Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3868. 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; ----------------- Fluoroform (CHF3) ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3389 -0.00001 -0.00001 H 1.43143 -0.00006 0.00017 F -0.1283 1.25827 0.00013 F -0.12828 -0.62911 -1.08976 F -0.1284 -0.62914 1.08962 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 0.338900 -0.000012 -0.000012 2 1 0 1.431428 -0.000063 0.000170 3 9 0 -0.128299 1.258268 0.000132 4 9 0 -0.128284 -0.629111 -1.089763 5 9 0 -0.128399 -0.629143 1.089620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092528 0.000000 3 F 1.342216 2.004033 0.000000 4 F 1.342231 2.004085 2.179466 0.000000 5 F 1.342189 2.003922 2.179290 2.179384 0.000000 Stoichiometry CHF3 Framework group C1[X(CHF3)] 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 -0.000024 -0.000016 0.338900 2 1 0 0.000047 0.000095 1.431428 3 9 0 0.872861 -0.906282 -0.128323 4 9 0 -1.221361 -0.302705 -0.128325 5 9 0 0.348511 1.208987 -0.128333 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2201154 10.2183748 5.6005954 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.000045872315 -0.000030113237 0.640428242930 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 -0.000045872315 -0.000030113237 0.640428242930 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 -0.000045872315 -0.000030113237 0.640428242930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.000045872315 -0.000030113237 0.640428242930 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.000089016151 0.000179196790 2.705007508377 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 0.000089016151 0.000179196790 2.705007508377 0.1612777588D+00 0.1000000000D+01 Atom F3 Shell 7 S 6 bf 18 - 18 1.649468568188 -1.712624108094 -0.242494996277 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F3 Shell 8 SP 3 bf 19 - 22 1.649468568188 -1.712624108094 -0.242494996277 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F3 Shell 9 SP 1 bf 23 - 26 1.649468568188 -1.712624108094 -0.242494996277 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F3 Shell 10 D 1 bf 27 - 32 1.649468568188 -1.712624108094 -0.242494996277 0.8000000000D+00 0.1000000000D+01 Atom F4 Shell 11 S 6 bf 33 - 33 -2.308038430199 -0.572030232196 -0.242499501954 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F4 Shell 12 SP 3 bf 34 - 37 -2.308038430199 -0.572030232196 -0.242499501954 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F4 Shell 13 SP 1 bf 38 - 41 -2.308038430199 -0.572030232196 -0.242499501954 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F4 Shell 14 D 1 bf 42 - 47 -2.308038430199 -0.572030232196 -0.242499501954 0.8000000000D+00 0.1000000000D+01 Atom F5 Shell 15 S 6 bf 48 - 48 0.658590552871 2.284654505027 -0.242514053541 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F5 Shell 16 SP 3 bf 49 - 52 0.658590552871 2.284654505027 -0.242514053541 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F5 Shell 17 SP 1 bf 53 - 56 0.658590552871 2.284654505027 -0.242514053541 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F5 Shell 18 D 1 bf 57 - 62 0.658590552871 2.284654505027 -0.242514053541 0.8000000000D+00 0.1000000000D+01 There are 62 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. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9085134176 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 2531552. 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) = -338.225942519 A.U. after 11 cycles Convg = 0.8811D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 62 NOA= 17 NOB= 17 NVA= 45 NVB= 45 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= 2338783. 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. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 92 with in-core refinement. Isotropic polarizability for W= 0.000000 13.40 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.72896 -24.72895 -24.72895 -10.43313 -1.30729 Alpha occ. eigenvalues -- -1.22078 -1.22077 -0.71339 -0.59931 -0.58356 Alpha occ. eigenvalues -- -0.58355 -0.45886 -0.45885 -0.42462 -0.42461 Alpha occ. eigenvalues -- -0.40289 -0.38934 Alpha virt. eigenvalues -- 0.11684 0.15496 0.15498 0.20969 0.46643 Alpha virt. eigenvalues -- 0.46644 0.49561 0.69441 0.79572 1.05149 Alpha virt. eigenvalues -- 1.05153 1.06902 1.06904 1.14019 1.31775 Alpha virt. eigenvalues -- 1.34005 1.34007 1.37734 1.37737 1.40525 Alpha virt. eigenvalues -- 1.60600 1.60603 1.68643 1.79874 1.79878 Alpha virt. eigenvalues -- 1.82450 1.84653 1.84655 1.99619 1.99632 Alpha virt. eigenvalues -- 2.00786 2.05301 2.17552 2.24012 2.24014 Alpha virt. eigenvalues -- 2.61688 2.66679 2.66680 2.98464 3.01142 Alpha virt. eigenvalues -- 3.01150 4.08799 4.08814 4.27802 4.94376 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -24.72896 -24.72895 -24.72895 -10.43313 -1.30729 1 1 C 1S 0.00001 0.00001 0.00001 0.99312 -0.10190 2 2S 0.00031 0.00033 0.00023 0.04634 0.19853 3 2PX -0.00058 0.00047 0.00010 0.00000 0.00002 4 2PY -0.00015 -0.00033 0.00066 0.00000 0.00002 5 2PZ -0.00033 -0.00036 -0.00025 -0.00152 -0.06155 6 3S -0.00073 -0.00079 -0.00055 -0.00679 0.02437 7 3PX 0.00047 -0.00037 -0.00008 0.00000 0.00000 8 3PY 0.00012 0.00026 -0.00053 0.00000 0.00000 9 3PZ 0.00015 0.00016 0.00011 -0.00142 0.01500 10 4XX 0.00044 0.00028 0.00008 -0.00793 -0.00019 11 4YY 0.00015 0.00035 0.00036 -0.00793 -0.00019 12 4ZZ 0.00008 0.00009 0.00006 -0.00856 -0.01198 13 4XY 0.00009 -0.00018 0.00014 0.00000 0.00000 14 4XZ 0.00017 -0.00014 -0.00003 0.00000 0.00000 15 4YZ 0.00004 0.00010 -0.00020 0.00000 0.00000 16 2 H 1S 0.00004 0.00004 0.00003 -0.00020 0.02449 17 2S -0.00005 -0.00005 -0.00004 0.00241 -0.00124 18 3 F 1S 0.02594 0.97669 -0.17727 -0.00006 -0.11894 19 2S 0.00061 0.01935 -0.00342 0.00012 0.26124 20 2PX -0.00002 -0.00048 0.00008 -0.00006 -0.04744 21 2PY 0.00002 0.00050 -0.00009 0.00007 0.04926 22 2PZ 0.00001 