Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7292. 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 14-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\ny517_V2_OptnFreq.ch k Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity pseudo=read gfinput ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- V(CO)6 Opt2 ----------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 V -0.24768 0.0774 0. C 1.72232 0.0774 0. O 3.04232 0.0774 0. C -0.24768 2.0474 0. O -0.24768 3.3674 0. C -2.21768 0.0774 0. O -3.53768 0.0774 0. C -0.24768 0.0774 1.97 O -0.24768 0.0774 3.29 C -0.24768 -1.8926 0. O -0.24768 -3.2126 0. C -0.24768 0.0774 -1.97 O -0.24768 0.0774 -3.29 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.97 estimate D2E/DX2 ! ! R2 R(1,4) 1.97 estimate D2E/DX2 ! ! R3 R(1,6) 1.97 estimate D2E/DX2 ! ! R4 R(1,8) 1.97 estimate D2E/DX2 ! ! R5 R(1,10) 1.97 estimate D2E/DX2 ! ! R6 R(1,12) 1.97 estimate D2E/DX2 ! ! R7 R(2,3) 1.32 estimate D2E/DX2 ! ! R8 R(4,5) 1.32 estimate D2E/DX2 ! ! R9 R(6,7) 1.32 estimate D2E/DX2 ! ! R10 R(8,9) 1.32 estimate D2E/DX2 ! ! R11 R(10,11) 1.32 estimate D2E/DX2 ! ! R12 R(12,13) 1.32 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,12) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,12) 90.0 estimate D2E/DX2 ! ! A8 A(6,1,8) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(6,1,12) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,12) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,6,4,-1) 180.0 estimate D2E/DX2 ! ! A14 L(4,1,10,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(8,1,12,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,3,5,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,4,5,3,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,6,7,5,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,8,9,3,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,10,11,3,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,12,13,3,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,6,4,-2) 180.0 estimate D2E/DX2 ! ! A23 L(4,1,10,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(8,1,12,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,3,5,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,4,5,3,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,6,7,5,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,8,9,3,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,10,11,3,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,12,13,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,12,4) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,10,8) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,12,10) 90.0 estimate D2E/DX2 ! ! D5 D(4,1,8,6) 90.0 estimate D2E/DX2 ! ! D6 D(4,1,12,6) -90.0 estimate D2E/DX2 ! ! D7 D(6,1,10,8) -90.0 estimate D2E/DX2 ! ! D8 D(6,1,12,10) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.247678 0.077399 0.000000 2 6 0 1.722322 0.077399 0.000000 3 8 0 3.042322 0.077399 0.000000 4 6 0 -0.247678 2.047399 0.000000 5 8 0 -0.247678 3.367399 0.000000 6 6 0 -2.217678 0.077399 0.000000 7 8 0 -3.537678 0.077399 0.000000 8 6 0 -0.247678 0.077399 1.970000 9 8 0 -0.247678 0.077399 3.290000 10 6 0 -0.247678 -1.892601 0.000000 11 8 0 -0.247678 -3.212601 0.000000 12 6 0 -0.247678 0.077399 -1.970000 13 8 0 -0.247678 0.077399 -3.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.970000 0.000000 3 O 3.290000 1.320000 0.000000 4 C 1.970000 2.786001 3.834710 0.000000 5 O 3.290000 3.834710 4.652763 1.320000 0.000000 6 C 1.970000 3.940000 5.260000 2.786001 3.834710 7 O 3.290000 5.260000 6.580000 3.834710 4.652763 8 C 1.970000 2.786001 3.834710 2.786001 3.834710 9 O 3.290000 3.834710 4.652763 3.834710 4.652763 10 C 1.970000 2.786001 3.834710 3.940000 5.260000 11 O 3.290000 3.834710 4.652763 5.260000 6.580000 12 C 1.970000 2.786001 3.834710 2.786001 3.834710 13 O 3.290000 3.834710 4.652763 3.834710 4.652763 6 