Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ks4817\Desktop\3rdyearlab\KS_Cr(CO)6_opt_631g_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- Cr(CO)6 Optimization Freq ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 2.04671 O 0. 0. 3.2302 C 0. 2.04671 0. O 0. 3.2302 0. C 0. 0. -2.04671 O 0. 0. -3.2302 C 0. -2.04671 0. O 0. -3.2302 0. C -2.04671 0. 0. O -3.2302 0. 0. C 2.04671 0. 0. O 3.2302 0. 0. Cr 0. 0. 0. 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 2.046707 2 8 0 0.000000 0.000000 3.230199 3 6 0 0.000000 2.046707 0.000000 4 8 0 0.000000 3.230199 0.000000 5 6 0 0.000000 0.000000 -2.046707 6 8 0 0.000000 0.000000 -3.230199 7 6 0 0.000000 -2.046707 0.000000 8 8 0 0.000000 -3.230199 0.000000 9 6 0 -2.046707 0.000000 0.000000 10 8 0 -3.230199 0.000000 0.000000 11 6 0 2.046707 0.000000 0.000000 12 8 0 3.230199 0.000000 0.000000 13 24 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.183492 0.000000 3 C 2.894481 3.824029 0.000000 4 O 3.824029 4.568191 1.183492 0.000000 5 C 4.093414 5.276906 2.894481 3.824029 0.000000 6 O 5.276906 6.460398 3.824029 4.568191 1.183492 7 C 2.894481 3.824029 4.093414 5.276906 2.894481 8 O 3.824029 4.568191 5.276906 6.460398 3.824029 9 C 2.894481 3.824029 2.894481 3.824029 2.894481 10 O 3.824029 4.568191 3.824029 4.568191 3.824029 11 C 2.894481 3.824029 2.894481 3.824029 2.894481 12 O 3.824029 4.568191 3.824029 4.568191 3.824029 13 Cr 2.046707 3.230199 2.046707 3.230199 2.046707 6 7 8 9 10 6 O 0.000000 7 C 3.824029 0.000000 8 O 4.568191 1.183492 0.000000 9 C 3.824029 2.894481 3.824029 0.000000 10 O 4.568191 3.824029 4.568191 1.183492 0.000000 11 C 3.824029 2.894481 3.824029 4.093414 5.276906 12 O 4.568191 3.824029 4.568191 5.276906 6.460398 13 Cr 3.230199 2.046707 3.230199 2.046707 3.230199 11 12 13 11 C 0.000000 12 O 1.183492 0.000000 13 Cr 2.046707 3.230199 0.000000 Stoichiometry C6CrO6 Framework group OH[O(Cr),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 2.046707 2 8 0 0.000000 0.000000 3.230199 3 6 0 0.000000 2.046707 0.000000 4 8 0 0.000000 3.230199 0.000000 5 6 0 0.000000 0.000000 -2.046707 6 8 0 0.000000 0.000000 -3.230199 7 6 0 0.000000 -2.046707 0.000000 8 8 0 0.000000 -3.230199 0.000000 9 6 0 -2.046707 0.000000 0.000000 10 8 0 -3.230199 0.000000 0.000000 11 6 0 2.046707 0.000000 0.000000 12 8 0 3.230199 0.000000 0.000000 13 24 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5817995 0.5817995 0.5817995 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 24 14 D and up 1 329.2720539 -10.00000000 0.00000000 2 59.5487597 -57.94093980 0.00000000 2 14.8265966 -10.26232850 0.00000000 S - D 0 100.0260653 3.00000000 0.00000000 1 67.8468124 25.25345990 0.00000000 2 34.6771006 210.64723660 0.00000000 2 7.6757005 235.28195870 0.00000000 2 7.2077427 -152.53434610 0.00000000 P - D 0 47.9723321 5.00000000 0.00000000 1 59.6224873 5.63902660 0.00000000 2 26.0432600 164.83621980 0.00000000 2 6.5582692 106.01680180 0.00000000 2 6.1268236 -69.85854680 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1449000000D+01 -0.9746131246D-01 0.5496000000D+00 -0.3542048247D+00 0.1052000000D+00 0.1192073955D+01 S 3 1.00 0.000000000000 0.5361000000D+01 -0.3805688991D+00 0.1449000000D+01 0.7795624981D+00 0.5496000000D+00 0.4730776989D+00 S 1 1.00 0.000000000000 0.3640000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1642000000D+02 -0.4613969753D-01 0.1914000000D+01 0.6109964672D+00 0.6241000000D+00 0.4859634739D+00 P 1 1.00 0.000000000000 0.6300000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1900000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.2895000000D+02 0.3377870130D-01 0.7708000000D+01 0.1780345068D+00 0.2495000000D+01 0.4370008168D+00 0.7655000000D+00 0.5941795228D+00 D 1 1.00 0.000000000000 0.1889000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 755.1020074835 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6609. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 8.33D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 ExpMin= 1.90D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (A2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 2 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 6 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -766.329237730 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0683 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 190 NOA= 49 NOB= 49 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10067854D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6609. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=185796540. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.76D-14 8.33D-09 XBig12= 2.40D+02 7.36D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.76D-14 8.33D-09 XBig12= 3.62D+01 1.28D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 2.91D+00 5.18D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 1.32D-01 1.36D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 1.25D-01 1.04D-01. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 3.03D-02 4.07D-02. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 8.49D-04 6.28D-03. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 1.42D-05 8.87D-04. 12 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 6.21D-08 6.05D-05. 6 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 3.34D-10 4.49D-06. 2 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 1.73D-12 3.14D-07. 1 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 4.38D-15 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-15 Solved reduced A of dimension 117 with 12 vectors. Isotropic polarizability for W= 0.000000 122.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (A2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.25473 -19.25473 -19.25465 -19.25465 -19.25465 Alpha occ. eigenvalues -- -19.25464 -10.33328 -10.33328 -10.33328 -10.33328 Alpha occ. eigenvalues -- -10.33328 -10.33323 -2.89788 -1.84777 -1.84777 Alpha occ. eigenvalues -- -1.84777 -1.13719 -1.13664 -1.13664 -1.13664 Alpha occ. eigenvalues -- -1.13648 -1.13648 -0.60879 -0.57894 -0.57894 Alpha occ. eigenvalues -- -0.57894 -0.57548 -0.57548 -0.49694 -0.46974 Alpha occ. eigenvalues -- -0.46974 -0.46974 -0.46917 -0.46917 -0.46917 Alpha occ. eigenvalues -- -0.45742 -0.45742 -0.45742 -0.45272 -0.45272 Alpha occ. eigenvalues -- -0.45272 -0.43508 -0.43508 -0.41831 -0.41831 Alpha occ. eigenvalues -- -0.41831 -0.24742 -0.24742 -0.24742 Alpha virt. eigenvalues -- -0.07014 -0.07014 -0.07014 -0.04791 -0.04791 Alpha virt. eigenvalues -- -0.04791 -0.04007 -0.04007 -0.04007 -0.01367 Alpha virt. eigenvalues -- -0.01367 -0.00843 -0.00843 -0.00843 0.01485 Alpha virt. eigenvalues -- 0.01485 0.01485 0.03027 0.20149 0.20149 Alpha virt. eigenvalues -- 0.20149 0.29583 0.31073 0.31073 0.36141 Alpha virt. eigenvalues -- 0.36141 0.36141 0.44697 0.44697 0.44697 Alpha virt. eigenvalues -- 0.57272 0.57272 0.57272 0.59045 0.59045 Alpha virt. eigenvalues -- 0.59955 0.62573 0.62573 0.62573 0.63940 Alpha virt. eigenvalues -- 0.63940 0.63940 0.70239 0.70239 0.70239 Alpha virt. eigenvalues -- 0.78568 0.78568 0.78568 0.79957 0.80532 Alpha virt. eigenvalues -- 0.80532 0.85484 0.85484 0.85484 0.90505 Alpha virt. eigenvalues -- 0.94722 0.94722 0.94722 0.96606 0.96606 Alpha virt. eigenvalues -- 0.96606 1.01532 1.01532 1.03081 1.03081 Alpha virt. eigenvalues -- 1.03081 1.07087 1.07087 1.07087 1.08776 Alpha virt. eigenvalues -- 1.08776 1.08776 1.30888 1.30888 1.41887 Alpha virt. eigenvalues -- 1.48040 1.48040 1.48040 1.48067 1.48234 Alpha virt. eigenvalues -- 1.48234 1.48234 1.48292 1.48292 1.48580 Alpha virt. eigenvalues -- 1.49134 1.49134 1.49134 1.49922 1.49922 Alpha virt. eigenvalues -- 1.49922 1.50521 1.50521 1.50521 1.53326 Alpha virt. eigenvalues -- 1.53326 1.69629 1.69629 1.69629 1.71800 Alpha virt. eigenvalues -- 1.71800 1.71800 1.78640 1.78640 1.90742 Alpha virt. eigenvalues -- 1.90952 1.90952 1.91223 1.92120 1.92120 Alpha virt. eigenvalues -- 1.92120 1.92338 1.92338 1.92338 1.96430 Alpha virt. eigenvalues -- 1.96430 2.34459 2.34459 2.34459 2.40686 Alpha virt. eigenvalues -- 2.53772 2.53772 2.53772 2.54378 2.54378 Alpha virt. eigenvalues -- 2.54378 2.54960 2.54960 2.54960 2.61840 Alpha virt. eigenvalues -- 2.61840 2.61840 2.75906 2.75906 2.91607 Alpha virt. eigenvalues -- 2.95939 2.95939 2.95939 2.99702 2.99702 Alpha virt. eigenvalues -- 33.25221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797385 0.600344 0.002307 -0.000847 -0.008818 0.000012 2 O 0.600344 7.659622 -0.000847 0.000007 0.000012 0.000000 3 C 0.002307 -0.000847 4.797385 0.600344 0.002307 -0.000847 4 O -0.000847 0.000007 0.600344 7.659622 -0.000847 0.000007 5 C -0.008818 0.000012 0.002307 -0.000847 4.797385 0.600344 6 O 0.000012 0.000000 -0.000847 0.000007 0.600344 7.659622 7 C 0.002307 -0.000847 -0.008818 0.000012 0.002307 -0.000847 8 O -0.000847 0.000007 0.000012 0.000000 -0.000847 0.000007 9 C 0.002307 -0.000847 0.002307 -0.000847 0.002307 -0.000847 10 O -0.000847 0.000007 -0.000847 0.000007 -0.000847 0.000007 11 C 0.002307 -0.000847 0.002307 -0.000847 0.002307 -0.000847 12 O -0.000847 0.000007 -0.000847 0.000007 -0.000847 0.000007 13 Cr 0.267384 -0.004231 0.267384 -0.004231 0.267384 -0.004231 7 8 9 10 11 12 1 C 0.002307 -0.000847 0.002307 -0.000847 0.002307 -0.000847 2 O -0.000847 0.000007 -0.000847 0.000007 -0.000847 0.000007 3 C -0.008818 0.000012 0.002307 -0.000847 0.002307 -0.000847 4 O 0.000012 0.000000 -0.000847 0.000007 -0.000847 0.000007 5 C 0.002307 -0.000847 0.002307 -0.000847 0.002307 -0.000847 6 O -0.000847 0.000007 -0.000847 0.000007 -0.000847 0.000007 7 C 4.797385 0.600344 0.002307 -0.000847 0.002307 -0.000847 8 O 0.600344 7.659622 -0.000847 0.000007 -0.000847 0.000007 9 C 0.002307 -0.000847 4.797385 0.600344 -0.008818 0.000012 10 O -0.000847 0.000007 0.600344 7.659622 0.000012 0.000000 11 C 0.002307 -0.000847 -0.008818 0.000012 4.797385 0.600344 12 O -0.000847 0.000007 0.000012 0.000000 0.600344 7.659622 13 Cr 0.267384 -0.004231 0.267384 -0.004231 0.267384 -0.004231 13 1 C 0.267384 2 O -0.004231 3 C 0.267384 4 O -0.004231 5 C 0.267384 6 O -0.004231 7 C 0.267384 8 O -0.004231 9 C 0.267384 10 O -0.004231 11 C 0.267384 12 O -0.004231 13 Cr 12.933870 Mulliken charges: 1 1 C 0.337851 2 O -0.252387 3 C 0.337851 4 O -0.252387 5 C 0.337851 6 O -0.252387 7 C 0.337851 8 O -0.252387 9 C 0.337851 10 O -0.252387 11 C 0.337851 12 O -0.252387 13 Cr -0.512786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.337851 2 O -0.252387 3 C 0.337851 4 O -0.252387 5 C 0.337851 6 O -0.252387 7 C 0.337851 8 O -0.252387 9 C 0.337851 10 O -0.252387 11 C 0.337851 12 O -0.252387 13 Cr -0.512786 APT charges: 1 1 C 1.129829 2 O -0.763000 3 C 1.129829 4 O -0.763000 5 C 1.129829 6 O -0.763000 7 C 1.129829 8 O -0.763000 9 C 1.129829 10 O -0.763000 11 C 1.129829 12 O -0.763000 13 Cr -2.200974 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.129829 2 O -0.763000 3 C 1.129829 4 O -0.763000 5 C 1.129829 6 O -0.763000 7 C 1.129829 8 O -0.763000 9 C 1.129829 10 O -0.763000 11 C 1.129829 12 O -0.763000 13 Cr -2.200974 Electronic spatial extent (au): = 2512.5964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.1809 YY= -83.1809 ZZ= -83.1809 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1104.6446 YYYY= -1104.6446 ZZZZ= -1104.6446 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.3928 XXZZ= -317.3928 YYZZ= -317.3928 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.551020074835D+02 E-N=-3.295644968392D+03 KE= 7.173181647453D+02 Symmetry AG KE= 3.174230165955D+02 Symmetry B1G KE= 1.493378594969D+01 Symmetry B2G KE= 1.493378594969D+01 Symmetry B3G KE= 1.493378594969D+01 Symmetry AU KE= 6.010576459665D-33 Symmetry B1U KE= 1.183645967669D+02 Symmetry B2U KE= 1.183645967669D+02 Symmetry B3U KE= 1.183645967669D+02 Exact polarizability: 122.136 0.000 122.136 0.000 0.000 122.136 Approx polarizability: 241.658 0.000 241.658 0.000 0.000 241.658 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6609. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 -0.0007 87.4022 87.4022 87.4022 Low frequencies --- 130.3934 130.3934 130.3934 Diagonal vibrational polarizability: 54.5831995 54.5832008 54.5831995 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 T2U T2U T2U Frequencies -- 130.3934 130.3934 130.3934 Red. masses -- 14.9799 14.9799 14.9799 Frc consts -- 0.1501 0.1501 0.1501 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.25 0.00 0.00 0.00 0.25 0.00 2 8 -0.01 0.00 0.00 0.43 0.00 0.00 0.00 0.43 0.00 3 6 0.01 0.00 0.25 -0.25 0.00 0.01 0.00 0.00 0.00 4 8 0.01 0.00 0.43 -0.43 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.25 0.00 0.00 0.00 0.25 0.00 6 8 -0.01 0.00 0.00 0.43 0.00 0.00 0.00 0.43 0.00 7 6 0.01 0.00 0.25 -0.25 0.00 0.01 0.00 0.00 0.00 8 8 0.01 0.00 0.43 -0.43 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.25 0.00 0.00 -0.01 0.00 -0.25 0.00 10 8 0.00 0.00 -0.43 0.00 0.00 -0.01 0.00 -0.43 0.00 11 6 0.00 0.00 -0.25 0.00 0.00 -0.01 0.00 -0.25 0.00 12 8 0.00 0.00 -0.43 0.00 0.00 -0.01 0.00 -0.43 0.00 13 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 150.4969 150.4969 150.4969 Red. masses -- 15.1001 15.1001 15.1001 Frc consts -- 0.2015 0.2015 0.2015 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.24 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 2 8 0.00 -0.44 0.00 0.00 0.01 0.00 -0.44 0.00 0.00 3 6 0.00 0.00 -0.24 -0.24 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.44 -0.44 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.24 0.00 0.00 0.00 0.00 0.24 0.00 0.00 6 8 0.00 0.44 0.00 0.00 -0.01 0.00 0.44 0.00 0.00 7 6 0.00 0.00 0.24 0.24 0.00 0.00 0.00 0.00 0.00 8 8 0.01 0.00 0.44 0.44 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.24 0.00 0.00 0.00 0.24 10 8 0.00 0.01 0.00 0.00 0.44 0.00 0.00 0.00 0.44 11 6 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 -0.24 12 8 0.00 -0.01 0.00 0.00 -0.44 0.00 0.00 0.00 -0.44 13 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T1U T1U T1U Frequencies -- 166.4165 166.4165 166.4165 Red. masses -- 14.8739 14.8739 14.8739 Frc consts -- 0.2427 0.2427 0.2427 IR Inten -- 14.1188 14.1188 14.1188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.38 0.11 0.00 -0.03 0.00 0.11 0.00 2 8 -0.03 0.00 -0.37 0.31 0.00 -0.03 0.00 0.31 0.00 3 6 -0.01 0.00 0.11 0.11 0.00 0.01 0.00 -0.38 0.00 4 8 -0.03 0.00 0.31 0.31 0.00 0.03 0.00 -0.37 0.00 5 6 -0.01 0.00 -0.38 0.11 0.00 -0.03 0.00 0.11 0.00 6 8 -0.03 0.00 -0.37 0.31 0.00 -0.03 0.00 0.31 0.00 7 6 -0.01 0.00 0.11 0.11 0.00 0.01 0.00 -0.38 0.00 8 8 -0.03 0.00 0.31 0.31 0.00 0.03 0.00 -0.37 0.00 9 6 0.03 0.00 0.11 -0.38 0.00 0.01 0.00 0.11 0.00 10 8 0.03 0.00 0.31 -0.37 0.00 0.03 0.00 0.31 0.00 11 6 0.03 0.00 0.11 -0.38 0.00 0.01 0.00 0.11 0.00 12 8 0.03 0.00 0.31 -0.37 0.00 0.03 0.00 0.31 0.00 13 24 0.01 0.00 -0.08 -0.08 0.00 -0.01 0.00 -0.08 0.00 10 11 12 A1G EG EG Frequencies -- 245.0121 252.2422 252.2422 Red. masses -- 14.0405 14.0009 14.0009 Frc consts -- 0.4966 0.5249 0.5249 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.29 0.00 0.00 -0.21 0.00 0.00 0.35 2 8 0.00 0.00 -0.29 0.00 0.00 -0.21 0.00 0.00 0.35 3 6 0.00 -0.29 0.00 0.00 0.41 0.00 0.00 0.01 0.00 4 8 0.00 -0.29 0.00 0.00 0.41 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.29 0.00 0.00 0.21 0.00 0.00 -0.35 6 8 0.00 0.00 0.29 0.00 0.00 0.21 0.00 0.00 -0.35 7 6 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 -0.01 0.00 8 8 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 -0.01 0.00 9 6 0.29 0.00 0.00 0.20 0.00 0.00 0.36 0.00 0.00 10 8 0.29 0.00 0.00 0.20 0.00 0.00 0.36 0.00 0.00 11 6 -0.29 0.00 0.00 -0.20 0.00 0.00 -0.36 0.00 0.00 12 8 -0.29 0.00 0.00 -0.20 0.00 0.00 -0.36 0.00 0.00 13 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 T1U T1U T1U Frequencies -- 299.2883 299.2883 299.2883 Red. masses -- 24.9427 24.9427 24.9427 Frc consts -- 1.3164 1.3164 1.3164 IR Inten -- 70.9196 70.9196 70.9196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 -0.13 0.00 0.01 0.00 -0.13 0.00 2 8 -0.01 0.00 0.30 0.26 0.00 0.01 0.00 0.26 0.00 3 6 0.00 0.00 -0.13 -0.13 0.01 0.00 0.00 0.32 0.00 4 8 -0.01 0.00 0.26 0.26 0.01 0.01 0.00 0.30 0.00 5 6 0.00 0.00 0.32 -0.13 0.00 0.01 0.00 -0.13 0.00 6 8 -0.01 0.00 0.30 0.26 0.00 0.01 0.00 0.26 0.00 7 6 0.00 0.00 -0.13 -0.13 0.01 0.00 0.00 0.32 0.00 8 8 -0.01 0.00 0.26 0.26 0.01 0.01 0.00 0.30 0.00 9 6 -0.01 0.00 -0.13 0.32 0.00 0.00 -0.01 -0.13 0.00 10 8 -0.01 0.00 0.26 0.30 0.00 0.01 0.00 0.26 0.00 11 6 -0.01 0.00 -0.13 0.32 0.00 0.00 -0.01 -0.13 0.00 12 8 -0.01 0.00 0.26 0.30 0.00 0.01 0.00 0.26 0.00 13 24 0.02 0.00 -0.53 -0.53 -0.01 -0.02 0.01 -0.53 0.00 16 17 18 T1G T1G T1G Frequencies -- 476.2567 476.2567 476.2568 Red. masses -- 12.7363 12.7363 12.7363 Frc consts -- 1.7021 1.7021 1.7021 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.45 0.00 0.00 -0.01 0.00 0.45 0.00 0.00 2 8 0.00 -0.21 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 3 6 0.01 0.00 -0.45 0.45 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.21 -0.21 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.45 0.00 0.00 0.01 0.00 -0.45 0.00 0.00 6 8 0.00 0.21 0.00 0.00 0.00 0.00 0.21 0.00 0.00 7 6 -0.01 0.00 0.45 -0.45 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 -0.21 0.21 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.45 0.00 0.00 0.00 0.45 10 8 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 -0.21 11 6 0.00 -0.01 0.00 0.00 -0.45 0.00 0.00 0.00 -0.45 12 8 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.21 13 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2G T2G T2G Frequencies -- 589.1813 589.1813 589.1813 Red. masses -- 12.5583 12.5583 12.5583 Frc consts -- 2.5685 2.5685 2.5685 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.46 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 2 8 0.00 0.19 0.00 0.00 0.00 0.00 0.19 0.00 0.00 3 6 0.00 0.00 -0.46 -0.46 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.19 0.19 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.46 0.00 0.00 0.00 0.00 0.46 0.00 0.00 6 8 0.00 -0.19 