0.00026 -0.00004 0.00000 0.02064 23 3S 0.00023 0.01490 -0.00286 -0.00018 0.25158 24 3PX 0.00011 0.00027 0.00002 0.00092 -0.02902 25 3PY -0.00008 -0.00029 -0.00005 -0.00095 0.03013 26 3PZ -0.00003 -0.00015 0.00000 -0.00024 0.01076 27 4XX -0.00030 -0.00805 0.00150 -0.00027 0.00940 28 4YY -0.00018 -0.00810 0.00137 -0.00031 0.01000 29 4ZZ -0.00015 -0.00791 0.00149 0.00008 0.00358 30 4XY 0.00006 0.00025 0.00000 0.00057 -0.00920 31 4XZ 0.00000 0.00013 0.00000 0.00021 -0.00409 32 4YZ -0.00003 -0.00013 0.00002 -0.00021 0.00425 33 4 F 1S 0.99239 -0.02959 -0.01790 -0.00006 -0.11893 34 2S 0.01965 -0.00047 -0.00028 0.00012 0.26122 35 2PX 0.00068 -0.00001 0.00000 0.00009 0.06637 36 2PY 0.00017 0.00000 0.00000 0.00002 0.01645 37 2PZ 0.00027 0.00000 0.00000 0.00000 0.02064 38 3S 0.01515 -0.00064 -0.00040 -0.00018 0.25158 39 3PX -0.00038 -0.00013 -0.00008 -0.00128 0.04060 40 3PY -0.00009 -0.00001 -0.00005 -0.00032 0.01006 41 3PZ -0.00015 -0.00002 -0.00002 -0.00024 0.01076 42 4XX -0.00840 0.00015 0.00013 -0.00073 0.01674 43 4YY -0.00801 0.00027 0.00012 0.00014 0.00265 44 4ZZ -0.00804 0.00031 0.00019 0.00008 0.00357 45 4XY -0.00012 0.00003 -0.00009 -0.00026 0.00430 46 4XZ -0.00018 -0.00001 -0.00002 -0.00029 0.00572 47 4YZ -0.00004 -0.00002 0.00002 -0.00007 0.00142 48 5 F 1S 0.02291 0.17671 0.97687 -0.00006 -0.11896 49 2S 0.00055 0.00359 0.01932 0.00012 0.26129 50 2PX 0.00000 -0.00004 -0.00019 -0.00003 -0.01895 51 2PY -0.00002 -0.00013 -0.00066 -0.00009 -0.06572 52 2PZ 0.00001 0.00005 0.00026 0.00000 0.02065 53 3S 0.00019 0.00255 0.01496 -0.00018 0.25162 54 3PX 0.00006 0.00003 0.00010 0.00037 -0.01159 55 3PY 0.00012 0.00019 0.00034 0.00127 -0.04019 56 3PZ -0.00003 -0.00005 -0.00014 -0.00024 0.01076 57 4XX -0.00021 -0.00139 -0.00790 0.00012 0.00295 58 4YY -0.00023 -0.00159 -0.00824 -0.00071 0.01644 59 4ZZ -0.00013 -0.00138 -0.00793 0.00008 0.00358 60 4XY -0.00009 0.00002 -0.00014 -0.00030 0.00490 61 4XZ -0.00001 0.00003 0.00005 0.00008 -0.00163 62 4YZ 0.00003 0.00004 0.00017 0.00028 -0.00567 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.22078 -1.22077 -0.71339 -0.59931 -0.58356 1 1 C 1S 0.00000 0.00000 -0.15903 -0.00275 0.00000 2 2S 0.00000 -0.00001 0.37936 -0.00939 -0.00001 3 2PX -0.14948 -0.01638 0.00000 0.00005 0.35225 4 2PY -0.01638 0.14949 0.00001 0.00006 -0.00032 5 2PZ 0.00000 0.00000 0.08416 0.39144 -0.00005 6 3S 0.00000 0.00001 0.19283 0.04865 -0.00001 7 3PX -0.00766 -0.00084 0.00000 0.00001 0.09019 8 3PY -0.00084 0.00766 0.00000 0.00002 -0.00009 9 3PZ 0.00000 -0.00001 0.07130 0.12628 -0.00002 10 4XX 0.01668 -0.01190 -0.01250 -0.00349 -0.00840 11 4YY -0.01668 0.01190 -0.01250 -0.00349 0.00840 12 4ZZ 0.00000 0.00000 0.00071 0.00507 0.00000 13 4XY 0.01374 0.01926 0.00000 0.00000 -0.00867 14 4XZ 0.01881 0.00206 0.00000 0.00000 -0.02001 15 4YZ 0.00206 -0.01881 0.00000 0.00000 0.00002 16 2 H 1S 0.00000 0.00000 0.15212 0.17184 -0.00002 17 2S 0.00000 0.00000 0.03312 0.09502 -0.00001 18 3 F 1S 0.11401 0.14770 0.06413 -0.02085 0.03893 19 2S -0.25857 -0.33498 -0.13992 0.03754 -0.06681 20 2PX 0.02102 0.04329 -0.13126 0.14393 -0.06852 21 2PY -0.03737 -0.03294 0.13627 -0.14939 0.28130 22 2PZ -0.01847 -0.02393 0.10140 0.14830 0.12449 23 3S -0.23289 -0.30172 -0.20103 0.08650 -0.17868 24 3PX 0.00799 0.01845 -0.08123 0.08493 -0.03050 25 3PY -0.01613 -0.01311 0.08433 -0.08815 0.16347 26 3PZ -0.00830 -0.01075 0.05502 0.09424 0.06884 27 4XX -0.00706 -0.01116 0.00573 -0.00889 0.00312 28 4YY -0.00923 -0.00994 0.00642 -0.00942 0.01797 29 4ZZ -0.00618 -0.00800 0.00196 0.00479 0.00773 30 4XY 0.00334 0.00442 -0.01061 0.00831 -0.00437 31 4XZ 0.00166 0.00273 -0.00651 -0.00578 -0.00154 32 4YZ -0.00228 -0.00240 0.00676 0.00600 0.00689 33 4 F 1S -0.18491 0.02491 0.06412 -0.02086 -0.05441 34 2S 0.41939 -0.05649 -0.13992 0.03757 0.09337 35 2PX 0.06489 -0.01205 0.18365 -0.20141 -0.32751 36 2PY 0.01796 0.01093 0.04552 -0.04990 -0.13157 37 2PZ 0.02996 -0.00404 0.10140 0.14828 -0.17405 38 3S 0.37774 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0.00000 0.00001 0.00000 0.00000 61 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00064 32 4YZ 0.00000 0.00068 33 4 F 1S 0.00000 0.00000 2.08550 34 2S 0.00000 0.00000 -0.05164 0.55593 35 2PX 0.00000 0.00000 0.00000 0.00000 0.69145 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 -0.03977 0.43331 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.21587 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00052 0.00637 0.00000 43 4YY 0.00000 0.00000 -0.00044 0.00320 0.00000 44 4ZZ 0.00000 0.00000 -0.00044 0.00345 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 0.00000 0.00006 -0.00002 54 3PX 0.00000 0.00000 0.00002 -0.00035 -0.00067 55 3PY 0.00000 0.00000 0.00000 -0.00014 -0.00056 56 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2PY 0.86293 37 2PZ 0.00000 0.85425 38 3S 0.00000 0.00000 0.66507 39 3PX 0.00000 0.00000 0.00000 0.27444 40 3PY 0.29036 0.00000 0.00000 0.00000 0.39287 41 3PZ 0.00000 0.28641 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 0.00259 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00130 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00057 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00002 49 2S 0.00000 0.00000 0.00006 -0.00016 -0.00033 50 2PX -0.00001 0.00000 -0.00066 -0.00093 -0.00127 51 2PY 0.00000 0.00000 0.00001 -0.00055 -0.00056 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00063 0.00000 0.00091 -0.00003 -0.00496 54 3PX -0.00128 0.00000 -0.00515 -0.00391 -0.00719 55 3PY -0.00079 0.00000 0.00016 -0.00265 -0.00326 56 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 57 4XX 0.00002 0.00000 -0.00005 -0.00008 0.00035 58 4YY 0.00000 0.00000 -0.00002 0.00001 0.00002 59 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 60 4XY 0.00000 0.00000 -0.00016 0.00011 -0.00003 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PZ 0.38668 42 4XX 0.00000 0.00354 43 4YY 0.00000 0.00023 0.00084 