7 8 9 10 6 C 0.000000 7 O 1.320000 0.000000 8 C 2.786001 3.834710 0.000000 9 O 3.834710 4.652763 1.320000 0.000000 10 C 2.786001 3.834710 2.786001 3.834710 0.000000 11 O 3.834710 4.652763 3.834710 4.652763 1.320000 12 C 2.786001 3.834710 3.940000 5.260000 2.786001 13 O 3.834710 4.652763 5.260000 6.580000 3.834710 11 12 13 11 O 0.000000 12 C 3.834710 0.000000 13 O 4.652763 1.320000 0.000000 Stoichiometry C6O6V(1-) Framework group OH[O(V),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 23 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.970000 3 8 0 0.000000 0.000000 3.290000 4 6 0 0.000000 1.970000 0.000000 5 8 0 0.000000 3.290000 0.000000 6 6 0 0.000000 0.000000 -1.970000 7 8 0 0.000000 0.000000 -3.290000 8 6 0 -1.970000 0.000000 0.000000 9 8 0 -3.290000 0.000000 0.000000 10 6 0 0.000000 -1.970000 0.000000 11 8 0 0.000000 -3.290000 0.000000 12 6 0 1.970000 0.000000 0.000000 13 8 0 3.290000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5750750 0.5750750 0.5750750 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 23 13 D and up 1 296.4487582 -10.00000000 0.00000000 2 53.5015052 -54.89098080 0.00000000 2 13.3204510 -9.70105860 0.00000000 S - D 0 93.2193654 3.00000000 0.00000000 1 71.1029567 22.53456890 0.00000000 2 33.8766993 216.56340090 0.00000000 2 6.8691200 252.68225380 0.00000000 2 6.4804722 -176.26716540 0.00000000 P - D 0 52.0953977 5.00000000 0.00000000 1 65.6778411 5.70035550 0.00000000 2 27.4703764 182.90542740 0.00000000 2 6.2352020 117.27562260 0.00000000 2 5.8139909 -78.58291340 0.00000000 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1493000000D+01 -0.6092219511D-01 0.5570000000D+00 -0.3977911095D+00 0.9750000000D-01 0.1189133888D+01 S 3 1.00 0.000000000000 0.4590000000D+01 -0.4277302118D+00 0.1493000000D+01 0.7069691196D+00 0.5570000000D+00 0.5895813163D+00 S 1 1.00 0.000000000000 0.3420000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1376000000D+02 -0.4823120145D-01 0.1712000000D+01 0.6141161185D+00 0.5587000000D+00 0.4838342146D+00 P 1 1.00 0.000000000000 0.5900000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1800000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.2570000000D+02 0.3310329953D-01 0.6530000000D+01 0.1795752975D+00 0.2078000000D+01 0.4373061938D+00 0.6243000000D+00 0.5984859915D+00 D 1 1.00 0.000000000000 0.1542000000D+00 0.1000000000D+01 **** 2 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 **** 3 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 **** 4 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 **** 5 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 **** 6 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 **** 7 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 **** 8 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 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 728.8317143570 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= 6537. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 3.08D-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= 1.80D-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) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (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. SCF Done: E(RB3LYP) = -751.269422763 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0649 ********************************************************************** 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) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (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 -- -19.08289 -19.08289 -19.08281 -19.08281 -19.08281 Alpha occ. eigenvalues -- -19.08278 -10.19297 -10.19297 -10.19293 -10.19293 Alpha occ. eigenvalues -- -10.19293 -10.19289 -2.50721 -1.54736 -1.54736 Alpha occ. eigenvalues -- -1.54736 -0.90310 -0.90215 -0.90215 -0.90215 Alpha occ. eigenvalues -- -0.90189 -0.90189 -0.47363 -0.42604 -0.42604 Alpha occ. eigenvalues -- -0.42604 -0.42372 -0.42372 -0.32292 -0.28479 Alpha occ. eigenvalues -- -0.28479 -0.28296 -0.28296 -0.28296 -0.27681 Alpha occ. eigenvalues -- -0.27681 -0.27681 -0.25700 -0.25700 -0.25700 Alpha occ. eigenvalues -- -0.25089 -0.25089 -0.25089 -0.23939 -0.23939 Alpha occ. eigenvalues -- -0.23939 -0.10018 -0.10018 -0.10018 Alpha virt. eigenvalues -- 0.05004 0.05004 0.05004 0.06842 0.06842 Alpha virt. eigenvalues -- 0.06842 0.11207 0.11207 0.11207 0.12141 Alpha virt. eigenvalues -- 0.12141 0.12141 0.12925 0.12925 0.12925 Alpha virt. eigenvalues -- 0.15653 0.15931 0.15931 0.31027 0.31027 Alpha virt. eigenvalues -- 0.31027 0.39309 0.44688 0.44688 0.44688 Alpha virt. eigenvalues -- 0.44771 0.44771 0.59612 0.59612 0.61464 Alpha virt. eigenvalues -- 0.61464 0.61464 0.72519 0.72519 0.72519 Alpha virt. eigenvalues -- 0.73196 0.73196 0.73196 0.74121 0.74121 Alpha virt. eigenvalues -- 0.74121 0.74198 0.86887 0.86887 0.86887 Alpha virt. eigenvalues -- 0.91170 0.94935 0.94935 0.94935 0.99673 Alpha virt. eigenvalues -- 0.99673 1.00066 1.00066 1.00066 1.03610 Alpha virt. eigenvalues -- 1.09130 1.09130 1.09130 1.11187 1.11187 Alpha virt. eigenvalues -- 1.11187 1.11833 1.11833 1.12417 1.12417 Alpha virt. eigenvalues -- 1.12417 1.21709 1.21709 1.21709 1.21916 Alpha virt. eigenvalues -- 1.21916 1.21916 1.43590 1.43590 1.54972 Alpha virt. eigenvalues -- 1.57961 1.57961 1.57961 1.61673 1.61673 Alpha virt. eigenvalues -- 1.61673 1.64636 1.64636 1.64636 1.67305 Alpha virt. eigenvalues -- 1.67305 1.67305 1.68485 1.69020 1.69020 Alpha virt. eigenvalues -- 1.69651 1.71922 1.71922 1.71922 1.79797 Alpha virt. eigenvalues -- 1.79797 1.79797 1.81592 1.81592 1.85628 Alpha virt. eigenvalues -- 1.85628 1.85628 1.95719 1.95719 2.01124 Alpha virt. eigenvalues -- 2.01449 2.01449 2.01850 2.02710 2.02710 Alpha virt. eigenvalues -- 2.02710 2.04482 2.04482 2.04482 2.10591 Alpha virt. eigenvalues -- 2.10591 2.28081 2.28081 2.28081 2.33467 Alpha virt. eigenvalues -- 2.54546 2.54546 2.54546 2.54621 2.54621 Alpha virt. eigenvalues -- 2.54621 2.56460 2.56460 2.56460 2.63876 Alpha virt. eigenvalues -- 2.63876 2.63876 2.65659 2.65659 3.00334 Alpha virt. eigenvalues -- 3.03088 3.03088 3.03088 3.08921 3.08921 Alpha virt. eigenvalues -- 47.00068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 V 12.182219 0.259582 -0.017656 0.259582 -0.017656 0.259582 2 C 0.259582 4.881791 0.504859 0.004799 -0.001399 -0.012459 3 O -0.017656 0.504859 7.931949 -0.001399 0.000009 0.000038 4 C 0.259582 0.004799 -0.001399 4.881791 0.504859 0.004799 5 O -0.017656 -0.001399 0.000009 0.504859 7.931949 -0.001399 6 C 0.259582 -0.012459 0.000038 0.004799 -0.001399 4.881791 7 O -0.017656 0.000038 0.000000 -0.001399 0.000009 0.504859 8 C 0.259582 0.004799 -0.001399 0.004799 -0.001399 0.004799 9 O -0.017656 -0.001399 0.000009 -0.001399 0.000009 -0.001399 10 C 0.259582 0.004799 -0.001399 -0.012459 0.000038 0.004799 11 O -0.017656 -0.001399 0.000009 0.000038 0.000000 -0.001399 12 C 0.259582 0.004799 -0.001399 0.004799 -0.001399 0.004799 13 O -0.017656 -0.001399 0.000009 -0.001399 0.000009 -0.001399 7 8 9 10 11 12 1 V -0.017656 0.259582 -0.017656 0.259582 -0.017656 0.259582 2 C 0.000038 0.004799 -0.001399 0.004799 -0.001399 0.004799 3 O 0.000000 -0.001399 0.000009 -0.001399 0.000009 -0.001399 4 C -0.001399 0.004799 -0.001399 -0.012459 0.000038 0.004799 5 O 0.000009 -0.001399 0.000009 0.000038 0.000000 -0.001399 6 C 0.504859 0.004799 -0.001399 0.004799 -0.001399 0.004799 7 O 7.931949 -0.001399 0.000009 -0.001399 0.000009 -0.001399 8 C -0.001399 4.881791 0.504859 0.004799 -0.001399 -0.012459 9 O 0.000009 0.504859 7.931949 -0.001399 0.000009 0.000038 10 C -0.001399 0.004799 -0.001399 4.881791 0.504859 0.004799 11 O 0.000009 -0.001399 0.000009 0.504859 7.931949 -0.001399 12 C -0.001399 -0.012459 0.000038 0.004799 -0.001399 4.881791 13 O 0.000009 0.000038 0.000000 -0.001399 0.000009 