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 7 6 0.00 0.00 0.46 0.46 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 -0.19 -0.19 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.46 10 8 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 -0.19 11 6 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 -0.46 12 8 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.19 13 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 T2U T2U T2U Frequencies -- 589.4755 589.4755 589.4755 Red. masses -- 12.6427 12.6427 12.6427 Frc consts -- 2.5883 2.5883 2.5883 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.46 0.00 0.00 0.00 -0.46 0.00 2 8 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.20 0.00 3 6 0.00 0.00 0.46 -0.46 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.20 0.20 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.46 0.00 0.00 0.00 -0.46 0.00 6 8 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.20 0.00 7 6 0.00 0.00 0.46 -0.46 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 -0.20 0.20 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 0.46 0.00 10 8 0.00 0.00 0.20 0.00 0.00 0.00 0.00 -0.20 0.00 11 6 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 0.46 0.00 12 8 0.00 0.00 0.20 0.00 0.00 0.00 0.00 -0.20 0.00 13 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 T1U T1U T1U Frequencies -- 665.4123 665.4123 665.4123 Red. masses -- 14.2118 14.2118 14.2118 Frc consts -- 3.7075 3.7075 3.7075 IR Inten -- 114.0743 114.0743 114.0743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.46 0.00 2 8 0.00 0.00 -0.01 -0.17 0.00 0.00 0.00 -0.17 0.00 3 6 0.00 0.00 0.46 0.46 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.17 -0.17 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.46 0.00 6 8 0.00 0.00 -0.01 -0.17 0.00 0.00 0.00 -0.17 0.00 7 6 0.00 0.00 0.46 0.46 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 -0.17 -0.17 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.46 0.00 10 8 0.00 0.00 -0.17 -0.01 0.00 0.00 0.00 -0.17 0.00 11 6 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.46 0.00 12 8 0.00 0.00 -0.17 -0.01 0.00 0.00 0.00 -0.17 0.00 13 24 0.00 0.00 -0.21 -0.21 0.00 0.00 0.00 -0.21 0.00 28 29 30 T1U T1U T1U Frequencies -- 1824.3920 1824.3920 1824.3920 Red. masses -- 13.4851 13.4851 13.4851 Frc consts -- 26.4448 26.4448 26.4448 IR Inten -- 1561.2966 1561.2966 1561.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.40 2 8 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 -0.30 3 6 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.40 6 8 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 -0.30 7 6 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.40 0.00 0.00 0.40 0.00 0.00 10 8 0.00 0.00 0.00 -0.30 0.00 0.00 -0.31 0.00 0.00 11 6 0.00 0.00 0.00 0.40 0.00 0.00 0.40 0.00 0.00 12 8 0.00 0.00 0.00 -0.30 0.00 0.00 -0.31 0.00 0.00 13 24 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 31 32 33 EG EG A1G Frequencies -- 1836.5445 1836.5445 1916.7430 Red. masses -- 13.4356 13.4356 13.3994 Frc consts -- 26.6999 26.6999 29.0043 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.46 0.00 0.00 0.33 2 8 0.00 0.00 -0.05 0.00 0.00 0.34 0.00 0.00 -0.24 3 6 0.00 -0.43 0.00 0.00 0.17 0.00 0.00 0.33 0.00 4 8 0.00 0.32 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.46 0.00 0.00 -0.33 6 8 0.00 0.00 0.05 0.00 0.00 -0.34 0.00 0.00 0.24 7 6 0.00 0.43 0.00 0.00 -0.17 0.00 0.00 -0.33 0.00 8 8 0.00 -0.32 0.00 0.00 0.13 0.00 0.00 0.24 0.00 9 6 -0.36 0.00 0.00 -0.29 0.00 0.00 -0.33 0.00 0.00 10 8 0.27 0.00 0.00 0.22 0.00 0.00 0.24 0.00 0.00 11 6 0.36 0.00 0.00 