71 90077352,-1.2643692548,0.5057750952|H,0.7051245021,-1.2406121547,1.593 7957776|H,1.7385608005,-1.240721708,0.1254202288|H,0.1775439876,-2.128 3445412,0.1249943164|Br,-0.1981507343,0.3484541124,-0.1393960255||Vers ion=x86-Win32-G03RevB.04|State=1-A|HF=-2611.6166517|RMSD=6.239e-009|RM SF=7.175e-005|Dipole=0.3557026,-0.6255396,0.2503116|DipoleDeriv=0.1824 114,-0.2132919,0.0852108,-0.213297,0.4362476,-0.1499535,0.0853095,-0.1 500649,0.1211186,0.0546422,0.0589197,-0.0305705,0.0589505,-0.0154788,0 .0538821,-0.0224739,0.0395016,-0.0664859,-0.0694785,0.0571086,0.022088 4,0.0706821,-0.015499,0.0372488,0.013881,0.0421049,0.0577753,0.0266852 ,0.0135419,-0.0432629,0.0000441,-0.1114927,0.0000055,-0.043243,0.00955 36,0.0578121,-0.1942603,0.0837217,-0.0334658,0.0836203,-0.293777,0.058 8172,-0.0334735,0.0589049,-0.1702201|Polar=24.9878003,-5.404483,31.416 1108,2.161554,-3.8015705,23.4332911|PolarDeriv=-1.9809377,-0.9295212,4 .4090933,2.3648206,-0.5736564,0.3721107,-1.0593804,4.3354235,-3.213797 2,-0.5734771,3.0489803,-0.6497384,2.41797,-0.5733892,3.1013334,0.29754 99,-0.5191204,-3.5510591,0.7729841,-0.3271494,-0.717158,1.8209544,-0.1 25099,0.2354908,0.2545366,-0.386647,-0.3557696,-0.1252945,1.9703191,-0 .4173747,0.3990024,-0.3406772,0.8049627,0.9682868,-1.7057934,8.5581,8. 2520948,-1.6984165,0.5162512,-1.2044683,0.1508628,0.521155,-0.4214253, 1.7245096,-0.3573409,0.1168216,-1.028636,0.2576584,-1.4143685,0.366127 9,-0.9465859,2.1071464,-0.3366816,-0.6604212,-1.5143396,-2.0059686,-2. 2973755,-0.9572385,-0.031069,-0.4890489,-0.3149075,-1.817858,-7.615596 9,0.003817,-1.2783242,-0.3168228,-0.7473601,-0.0309899,-1.6155545,-0.7 880401,-1.98333,-0.6619248,-5.5298017,4.9610557,-1.910811,-2.0240683,0 .5789615,-0.6397075,1.5411766,-3.8554281,11.5425046,0.5781331,-2.71233 92,1.1262775,-0.6552437,0.5789284,-1.3441557,-2.584943,4.5449255,-3.68 46949|HyperPolar=22.8037083,-6.699118,-8.0725227,-19.1695712,-11.22544 05,-4.666952,-5.6806368,1.880384,-3.3358519,28.5876901|PG=C01 [X(C1H3B r1)]|NImag=0||0.51913329,0.10823365,0.39038480,-0.04327508,0.07612102, 0.55023441,-0.04980447,-0.00640599,0.00567981,0.04812125,-0.00639573,- 0.04218576,-0.00980129,-0.00056603,0.04880647,0.00816202,-0.01415721,- 0.34056815,-0.00744363,0.01294685,0.35708603,-0.30290933,-0.01545374,0 .09888796,0.00330996,-0.00103162,-0.00078684,0.31700201,-0.01137115,-0 .04220186,-0.00271952,0.00076865,0.00087675,-0.00137000,0.01197281,0.0 4881120,0.09640553,-0.00126592,-0.08730508,0.03117355,0.00119043,-0.00 757720,-0.10382940,-0.00489986,0.08799276,-0.12204755,-0.11894352,-0.0 4825229,0.00141752,0.00190020,0.00158629,-0.01143902,-0.02399997,-0.01 231661,0.12925179,-0.12295641,-0.22296979,-0.08647073,0.00011274,0.002 79793,-0.00001908,0.00002547,0.00280638,0.00011146,0.12349466,0.236324 58,-0.04824513,-0.08363203,-0.08735166,-0.01694409,-0.02619281,-0.0075 9745,0.00620525,0.01063698,0.00526897,0.05732740,0.08683314,0.08803372 ,-0.04437193,0.03256960,-0.01304041,-0.00304425,0.00609318,-0.00151783 ,-0.00596362,0.02262965,-0.01143308,0.00281727,-0.00067645,0.00165657, 0.05056254,0.03248964,-0.08302739,0.02287052,0.00609063,-0.01029539,0. 00259944,0.00448708,-0.01029247,0.00486388,0.01754863,-0.01895910,0.01 235472,-0.06061598,0.12257434,-0.01304734,0.02293413,-0.03500950,-0.01 246564,0.02185681,-0.00134323,-0.00047697,-0.00164760,0.00162055,0.001 65520,-0.00045479,0.00164643,0.02433475,-0.04268855,0.03308575||-0.000 11148,0.00017300,-0.00005715,-0.00000064,-0.00000457,-0.00000619,0.000 04552,-0.00001511,-0.00000626,0.00000956,-0.00000166,0.00002023,0.0000 5703,-0.00015166,0.00004936|||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 13:27:20 2010.