0.504859 13 1 V -0.017656 2 C -0.001399 3 O 0.000009 4 C -0.001399 5 O 0.000009 6 C -0.001399 7 O 0.000009 8 C 0.000038 9 O 0.000000 10 C -0.001399 11 O 0.000009 12 C 0.504859 13 O 7.931949 Mulliken charges: 1 1 V -0.633778 2 C 0.352591 3 O -0.413628 4 C 0.352591 5 O -0.413628 6 C 0.352591 7 O -0.413628 8 C 0.352591 9 O -0.413628 10 C 0.352591 11 O -0.413628 12 C 0.352591 13 O -0.413628 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 V -0.633778 2 C 0.352591 3 O -0.413628 4 C 0.352591 5 O -0.413628 6 C 0.352591 7 O -0.413628 8 C 0.352591 9 O -0.413628 10 C 0.352591 11 O -0.413628 12 C 0.352591 13 O -0.413628 Electronic spatial extent (au): = 2587.2393 Charge= -1.0000 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= -104.4402 YY= -104.4402 ZZ= -104.4402 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= -1342.3335 YYYY= -1342.3335 ZZZZ= -1342.3335 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -343.9427 XXZZ= -343.9427 YYZZ= -343.9427 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.288317143570D+02 E-N=-3.220519975303D+03 KE= 7.054746158716D+02 Symmetry AG KE= 3.157742541951D+02 Symmetry B1G KE= 1.268523873723D+01 Symmetry B2G KE= 1.268523873723D+01 Symmetry B3G KE= 1.268523873723D+01 Symmetry AU KE= 4.471214388047D-33 Symmetry B1U KE= 1.172148818216D+02 Symmetry B2U KE= 1.172148818216D+02 Symmetry B3U KE= 1.172148818216D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6537. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 23 0.000000000 0.000000000 0.000000000 2 6 0.185337305 0.000000000 0.000000000 3 8 -0.195421370 0.000000000 0.000000000 4 6 0.000000000 0.185337305 0.000000000 5 8 0.000000000 -0.195421370 0.000000000 6 6 -0.185337305 0.000000000 0.000000000 7 8 0.195421370 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.185337305 9 8 0.000000000 0.000000000 -0.195421370 10 6 0.000000000 -0.185337305 0.000000000 11 8 0.000000000 0.195421370 0.000000000 12 6 0.000000000 0.000000000 -0.185337305 13 8 0.000000000 0.000000000 0.195421370 ------------------------------------------------------------------- Cartesian Forces: Max 0.195421370 RMS 0.105640485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.195421370 RMS 0.067786016 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.08851 0.09204 0.11054 Eigenvalues --- 0.11731 0.12530 0.13943 0.13943 0.15218 Eigenvalues --- 0.15218 0.15218 0.15218 0.15218 0.15218 Eigenvalues --- 0.19990 0.25000 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.61931 RFO step: Lambda=-2.61590373D-01 EMin= 2.75002694D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.04703447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.37D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72276 -0.01008 0.00000 -0.01337 -0.01337 3.70939 R2 3.72276 -0.01008 0.00000 -0.01337 -0.01337 3.70939 R3 3.72276 -0.01008 0.00000 -0.01337 -0.01337 3.70939 R4 3.72276 -0.01008 0.00000 -0.01337 -0.01337 3.70939 R5 3.72276 -0.01008 0.00000 -0.01337 -0.01337 3.70939 R6 3.72276 -0.01008 0.00000 -0.01337 -0.01337 3.70939 R7 2.49444 -0.19542 0.00000 -0.12174 -0.12174 2.37270 R8 2.49444 -0.19542 0.00000 -0.12174 -0.12174 2.37270 R9 2.49444 -0.19542 0.00000 -0.12174 -0.12174 2.37270 R10 2.49444 -0.19542 0.00000 -0.12174 -0.12174 2.37270 R11 2.49444 -0.19542 0.00000 -0.12174 -0.12174 2.37270 R12 2.49444 -0.19542 0.00000 -0.12174 -0.12174 2.37270 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.195421 0.000450 NO RMS Force 0.067786 0.000300 NO Maximum Displacement 0.135116 0.001800 NO RMS Displacement 0.047034 0.001200 NO Predicted change in Energy=-1.159367D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.247678 0.077399 0.000000 2 6 0 1.715245 0.077399 0.000000 3 8 0 2.970821 0.077399 0.000000 4 6 0 -0.247678 2.040322 0.000000 5 8 0 -0.247678 3.295899 0.000000 6 6 0 -2.210601 0.077399 0.000000 7 8 0 -3.466177 0.077399 0.000000 8 6 0 -0.247678 0.077399 