0.29 0.00 0.00 0.33 0.00 0.00 12 8 -0.27 0.00 0.00 -0.22 0.00 0.00 -0.24 0.00 0.00 13 24 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 24 and mass 51.94051 Molecular mass: 219.91000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3101.998663101.998663101.99866 X -0.50727 0.86179 0.00000 Y 0.86179 0.50727 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02792 0.02792 0.02792 Rotational constants (GHZ): 0.58180 0.58180 0.58180 Zero-point vibrational energy 125687.2 (Joules/Mol) 30.03997 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 187.61 187.61 187.61 216.53 216.53 (Kelvin) 216.53 239.44 239.44 239.44 352.52 362.92 362.92 430.61 430.61 430.61 685.23 685.23 685.23 847.70 847.70 847.70 848.12 848.12 848.12 957.38 957.38 957.38 2624.89 2624.89 2624.89 2642.37 2642.37 2757.76 Zero-point correction= 0.047872 (Hartree/Particle) Thermal correction to Energy= 0.061346 Thermal correction to Enthalpy= 0.062291 Thermal correction to Gibbs Free Energy= 0.011328 Sum of electronic and zero-point Energies= -766.281366 Sum of electronic and thermal Energies= -766.267891 Sum of electronic and thermal Enthalpies= -766.266947 Sum of electronic and thermal Free Energies= -766.317910 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.496 46.458 107.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.067 Rotational 0.889 2.981 25.453 Vibrational 36.718 40.497 39.741 Vibration 1 0.612 1.923 2.940 Vibration 2 0.612 1.923 2.940 Vibration 3 0.612 1.923 2.940 Vibration 4 0.618 1.902 2.666 Vibration 5 0.618 1.902 2.666 Vibration 6 0.618 1.902 2.666 Vibration 7 0.624 1.884 2.476 Vibration 8 0.624 1.884 2.476 Vibration 9 0.624 1.884 2.476 Vibration 10 0.660 1.771 1.766 Vibration 11 0.664 1.759 1.715 Vibration 12 0.664 1.759 1.715 Vibration 13 0.692 1.675 1.421 Vibration 14 0.692 1.675 1.421 Vibration 15 0.692 1.675 1.421 Vibration 16 0.833 1.303 0.720 Vibration 17 0.833 1.303 0.720 Vibration 18 0.833 1.303 0.720 Vibration 19 0.946 1.055 0.469 Vibration 20 0.946 1.055 0.469 Vibration 21 0.946 1.055 0.469 Vibration 22 0.947 1.054 0.468 Vibration 23 0.947 1.054 0.468 Vibration 24 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.615951D-05 -5.210454 -11.997514 Total V=0 0.644130D+17 16.808973 38.704091 Vib (Bot) 0.589693D-18 -18.229374 -41.974686 Vib (Bot) 1 0.156331D+01 0.194045 0.446805 Vib (Bot) 2 0.156331D+01 0.194045 0.446805 Vib (Bot) 3 0.156331D+01 0.194045 0.446805 Vib (Bot) 4 0.134714D+01 0.129412 0.297981 Vib (Bot) 5 0.134714D+01 0.129412 0.297981 Vib (Bot) 6 0.134714D+01 0.129412 0.297981 Vib (Bot) 7 0.121238D+01 0.083637 0.192582 Vib (Bot) 8 0.121238D+01 0.083637 0.192582 Vib (Bot) 9 0.121238D+01 0.083637 0.192582 Vib (Bot) 10 0.798447D+00 -0.097754 -0.225087 Vib (Bot) 11 0.772922D+00 -0.111864 -0.257577 Vib (Bot) 12 0.772922D+00 -0.111864 -0.257577 Vib (Bot) 13 0.635684D+00 -0.196758 -0.453053 Vib (Bot) 14 0.635684D+00 -0.196758 -0.453053 Vib (Bot) 15 0.635684D+00 -0.196758 -0.453053 Vib (Bot) 16 0.352294D+00 -0.453094 -1.043288 Vib (Bot) 17 0.352294D+00 -0.453094 -1.043288 Vib (Bot) 18 0.352294D+00 -0.453094 -1.043288 Vib (Bot) 19 0.256252D+00 -0.591333 -1.361595 Vib (Bot) 20 0.256252D+00 -0.591333 -1.361595 Vib (Bot) 21 0.256252D+00 -0.591333 -1.361595 Vib (Bot) 22 0.256047D+00 -0.591680 -1.362392 Vib (Bot) 23 0.256047D+00 -0.591680 -1.362392 Vib (Bot) 24 0.256047D+00 -0.591680 -1.362392 Vib (V=0) 0.616670D+04 3.790053 8.726920 Vib (V=0) 1 0.214132D+01 0.330682 0.761423 Vib (V=0) 2 0.214132D+01 0.330682 0.761423 Vib (V=0) 3 0.214132D+01 0.330682 0.761423 Vib (V=0) 4 0.193693D+01 0.287115 0.661106 Vib (V=0) 5 