44 4ZZ 0.00000 0.00024 0.00023 0.00133 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00109 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 52 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 -0.00003 -0.00004 0.00001 -0.00016 54 3PX 0.00000 0.00002 0.00035 0.00000 -0.00001 55 3PY 0.00000 0.00001 -0.00008 -0.00001 0.00010 56 3PZ 0.00021 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 58 4YY 0.00000 0.00001 0.00000 0.00000 0.00001 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00001 0.00001 0.00000 0.00001 61 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4XZ 0.00105 47 4YZ 0.00000 0.00027 48 5 F 1S 0.00000 0.00000 2.08549 49 2S 0.00000 0.00000 -0.05164 0.55594 50 2PX 0.00000 0.00000 0.00000 0.00000 0.85928 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 -0.03976 0.43330 0.00000 54 3PX 0.00000 0.00000 0.00000 0.00000 0.28876 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00001 0.00003 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00044 0.00327 0.00000 58 4YY 0.00000 0.00000 -0.00052 0.00630 0.00000 59 4ZZ 0.00000 0.00000 -0.00044 0.00345 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2PY 0.69512 52 2PZ 0.00000 0.85425 53 3S 0.00000 0.00000 0.66501 54 3PX 0.00000 0.00000 0.00000 0.39033 55 3PY 0.21746 0.00000 0.00000 0.00000 0.27697 56 3PZ 0.00000 0.28642 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 0.00133 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00256 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00057 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PZ 0.38669 57 4XX 0.00000 0.00090 58 4YY 0.00000 0.00023 0.00349 59 4ZZ 0.00000 0.00023 0.00024 0.00133 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00108 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 4XZ 0.00029 62 4YZ 0.00000 0.00103 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.72103 3 2PX 0.54226 4 2PY 0.54226 5 2PZ 0.74772 6 3S 0.27382 7 3PX 0.11875 8 3PY 0.11876 9 3PZ 0.19510 10 4XX 0.00749 11 4YY 0.00749 12 4ZZ 0.01999 13 4XY 0.03887 14 4XZ 0.02242 15 4YZ 0.02242 16 2 H 1S 0.54777 17 2S 0.32451 18 3 F 1S 1.99324 19 2S 0.95229 20 2PX 1.08068 21 2PY 1.07267 22 2PZ 1.16195 23 3S 0.95143 24 3PX 0.64539 25 3PY 0.63950 26 3PZ 0.69576 27 4XX 0.01812 28 4YY 0.01897 29 4ZZ 0.01138 30 4XY 0.00552 31 4XZ 0.00273 32 4YZ 0.00290 33 4 F 1S 1.99324 34 2S 0.95230 35 2PX 0.98182 36 2PY 1.17152 37 2PZ 1.16194 38 3S 0.95143 39 3PX 0.57287 40 3PY 0.71202 41 3PZ 0.69577 42 4XX 0.02947 43 4YY 0.00937 44 4ZZ 0.01138 45 4XY 0.00377 46 4XZ 0.00476 47 4YZ 0.00087 48 5 F 1S 1.99324 49 2S 0.95231 50 2PX 1.16747 51 2PY 0.98589 52 2PZ 1.16195 53 3S 0.95138 54 3PX 0.70903 55 3PY 0.57583 56 3PZ 0.69577 57 4XX 0.00973 58 4YY 0.02897 59 4ZZ 0.01138 60 4XY 0.00391 61 4XZ 0.00096 62 4YZ 0.00468 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.135104 0.367629 0.289102 0.289143 0.289171 2 H 0.367629 0.649407 -0.048254 -0.048247 -0.048256 3 F 0.289102 -0.048254 9.079928 -0.034108 -0.034130 4 F 0.289143 -0.048247 -0.034108 9.079856 -0.034117 5 F 0.289171 -0.048256 -0.034130 -0.034117 9.079838 Mulliken atomic charges: 1 1 C 0.629850 2 H 0.127721 3 F -0.252539 4 F -0.252527 5 F -0.252506 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.757571 2 H 0.000000 3 F -0.252539 4 F -0.252527 5 F -0.252506 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.598023 2 H -0.061990 3 F -0.511969 4 F -0.512023 5 F -0.512041 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.536033 2 H 0.000000 3 F -0.511969 4 F -0.512023 5 F -0.512041 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 209.3415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 1.4262 Tot= 1.4262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3609 YY= -21.3607 ZZ= -18.2387 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0408 YY= -1.0406 ZZ= 2.0814 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7593 YYY= -0.6777 ZZZ= -0.9850 XYY= -0.7590 XXY= 0.6779 XXZ= -0.8540 XZZ= 0.0002 YZZ= 0.0002 YYZ= -0.8539 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.1437 YYYY= -79.1314 ZZZZ= -23.2782 XXXY= 0.0001 XXXZ= 0.2266 YYYX= 0.0003 YYYZ= -0.2024 ZZZX= 0.0001 ZZZY= 0.0003 XXYY= -26.3791 XXZZ= -17.2624 YYZZ= -17.2603 XXYZ= 0.2024 YYXZ= -0.2266 ZZXY= 0.0000 N-N= 1.329085134176D+02 E-N=-1.069842682761D+03 KE= 3.359557782763D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -24.72896 37.08233 2 (A)--O -24.72895 37.08231 3 (A)--O -24.72895 37.08239 4 (A)--O -10.43313 15.89603 5 (A)--O -1.30729 3.28724 6 (A)--O -1.22078 3.82603 7 (A)--O -1.22077 3.82608 8 (A)--O -0.71339 2.76279 9 (A)--O -0.59931 2.01728 10 (A)--O -0.58356 2.86731 11 (A)--O -0.58355 2.86731 12 (A)--O -0.45886 3.16503 13 (A)--O -0.45885 3.16508 14 (A)--O -0.42462 3.37383 15 (A)--O -0.42461 3.37389 16 (A)--O -0.40289 3.53304 17 (A)--O -0.38934 2.76991 18 (A)--V 0.11684 1.24434 19 (A)--V 0.15496 2.82593 20 (A)--V 0.15498 2.82608 21 (A)--V 0.20969 4.16431 22 (A)--V 0.46643 2.33418 23 (A)--V 0.46644 2.33412 24 (A)--V 0.49561 2.14413 25 (A)--V 0.69441 2.30902 26 (A)--V 0.79572 2.51555 27 (A)--V 1.05149 4.20729 28 (A)--V 1.05153 4.20756 29 (A)--V 1.06902 3.48692 30 (A)--V 1.06904 3.48774 31 (A)--V 1.14019 3.70486 32 (A)--V 1.31775 4.43460 33 (A)--V 1.34005 3.97108 34 (A)--V 1.34007 3.97094 35 (A)--V 1.37734 2.94125 36 (A)--V 1.37737 2.94150 37 (A)--V 1.40525 3.77098 38 (A)--V 1.60600 3.37857 39 (A)--V 1.60603 3.37842 40 (A)--V 1.68643 2.87540 41 (A)--V 1.79874 3.06833 42 (A)--V 1.79878 3.06836 43 (A)--V 1.82450 2.85295 44 (A)--V 1.84653 2.92503 45 (A)--V 1.84655 2.92499 46 (A)--V 1.99619 3.93915 47 (A)--V 1.99632 3.93948 48 (A)--V 2.00786 3.91276 49 (A)--V 2.05301 3.42495 50 (A)--V 2.17552 3.64121 51 (A)--V 2.24012 4.20605 52 (A)--V 2.24014 4.20598 53 (A)--V 2.61688 4.37237 54 (A)--V 2.66679 4.18738 55 (A)--V 2.66680 4.18736 56 (A)--V 2.98464 6.07763 57 (A)--V 3.01142 5.35548 58 (A)--V 3.01150 5.35578 59 (A)--V 4.08799 11.57275 60 (A)--V 4.08814 11.57267 61 (A)--V 4.27802 9.91821 62 (A)--V 4.94376 13.52070 Total kinetic energy from orbitals= 3.359557782763D+02 Exact polarizability: 13.569 0.000 13.568 0.000 0.000 13.066 Approx polarizability: 18.683 0.000 18.681 0.000 0.001 16.322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437730 0.000015036 0.000010348 2 1 0.000138798 0.000000177 -0.000020205 3 9 0.000114535 -0.000124630 -0.000035760 4 9 0.000103323 0.000083365 0.000132327 5 9 0.000081073 0.000026052 -0.000086710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437730 RMS 0.000139391 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000438( 1) 0.000015( 6) 0.000010( 11) 2 H 0.000139( 2) 0.000000( 7) -0.000020( 12) 3 F 0.000115( 3) -0.000125( 8) -0.000036( 13) 4 F 0.000103( 4) 0.000083( 9) 0.000132( 14) 5 F 0.000081( 5) 0.000026( 10) -0.000087( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000437730 RMS 0.000139391 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. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9085134176 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 The nuclear repulsion energy is now 132.9085134176 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= 2531512. SCF Done: E(RB+HF-LYP) = -338.225966809 A.U. after 8 cycles Convg = 0.2579D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 62 NOA= 17 NOB= 17 NVA= 45 NVB= 45 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= 2338409. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 13.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.73036 -24.72951 -24.72700 -10.43313 -1.30732 Alpha occ. eigenvalues -- -1.22185 -1.21967 -0.71341 -0.59934 -0.58432 Alpha occ. eigenvalues -- -0.58278 -0.45923 -0.45856 -0.42542 -0.42381 Alpha occ. eigenvalues -- -0.40283 -0.38931 Alpha virt. eigenvalues -- 0.11684 0.15484 0.15509 0.20971 0.46611 Alpha virt. eigenvalues -- 0.46672 0.49564 0.69442 0.79572 1.05102 Alpha virt. eigenvalues -- 1.05182 1.06769 1.07043 1.14028 1.31768 Alpha virt. eigenvalues -- 1.33894 1.34113 1.37655 1.37823 1.40532 Alpha virt. eigenvalues -- 1.60586 1.60616 1.68641 1.79832 1.79917 Alpha virt. eigenvalues -- 1.82449 1.84598 1.84717 1.99596 1.99650 Alpha virt. eigenvalues -- 2.00790 2.05304 2.17552 2.23994 2.24033 Alpha virt. eigenvalues -- 2.61687 2.66676 2.66684 2.98458 3.01084 Alpha virt. eigenvalues -- 3.01214 4.08675 4.08937 4.27802 4.94376 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.135170 0.367628 0.287203 0.291762 0.288408 2 H 0.367628 0.649409 -0.048432 -0.047999 -0.048329 3 F 0.287203 -0.048432 9.084842 -0.034152 -0.033975 4 F 0.291762 -0.047999 -0.034152 9.072999 -0.034227 5 F 0.288408 -0.048329 -0.033975 -0.034227 9.081805 Mulliken atomic charges: 1 1 C 0.629829 2 H 0.127723 3 F -0.255486 4 F -0.248384 5 F -0.253682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.757553 2 H 0.000000 3 F -0.255486 4 F -0.248384 5 F -0.253682 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.598037 2 H -0.061992 3 F -0.516312 4 F -0.505949 5 F -0.513784 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.536046 2 H 0.000000 3 F -0.516312 4 F -0.505949 5 F -0.513784 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 209.3416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0653 Y= 0.0000 Z= 1.4262 Tot= 1.4277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3453 YY= -21.3764 ZZ= -18.2387 XY= 0.0141 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0251 YY= -1.0562 ZZ= 2.0814 XY= 0.0141 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6074 YYY= -0.6777 ZZZ= -0.9851 XYY= -0.8096 XXY= 0.6779 XXZ= -0.8583 XZZ= -0.0271 YZZ= 0.0002 YYZ= -0.8497 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.0484 YYYY= -79.1765 ZZZZ= -23.2783 XXXY= 0.0540 XXXZ= 0.2393 YYYX= 0.0092 YYYZ= -0.2024 ZZZX= -0.0121 ZZZY= 0.0003 XXYY= -26.4043 XXZZ= -17.2589 YYZZ= -17.2639 XXYZ= 0.2024 YYXZ= -0.2224 ZZXY= 0.0032 N-N= 1.329085134176D+02 E-N=-1.069842665257D+03 KE= 3.359557749627D+02 Exact polarizability: 13.577 0.008 13.559 0.011 0.000 13.066 Approx polarizability: 18.707 0.021 18.658 0.025 0.001 16.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003329380 -0.000002575 -0.000435978 2 1 0.000027676 -0.000014118 0.000140534 3 9 0.000976706 -0.000460196 -0.000231182 4 9 0.001708246 0.000275559 0.000583881 5 9 0.000616753 0.000201329 -0.000057254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329380 RMS 0.001041598 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. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9085134176 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 The nuclear repulsion energy is now 132.9085134176 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= 2531512. SCF Done: E(RB+HF-LYP) = -338.225966683 A.U. after 8 cycles Convg = 0.2621D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 62 NOA= 17 NOB= 17 NVA= 45 NVB= 45 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= 2338409. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 13.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.73094 -24.72839 -24.72754 -10.43313 -1.30732 Alpha occ. eigenvalues -- -1.22184 -1.21968 -0.71341 -0.59934 -0.58430 Alpha occ. eigenvalues -- -0.58280 -0.45924 -0.45855 -0.42542 -0.42381 Alpha occ. eigenvalues -- -0.40283 -0.38931 Alpha virt. eigenvalues -- 0.11684 0.15484 0.15509 0.20971 0.46615 Alpha virt. eigenvalues -- 0.46668 0.49564 0.69442 0.79572 1.05098 Alpha virt. eigenvalues -- 1.05186 1.06762 1.07051 1.14028 1.31768 Alpha virt. eigenvalues -- 1.33886 1.34121 1.37661 1.37817 1.40532 Alpha virt. eigenvalues -- 1.60585 1.60617 1.68641 1.79829 1.79919 Alpha virt. eigenvalues -- 1.82449 1.84595 1.84719 1.99586 1.99659 Alpha virt. eigenvalues -- 2.00790 2.05304 2.17552 2.23996 2.24031 Alpha virt. eigenvalues -- 2.61687 2.66676 2.66685 2.98458 3.01083 Alpha virt. eigenvalues -- 3.01215 4.08665 4.08947 4.27802 4.94376 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.135171 0.367628 0.290973 0.286487 0.289913 2 H 0.367628 0.649407 -0.048077 -0.048496 -0.048187 3 F 0.290973 -0.048077 9.075029 -0.034064 -0.034283 4 F 0.286487 -0.048496 -0.034064 9.086730 -0.034006 5 F 0.289913 -0.048187 -0.034283 -0.034006 9.077886 Mulliken atomic charges: 1 1 C 0.629828 2 H 0.127724 3 F -0.249578 4 F -0.256651 5 F -0.251323 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.757552 2 H 0.000000 3 F -0.249578 4 F -0.256651 5 F -0.251323 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.598037 2 H -0.061991 3 F -0.507627 4 F -0.518102 5 F -0.510317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.536046 2 H 0.000000 3 F -0.507627 4 F -0.518102 5 F -0.510317 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 209.3416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0651 Y= 0.0000 Z= 1.4262 Tot= 1.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3766 YY= -21.3450 ZZ= -18.2387 XY= -0.0139 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0565 YY= -1.0249 ZZ= 2.0814 XY= -0.0139 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9111 YYY= -0.6777 ZZZ= -0.9851 XYY= -0.7084 XXY= 0.6779 XXZ= -0.8498 XZZ= 0.0274 YZZ= 0.0002 YYZ= -0.8582 XYZ= 0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.2393 YYYY= -79.0864 ZZZZ= -23.2783 XXXY= -0.0537 XXXZ= 0.2139 YYYX= -0.0086 YYYZ= -0.2024 ZZZX= 0.0124 ZZZY= 0.0003 XXYY= -26.3540 XXZZ= -17.2660 YYZZ= -17.2568 XXYZ= 0.2024 YYXZ= -0.2309 ZZXY= -0.0031 N-N= 1.329085134176D+02 E-N=-1.069842666526D+03 KE= 3.359557756381D+02 Exact polarizability: 13.560 -0.008 13.576 -0.011 0.000 13.066 Approx polarizability: 18.661 -0.021 18.704 -0.024 0.001 16.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003367972 -0.000002301 -0.000436028 2 1 -0.000056467 -0.000014098 0.000140527 3 9 -0.001187967 0.000586782 0.000457996 4 9 -0.001422690 -0.000213784 -0.000380421 5 9 -0.000700846 -0.000356600 0.000217925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367972 RMS 0.001045694 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. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9085134176 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 The nuclear repulsion energy is now 132.9085134176 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= 2531512. SCF Done: E(RB+HF-LYP) = -338.225966755 A.U. after 8 cycles Convg = 0.2709D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 62 NOA= 17 NOB= 17 NVA= 45 NVB= 45 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= 2338409. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 13.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.73091 -24.72848 -24.72749 -10.43313 -1.30732 Alpha occ. eigenvalues -- -1.22184 -1.21969 -0.71341 -0.59934 -0.58429 Alpha occ. eigenvalues -- -0.58281 -0.45925 -0.45854 -0.42541 -0.42382 Alpha occ. eigenvalues -- -0.40283 -0.38931 Alpha virt. eigenvalues -- 0.11684 0.15485 0.15507 0.20971 0.46615 Alpha virt. eigenvalues -- 0.46668 0.49564 0.69442 0.79572 1.05098 Alpha virt. eigenvalues -- 1.05186 1.06764 1.07049 1.14028 1.31768 Alpha virt. eigenvalues -- 1.33887 1.34119 1.37660 1.37817 1.40532 Alpha virt. eigenvalues -- 1.60587 1.60615 1.68641 1.79832 1.79917 Alpha virt. eigenvalues -- 1.82449 1.84597 1.84718 1.99596 1.99650 Alpha virt. eigenvalues -- 2.00790 2.05304 2.17552 2.23995 2.24032 Alpha virt. eigenvalues -- 2.61687 2.66675 2.66685 2.98458 3.01088 Alpha virt. eigenvalues -- 3.01210 4.08664 4.08948 4.27802 4.94376 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.135169 0.367628 0.291045 0.289786 0.286542 2 H 0.367628 0.649409 -0.048070 -0.048187 -0.048502 3 F 0.291045 -0.048070 9.074841 -0.034259 -0.034092 4 F 0.289786 -0.048187 -0.034259 9.078162 -0.034002 5 F 0.286542 -0.048502 -0.034092 -0.034002 9.086642 Mulliken atomic charges: 1 1 C 0.629830 2 H 0.127723 3 F -0.249465 4 F -0.251500 5 F -0.256588 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.757553 2 H 0.000000 3 F -0.249465 4 F -0.251500 5 F -0.256588 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.598038 2 H -0.061992 3 F -0.507461 4 F -0.510524 5 F -0.518060 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.536046 2 H 0.000000 3 F -0.507461 4 F -0.510524 5 F -0.518060 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 209.3416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0652 Z= 1.4262 Tot= 1.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3469 YY= -21.3747 ZZ= -18.2387 XY= -0.0156 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0268 YY= -1.0546 ZZ= 2.0814 XY= -0.0156 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7593 YYY= -0.8295 ZZZ= -0.9851 XYY= -0.7590 XXY= 0.6273 XXZ= -0.8579 XZZ= 0.0002 YZZ= -0.0271 YYZ= -0.8502 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.1035 YYYY= -79.2167 ZZZZ= -23.2783 XXXY= -0.0098 XXXZ= 0.2266 YYYX= -0.0600 YYYZ= -0.1897 ZZZX= 0.0002 ZZZY= -0.0120 XXYY= -26.3567 XXZZ= -17.2592 YYZZ= -17.2635 XXYZ= 0.2066 YYXZ= -0.2266 ZZXY= -0.0035 N-N= 1.329085134176D+02 E-N=-1.069842665014D+03 KE= 3.359557751767D+02 Exact polarizability: 13.576 -0.009 13.560 0.000 0.011 13.066 Approx polarizability: 18.704 -0.023 18.661 0.000 0.025 16.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016519 -0.003353323 -0.000435963 2 1 -0.000014502 0.000027859 0.000140498 3 9 -0.000634213 0.001179771 0.000471200 4 9 0.000396701 0.000668673 0.000222097 5 9 0.000235495 0.001477019 -0.000397832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353323 RMS 0.001049479 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. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9085134176 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 The nuclear repulsion energy is now 132.9085134176 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= 2531512. SCF Done: E(RB+HF-LYP) = -338.225966733 A.U. after 8 cycles Convg = 0.2655D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 62 NOA= 17 NOB= 17 NVA= 45 NVB= 45 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= 2338409. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 13.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.73042 -24.72945 -24.72700 -10.43313 -1.30732 Alpha occ. eigenvalues -- -1.22186 -1.21967 -0.71341 -0.59934 -0.58432 Alpha occ. eigenvalues -- -0.58278 -0.45923 -0.45856 -0.42542 -0.42381 Alpha occ. eigenvalues -- -0.40283 -0.38931 Alpha virt. eigenvalues -- 0.11684 0.15482 0.15510 0.20971 0.46612 Alpha virt. eigenvalues -- 0.46672 0.49564 0.69442 0.79572 1.05103 Alpha virt. eigenvalues -- 1.05182 1.06767 1.07044 1.14028 1.31767 Alpha virt. eigenvalues -- 1.33893 1.34114 1.37655 1.37823 1.40532 Alpha virt. eigenvalues -- 1.60583 1.60618 1.68641 1.79829 1.79920 Alpha virt. eigenvalues -- 1.82448 1.84597 1.84718 1.99586 1.99660 Alpha virt. eigenvalues -- 2.00790 2.05304 2.17552 2.23995 2.24031 Alpha virt. eigenvalues -- 2.61687 2.66677 2.66684 2.98458 3.01079 Alpha virt. eigenvalues -- 3.01220 4.08676 4.08936 4.27802 4.94376 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.135172 0.367628 0.287130 0.288478 0.291764 2 H 0.367628 0.649407 -0.048439 -0.048310 -0.048010 3 F 0.287130 -0.048439 9.085030 -0.033954 -0.034168 4 F 0.288478 -0.048310 -0.033954 9.081566 -0.034231 5 F 0.291764 -0.048010 -0.034168 -0.034231 9.073050 Mulliken atomic charges: 1 1 C 0.629827 2 H 0.127725 3 F -0.255599 4 F -0.253548 5 F -0.248405 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.757552 2 H 0.000000 3 F -0.255599 4 F -0.253548 5 F -0.248405 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.598036 2 H -0.061990 3 F -0.516478 4 F -0.513537 5 F -0.506031 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.536046 2 H 0.000000 3 F -0.516478 4 F -0.513537 5 F -0.506031 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 209.3416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0652 Z= 1.4262 Tot= 1.4277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3749 YY= -21.3467 ZZ= -18.2387 XY= 0.0158 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0548 YY= -1.0266 ZZ= 2.0814 XY= 0.0158 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7593 YYY= -0.5259 ZZZ= -0.9850 XYY= -0.7590 XXY= 0.7285 XXZ= -0.8503 XZZ= 0.0002 YZZ= 0.0275 YYZ= -0.8578 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.1840 YYYY= -79.0463 ZZZZ= -23.2783 XXXY= 0.0101 XXXZ= 0.2266 YYYX= 0.0606 YYYZ= -0.2150 ZZZX= 0.0002 ZZZY= 0.0126 XXYY= -26.4016 XXZZ= -17.2656 YYZZ= -17.2572 XXYZ= 0.1981 YYXZ= -0.2266 ZZXY= 0.0036 N-N= 1.329085134176D+02 E-N=-1.069842666557D+03 KE= 3.359557752961D+02 Exact polarizability: 13.561 0.009 13.575 0.000 -0.010 13.066 Approx polarizability: 18.663 0.023 18.702 0.000 -0.024 16.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016798 0.003343726 -0.000436045 2 1 -0.000014481 -0.000056242 0.000140564 3 9 0.000413122 -0.001063651 -0.000244459 4 9 -0.000093022 -0.000609309 -0.000016903 5 9 -0.000322416 -0.001614524 0.000556843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343726 RMS 0.001037842 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. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9085134176 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 The nuclear repulsion energy is now 132.9085134176 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= 2531512. SCF Done: E(RB+HF-LYP) = -338.224905558 A.U. after 7 cycles Convg = 0.8057D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 62 NOA= 17 NOB= 17 NVA= 45 NVB= 45 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= 2338409. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 13.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.72932 -24.72930 -24.72930 -10.43448 -1.30763 Alpha occ. eigenvalues -- -1.22110 -1.22109 -0.71429 -0.60043 -0.58384 Alpha occ. eigenvalues -- -0.58384 -0.45897 -0.45896 -0.42491 -0.42490 Alpha occ. eigenvalues -- -0.40306 -0.39039 Alpha virt. eigenvalues -- 0.11187 0.15355 0.15357 0.20972 0.46465 Alpha virt. eigenvalues -- 0.46467 0.49689 0.69221 0.79184 1.05119 Alpha virt. eigenvalues -- 1.05123 1.06963 1.06965 1.14044 1.31770 Alpha virt. eigenvalues -- 1.34014 1.34016 1.37714 1.37717 1.40496 Alpha virt. eigenvalues -- 1.60551 1.60555 1.68609 1.79806 1.79811 Alpha virt. eigenvalues -- 1.82444 1.84632 1.84634 1.99613 1.99627 Alpha virt. eigenvalues -- 2.00658 2.05298 2.17588 2.23928 2.23930 Alpha virt. eigenvalues -- 2.61674 2.66614 2.66615 2.98427 3.01091 Alpha virt. eigenvalues -- 3.01099 4.08781 4.08796 4.27675 4.94398 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.130731 0.365215 0.290266 0.290307 0.290335 2 H 0.365215 0.661473 -0.048714 -0.048708 -0.048716 3 F 0.290266 -0.048714 9.077811 -0.034230 -0.034252 4 F 0.290307 -0.048708 -0.034230 9.077739 -0.034240 5 F 0.290335 -0.048716 -0.034252 -0.034240 9.077721 Mulliken atomic charges: 1 1 C 0.633146 2 H 0.119450 3 F -0.250880 4 F -0.250868 5 F -0.250847 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.752596 2 H 0.000000 3 F -0.250880 4 F -0.250868 5 F -0.250847 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.600317 2 H -0.069415 3 F -0.510255 4 F -0.510313 5 F -0.510333 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.530902 2 H 0.000000 3 F -0.510255 4 F -0.510313 5 F -0.510333 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 209.3667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 1.3632 Tot= 1.3632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3495 YY= -21.3493 ZZ= -18.2953 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0182 YY= -1.0179 ZZ= 2.0361 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7503 YYY= -0.6697 ZZZ= -1.1490 XYY= -0.7500 XXY= 0.6698 XXZ= -0.8959 XZZ= 0.0002 YZZ= 0.0002 YYZ= -0.8958 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.1096 YYYY= -79.0973 ZZZZ= -23.5720 XXXY= 0.0001 XXXZ= 0.2364 YYYX= 0.0003 YYYZ= -0.2112 ZZZX= 0.0001 ZZZY= 0.0003 XXYY= -26.3678 XXZZ= -17.2761 YYZZ= -17.2740 XXYZ= 0.2111 YYXZ= -0.2365 ZZXY= 0.0000 N-N= 1.329085134176D+02 E-N=-1.069822299990D+03 KE= 3.359527961888D+02 Exact polarizability: 13.579 0.000 13.578 0.000 0.000 13.142 Approx polarizability: 18.710 0.000 18.707 0.000 0.001 16.423 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018073 -0.000003660 -0.002808592 2 1 -0.000014427 -0.000014086 0.000420086 3 9 -0.000301158 0.000261108 0.000811104 4 9 0.000417368 0.000097199 0.000799815 5 9 -0.000119857 -0.000340561 0.000777588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002808592 RMS 0.000834287 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. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9085134176 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 The nuclear repulsion energy is now 132.9085134176 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= 2531512. SCF Done: E(RB+HF-LYP) = -338.227026139 A.U. after 7 cycles Convg = 0.7957D-08 -V/T = 2.0068 S**2 = 0.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 62 NOA= 17 NOB= 17 NVA= 45 NVB= 45 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= 2338409. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 13.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.72862 -24.72861 -24.72861 -10.43179 -1.30695 Alpha occ. eigenvalues -- -1.22047 -1.22046 -0.71251 -0.59820 -0.58328 Alpha occ. eigenvalues -- -0.58327 -0.45875 -0.45874 -0.42434 -0.42433 Alpha occ. eigenvalues -- -0.40272 -0.38829 Alpha virt. eigenvalues -- 0.12180 0.15636 0.15638 0.20966 0.46820 Alpha virt. eigenvalues -- 0.46821 0.49433 0.69661 0.79961 1.05178 Alpha virt. eigenvalues -- 1.05182 1.06841 1.06843 1.13992 1.31780 Alpha virt. eigenvalues -- 1.33995 1.33997 1.37754 1.37756 1.40555 Alpha virt. eigenvalues -- 1.60648 1.60651 1.68677 1.79940 1.79945 Alpha virt. eigenvalues -- 1.82456 1.84674 1.84676 1.99624 1.99637 Alpha virt. eigenvalues -- 2.00914 2.05303 2.17515 2.24096 2.24098 Alpha virt. eigenvalues -- 2.61701 2.66744 2.66745 2.98501 3.01193 Alpha virt. eigenvalues -- 3.01200 4.08816 4.08831 4.27929 4.94353 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.139638 0.369863 0.287933 0.287974 0.288002 2 H 0.369863 0.637612 -0.047796 -0.047790 -0.047799 3 F 0.287933 -0.047796 9.082037 -0.033985 -0.034007 4 F 0.287974 -0.047790 -0.033985 9.081966 -0.033995 5 F 0.288002 -0.047799 -0.034007 -0.033995 9.081948 Mulliken atomic charges: 1 1 C 0.626590 2 H 0.135910 3 F -0.254181 4 F -0.254170 5 F -0.254149 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.762500 2 H 0.000000 3 F -0.254181 4 F -0.254170 5 F -0.254149 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.595835 2 H -0.054666 3 F -0.513677 4 F -0.513736 5 F -0.513756 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.541168 2 H 0.000000 3 F -0.513677 4 F -0.513736 5 F -0.513756 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 209.3169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 1.4888 Tot= 1.4888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3722 YY= -21.3720 ZZ= -18.1830 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0632 YY= -1.0629 ZZ= 2.1261 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7682 YYY= -0.6857 ZZZ= -0.8231 XYY= -0.7680 XXY= 0.6859 XXZ= -0.8124 XZZ= 0.0002 YZZ= 0.0002 YYZ= -0.8123 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.1776 YYYY= -79.1653 ZZZZ= -22.9897 XXXY= 0.0001 XXXZ= 0.2168 YYYX= 0.0003 YYYZ= -0.1936 ZZZX= 0.0001 ZZZY= 0.0003 XXYY= -26.3904 XXZZ= -17.2491 YYZZ= -17.2470 XXYZ= 0.1936 YYXZ= -0.2168 ZZXY= 0.0000 N-N= 1.329085134176D+02 E-N=-1.069862828487D+03 KE= 3.359587231785D+02 Exact polarizability: 13.558 0.000 13.556 0.000 0.000 12.991 Approx polarizability: 18.657 0.000 18.655 0.000 0.000 16.223 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017927 -0.000003615 0.001916347 2 1 -0.000014466 -0.000014208 -0.000114645 3 9 0.000075999 -0.000130431 -0.000585698 4 9 -0.000110229 -0.000033519 -0.000596873 5 9 0.000030769 0.000181774 -0.000619130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916347 RMS 0.000567976 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.4514739494D-05 Isotropic polarizability= 13.40 Bohr**3. 1 2 3 1 0.135685D+02 2 0.412268D-04 0.135670D+02 3 0.228798D-03 0.314786D-03 0.130657D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.3989003435D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 1.3268514826D-04 Max difference in off-diagonal hyperpolarizabilities= 5.9703893305D-04 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.456840D+01 K= 2 block: 1 2 1 0.408115D+01 2 -0.457265D+01 -0.408377D+01 K= 3 block: 1 2 3 1 0.569762D+01 2 -0.594116D-04 0.569607D+01 3 0.718831D-03 0.253572D-02 0.400874D+02 Full mass-weighted force constant matrix: Low frequencies --- -27.3452 -10.3813 -3.1485 -0.0019 -0.0018 -0.0017 Low frequencies --- 496.4072 497.5599 694.0924 Diagonal vibrational polarizability: 5.9581879 5.9564888 2.9402793 Diagonal vibrational hyperpolarizability: 1.1814286 -1.0570899 4.2387638 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 -- 496.4072 497.5596 694.0923 Red. masses -- 13.7013 13.6976 13.5770 Frc consts -- 1.9892 1.9980 3.8538 IR Inten -- 2.5386 2.5591 12.6398 Raman Activ -- 1.1610 1.1609 1.6875 Depolar (P) -- 0.7500 0.7500 0.4386 Depolar (U) -- 0.8571 0.8571 0.6098 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.14 0.00 -0.14 -0.21 0.00 0.00 0.00 0.45 2 1 0.43 -0.29 0.00 -0.29 -0.43 0.00 0.00 0.00 0.47 3 9 0.19 -0.36 0.06 0.43 0.30 0.01 -0.30 0.31 -0.10 4 9 0.17 0.44 -0.04 -0.37 0.27 0.05 0.41 0.10 -0.10 5 9 -0.52 0.02 -0.02 0.05 -0.41 -0.06 -0.12 -0.41 -0.10 4 5 6 A A A Frequencies -- 1149.6147 1181.4978 1182.0500 Red. masses -- 8.4649 4.1899 4.1755 Frc consts -- 6.5914 3.4461 3.4374 IR Inten -- 102.3227 239.0337 238.7030 Raman Activ -- 4.0395 3.1547 3.1618 Depolar (P) -- 0.0068 0.7500 0.7499 Depolar (U) -- 0.0134 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.63 0.32 0.27 0.00 -0.27 0.31 0.00 2 1 0.00 0.01 0.65 0.66 0.57 0.00 -0.57 0.66 0.00 3 9 0.13 -0.14 -0.15 -0.02 0.00 0.01 0.13 -0.14 -0.10 4 9 -0.18 -0.05 -0.15 -0.16 -0.05 -0.09 0.09 0.01 0.05 5 9 0.05 0.18 -0.14 -0.05 -0.15 0.09 -0.02 -0.10 0.06 7 8 9 A A A Frequencies -- 1430.7661 1430.9134 3148.0544 Red. masses -- 1.3226 1.3240 1.0898 Frc consts -- 1.5952 1.5972 6.3630 IR Inten -- 81.7485 82.0725 55.5881 Raman Activ -- 4.2655 4.2588 62.1648 Depolar (P) -- 0.7500 0.7500 0.2262 Depolar (U) -- 0.8571 0.8571 0.3689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.11 0.00 0.11 -0.12 0.00 0.00 0.00 -0.09 2 1 0.74 0.65 0.00 -0.65 0.74 0.00 0.00 0.00 1.00 3 9 0.01 0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 4 9 0.01 0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 5 9 0.01 0.01 0.01 -0.01 0.01 0.01 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 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 70.00303 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 176.58716 176.61725 322.24095 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) 0.49049 0.49040 0.26879 Rotational constants (GHZ): 10.22012 10.21837 5.60060 Zero-point vibrational energy 67056.4 (Joules/Mol) 16.02687 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 714.22 715.88 998.64 1654.04 1699.91 (Kelvin) 1700.70 2058.55 2058.76 4529.34 Zero-point correction= 0.025540 (Hartree/Particle) Thermal correction to Energy= 0.029010 Thermal correction to Enthalpy= 0.029955 Thermal correction to Gibbs Free Energy= -0.000594 Sum of electronic and zero-point Energies= -338.200402 Sum of electronic and thermal Energies= -338.196932 Sum of electronic and thermal Enthalpies= -338.195988 Sum of electronic and thermal Free Energies= -338.226536 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.204 10.180 64.294 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.655 Rotational 0.889 2.981 23.823 Vibrational 16.427 4.219 1.816 Vibration 1 0.852 1.258 0.667 Vibration 2 0.853 1.255 0.664 Q Log10(Q) Ln(Q) Total Bot 0.187519D+01 0.273044 0.628708 Total V=0 0.104907D+13 12.020805 27.678926 Vib (Bot) 0.226977D-11 -11.644019 -26.811344 Vib (Bot) 1 0.332140D+00 -0.478679 -1.102200 Vib (Bot) 2 0.331033D+00 -0.480128 -1.105536 Vib (V=0) 0.126982D+01 0.103741 0.238874 Vib (V=0) 1 0.110026D+01 0.041497 0.095550 Vib (V=0) 2 0.109965D+01 0.041255 0.094994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230213D+08 7.362130 16.951932 Rotational 0.358866D+05 4.554933 10.488121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437730 0.000015036 0.000010348 2 1 0.000138798 0.000000177 -0.000020205 3 9 0.000114535 -0.000124630 -0.000035760 4 9 0.000103323 0.000083365 0.000132327 5 9 0.000081073 0.000026052 -0.000086710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437730 RMS 0.000139391 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000438( 1) 0.000015( 6) 0.000010( 11) 2 H 0.000139( 2) 0.000000( 7) -0.000020( 12) 3 F 0.000115( 3) -0.000125( 8) -0.000036( 13) 4 F 0.000103( 4) 0.000083( 9) 0.000132( 14) 5 F 0.000081( 5) 0.000026( 10) -0.000087( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000437730 RMS 0.000139391 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 0.75033 Y1 0.00013 0.54669 Z1 -0.00006 -0.00002 0.54595 X2 -0.32482 0.00004 -0.00004 0.34983 Y2 0.00001 -0.05723 0.00000 -0.00002 0.06769 Z2 -0.00005 0.00000 -0.05724 0.00003 0.00000 X3 -0.14171 0.08785 0.00002 -0.00833 0.04184 Y3 0.09893 -0.24932 -0.00006 0.01144 -0.01798 Z3 0.00002 0.00000 -0.07675 0.00000 0.00000 X4 -0.14190 -0.04400 -0.07611 -0.00834 -0.02091 Y4 -0.04952 -0.12007 -0.07463 -0.00572 0.00376 Z4 -0.08573 -0.07479 -0.20597 -0.00991 -0.01257 X5 -0.14191 -0.04402 0.07620 -0.00835 -0.02092 Y5 -0.04954 -0.12006 0.07471 -0.00573 0.00376 Z5 0.08583 0.07481 -0.20600 0.00992 0.01257 Z2 X3 Y3 Z3 X4 Z2 0.06769 X3 0.00000 0.10593 Y3 -0.00001 -0.11340 0.37253 Z3 0.01100 -0.00004 0.00004 0.07553 X4 -0.03622 0.02206 0.00153 0.00861 0.10635 Y4 -0.01254 -0.00814 -0.05260 -0.04656 0.05668 Z4 -0.01073 0.00304 -0.03664 -0.00480 0.09817 X5 0.03624 0.02205 0.00151 -0.00859 0.02182 Y5 0.01255 -0.00815 -0.05263 0.04652 0.00671 Z5 -0.01073 -0.00303 0.03668 -0.00499 0.00555 Y4 Z4 X5 Y5 Z5 Y4 0.15004 Z4 0.12880 0.29837 X5 0.00671 -0.00556 0.10638 Y5 0.01888 -0.00480 0.05671 0.15005 Z5 0.00493 -0.07687 -0.09828 -0.12899 0.29858 Eigenvalues --- 0.09082 0.09101 0.19423 0.21325 0.21388 Eigenvalues --- 0.48377 0.79163 0.79244 1.03454 Angle between quadratic step and forces= 28.15 degrees. Linear search not attempted -- first point. TrRot= 0.000019 -0.000007 0.000007 -0.000004 -0.000011 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.64043 -0.00044 0.00000 -0.00047 -0.00045 0.63998 Y1 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00000 Z1 -0.00002 0.00001 0.00000 0.00008 0.00009 0.00007 X2 2.70501 0.00014 0.00000 -0.00001 0.00000 2.70501 Y2 -0.00012 0.00000 0.00000 0.00007 0.00005 -0.00007 Z2 0.00032 -0.00002 0.00000 -0.00011 -0.00008 0.00024 X3 -0.24245 0.00011 0.00000 0.00016 0.00019 -0.24226 Y3 2.37778 -0.00012 0.00000 -0.00010 -0.00011 2.37767 Z3 0.00025 -0.00004 0.00000 -0.00017 -0.00016 0.00009 X4 -0.24242 0.00010 0.00000 0.00013 0.00016 -0.24226 Y4 -1.18885 0.00008 0.00000 0.00016 0.00016 -1.18869 Z4 -2.05935 0.00013 0.00000 0.00022 0.00022 -2.05913 X5 -0.24264 0.00008 0.00000 0.00010 0.00009 -0.24255 Y5 -1.18891 0.00003 0.00000 -0.00011 -0.00012 -1.18902 Z5 2.05908 -0.00009 0.00000 -0.00008 -0.00007 2.05901 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.551505D-07 Optimization completed. -- Stationary point found. 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YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 3 minutes 38.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 00:04:06 2010.