0.193693D+01 0.287115 0.661106 Vib (V=0) 6 0.193693D+01 0.287115 0.661106 Vib (V=0) 7 0.181143D+01 0.258022 0.594118 Vib (V=0) 8 0.181143D+01 0.258022 0.594118 Vib (V=0) 9 0.181143D+01 0.258022 0.594118 Vib (V=0) 10 0.144208D+01 0.158990 0.366087 Vib (V=0) 11 0.142055D+01 0.152456 0.351043 Vib (V=0) 12 0.142055D+01 0.152456 0.351043 Vib (V=0) 13 0.130876D+01 0.116860 0.269081 Vib (V=0) 14 0.130876D+01 0.116860 0.269081 Vib (V=0) 15 0.130876D+01 0.116860 0.269081 Vib (V=0) 16 0.111165D+01 0.045967 0.105842 Vib (V=0) 17 0.111165D+01 0.045967 0.105842 Vib (V=0) 18 0.111165D+01 0.045967 0.105842 Vib (V=0) 19 0.106184D+01 0.026059 0.060004 Vib (V=0) 20 0.106184D+01 0.026059 0.060004 Vib (V=0) 21 0.106184D+01 0.026059 0.060004 Vib (V=0) 22 0.106175D+01 0.026021 0.059916 Vib (V=0) 23 0.106175D+01 0.026021 0.059916 Vib (V=0) 24 0.106175D+01 0.026021 0.059916 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.128181D+09 8.107823 18.668952 Rotational 0.814887D+05 4.911098 11.308220 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.046459618 2 8 0.000000000 0.000000000 -0.074119424 3 6 0.000000000 0.046459614 0.000000000 4 8 0.000000000 -0.074119420 0.000000000 5 6 0.000000000 0.000000000 -0.046459618 6 8 0.000000000 0.000000000 0.074119424 7 6 0.000000000 -0.046459614 0.000000000 8 8 0.000000000 0.074119420 0.000000000 9 6 -0.046459618 0.000000000 0.000000000 10 8 0.074119424 0.000000000 0.000000000 11 6 0.046459618 0.000000000 0.000000000 12 8 -0.074119424 0.000000000 0.000000000 13 24 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.074119424 RMS 0.034311211 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. ITU= 0 Eigenvalues --- 0.00963 0.00963 0.00963 0.01293 0.01293 Eigenvalues --- 0.01293 0.01549 0.01549 0.01549 0.03189 Eigenvalues --- 0.03370 0.03370 0.09018 0.09018 0.09018 Eigenvalues --- 0.11172 0.11172 0.11172 0.16715 0.16715 Eigenvalues --- 0.16715 0.16863 0.16863 0.16863 0.34488 Eigenvalues --- 0.34488 0.34488 1.73288 1.73288 1.73288 Eigenvalues --- 1.75056 1.75056 1.90130 Quadratic step=1.561D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.435D-01. Angle between NR and scaled steps= 15.77 degrees. Angle between quadratic step and forces= 56.80 degrees. ClnCor: largest displacement from symmetrization is 2.34D-09 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.86772 0.04646 0.00000 -0.05138 -0.05138 3.81633 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 6.10419 -0.07412 0.00000 -0.11160 -0.11160 5.99259 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.86772 0.04646 0.00000 -0.05138 -0.05138 3.81633 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 6.10419 -0.07412 0.00000 -0.11160 -0.11160 5.99259 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -3.86772 -0.04646 0.00000 0.05138 0.05138 -3.81633 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -6.10419 0.07412 0.00000 0.11160 0.11160 -5.99259 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.86772 -0.04646 0.00000 0.05138 0.05138 -3.81633 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -6.10419 0.07412 0.00000 0.11160 0.11160 -5.99259 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -3.86772 -0.04646 0.00000 0.05138 0.05138 -3.81633 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -6.10419 0.07412 0.00000 0.11160 0.11160 -5.99259 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 3.86772 0.04646 0.00000 -0.05138 -0.05138 3.81633 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 6.10419 -0.07412 0.00000 -0.11160 -0.11160 5.99259 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 20:38:13 2019.