1.962923 9 8 0 -0.247678 0.077399 3.218499 10 6 0 -0.247678 -1.885523 0.000000 11 8 0 -0.247678 -3.141100 0.000000 12 6 0 -0.247678 0.077399 -1.962923 13 8 0 -0.247678 0.077399 -3.218499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.962923 0.000000 3 O 3.218499 1.255577 0.000000 4 C 1.962923 2.775992 3.769855 0.000000 5 O 3.218499 3.769855 4.551646 1.255577 0.000000 6 C 1.962923 3.925845 5.181422 2.775992 3.769855 7 O 3.218499 5.181422 6.436999 3.769855 4.551646 8 C 1.962923 2.775992 3.769855 2.775992 3.769855 9 O 3.218499 3.769855 4.551646 3.769855 4.551646 10 C 1.962923 2.775992 3.769855 3.925845 5.181422 11 O 3.218499 3.769855 4.551646 5.181422 6.436999 12 C 1.962923 2.775992 3.769855 2.775992 3.769855 13 O 3.218499 3.769855 4.551646 3.769855 4.551646 6 7 8 9 10 6 C 0.000000 7 O 1.255577 0.000000 8 C 2.775992 3.769855 0.000000 9 O 3.769855 4.551646 1.255577 0.000000 10 C 2.775992 3.769855 2.775992 3.769855 0.000000 11 O 3.769855 4.551646 3.769855 4.551646 1.255577 12 C 2.775992 3.769855 3.925845 5.181422 2.775992 13 O 3.769855 4.551646 5.181422 6.436999 3.769855 11 12 13 11 O 0.000000 12 C 3.769855 0.000000 13 O 4.551646 1.255577 0.000000 Stoichiometry C6O6V(1-) Framework group OH[O(V),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 23 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.962923 3 8 0 0.000000 0.000000 3.218499 4 6 0 0.000000 1.962923 0.000000 5 8 0 0.000000 3.218499 0.000000 6 6 0 0.000000 0.000000 -1.962923 7 8 0 0.000000 0.000000 -3.218499 8 6 0 -1.962923 0.000000 0.000000 9 8 0 -3.218499 0.000000 0.000000 10 6 0 0.000000 -1.962923 0.000000 11 8 0 0.000000 -3.218499 0.000000 12 6 0 1.962923 0.000000 0.000000 13 8 0 3.218499 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5961798 0.5961798 0.5961798 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 743.2446814702 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= 6645. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 3.02D-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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\ny517_V2_OptnFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (EG) (EG) (A1G) (A1G) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) ExpMin= 1.80D-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. 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. SCF Done: E(RB3LYP) = -751.394339494 A.U. after 10 cycles NFock= 10 Conv=0.88D-09 -V/T= 2.0635 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6645. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 23 0.000000000 0.000000000 0.000000000 2 6 0.133699189 0.000000000 0.000000000 3 8 -0.139905012 0.000000000 0.000000000 4 6 0.000000000 0.133699189 0.000000000 5 8 0.000000000 -0.139905012 0.000000000 6 6 -0.133699189 0.000000000 0.000000000 7 8 0.139905012 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.133699189 9 8 0.000000000 0.000000000 -0.139905012 10 6 0.000000000 -0.133699189 0.000000000 11 8 0.000000000 0.139905012 0.000000000 12 6 0.000000000 0.000000000 -0.133699189 13 8 0.000000000 0.000000000 0.139905012 ------------------------------------------------------------------- Cartesian Forces: Max 0.139905012 RMS 0.075903669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139905012 RMS 0.048512173 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.25D-01 DEPred=-1.16D-01 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.08851 0.09204 0.11054 Eigenvalues --- 0.11731 0.12530 0.13943 0.13943 0.15218 Eigenvalues --- 0.15218 0.15218 0.15218 0.15218 0.15319 Eigenvalues --- 0.19990 0.25000 0.45512 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.61931 RFO step: Lambda=-1.36674358D-03 EMin= 2.75002694D-02 Quartic linear search produced a step of 1.43540. Iteration 1 RMS(Cart)= 0.05524875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.53D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70939 -0.00621 -0.01920 0.03828 0.01908 3.72847 R2 3.70939 -0.00621 -0.01920 0.03828 0.01908 3.72847 R3 3.70939 -0.00621 -0.01920 0.03828 0.01908 3.72847 R4 3.70939 -0.00621 -0.01920 0.03828 0.01908 3.72847 R5 3.70939 -0.00621 -0.01920 0.03828 0.01908 3.72847 R6 3.70939 -0.00621 -0.01920 0.03828 0.01908 3.72847 R7 2.37270 -0.13991 -0.17475 -0.00268 -0.17743 2.19527 R8 2.37270 -0.13991 -0.17475 -0.00268 -0.17743 2.19527 R9 2.37270 -0.13991 -0.17475 -0.00268 -0.17743 2.19527 R10 2.37270 -0.13991 -0.17475 -0.00268 -0.17743 2.19527 R11 2.37270 -0.13991 -0.17475 -0.00268 -0.17743 2.19527 R12 2.37270 -0.13991 -0.17475 -0.00268 -0.17743 2.19527 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.139905 0.000450 NO RMS Force 0.048512 0.000300 NO Maximum Displacement 0.158344 0.001800 NO RMS Displacement 0.055249 0.001200 NO Predicted change in Energy=-1.054508D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.247678 0.077399 0.000000 2 6 0 1.725343 0.077399 0.000000 3 8 0 2.887030 0.077399 0.000000 4 6 0 -0.247678 2.050420 0.000000 5 8 0 -0.247678 3.212107 0.000000 6 6 0 -2.220699 0.077399 0.000000 7 8 0 -3.382386 0.077399 0.000000 8 6 0 -0.247678 0.077399 1.973021 9 8 0 -0.247678 0.077399 3.134708 10 6 0 -0.247678 -1.895622 0.000000 11 8 0 -0.247678 -3.057308 0.000000 12 6 0 -0.247678 0.077399 -1.973021 13 8 0 -0.247678 0.077399 -3.134708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.973021 0.000000 3 O 3.134708 1.161687 0.000000 4 C 1.973021 2.790273 3.703944 0.000000 5 O 3.134708 3.703944 4.433146 1.161687 0.000000 6 C 1.973021 3.946042 5.107729 2.790273 3.703944 7 O 3.134708 5.107729 6.269415 3.703944 4.433146 8 C 1.973021 2.790273 3.703944 2.790273 3.703944 9 O 3.134708 3.703944 4.433146 3.703944 4.433146 10 C 1.973021 2.790273 3.703944 3.946042 5.107729 11 O 3.134708 3.703944 4.433146 5.107729 6.269415 12 C 1.973021 2.790273 3.703944 2.790273 3.703944 13 O 3.134708 3.703944 4.433146 3.703944 4.433146 6 7 8 9 10 6 C 0.000000 7 O 1.161687 0.000000 8 C 2.790273 3.703944 0.000000 9 O 3.703944 4.433146 1.161687 0.000000 10 C 2.790273 3.703944 2.790273 3.703944 0.000000 11 O 3.703944 4.433146 3.703944 4.433146 1.161687 12 C 2.790273 3.703944 3.946042 5.107729 2.790273 13 O 3.703944 4.433146 5.107729 6.269415 3.703944 11 12 13 11 O 0.000000 12 C 3.703944 0.000000 13 O 4.433146 1.161687 0.000000 Stoichiometry C6O6V(1-) Framework group OH[O(V),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 23 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.973021 3 8 0 0.000000 0.000000 3.134708 4 6 0 0.000000 1.973021 0.000000 5 8 0 0.000000 3.134708 0.000000 6 6 0 0.000000 0.000000 -1.973021 7 8 0 0.000000 0.000000 -3.134708 8 6 0 -1.973021 0.000000 0.000000 9 8 0 -3.134708 0.000000 0.000000 10 6 0 0.000000 -1.973021 0.000000 11 8 0 0.000000 -3.134708 0.000000 12 6 0 1.973021 0.000000 0.000000 13 8 0 3.134708 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6196832 0.6196832 0.6196832 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 760.7661601604 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= 1486 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 3.25D-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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\ny517_V2_OptnFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (A2G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (EG) (EG) (A1G) (A1G) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) ExpMin= 1.80D-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. 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. SCF Done: E(RB3LYP) = -751.472456287 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0605 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 23 0.000000000 0.000000000 0.000000000 2 6 -0.013895511 0.000000000 0.000000000 3 8 0.008307061 0.000000000 0.000000000 4 6 0.000000000 -0.013895511 0.000000000 5 8 0.000000000 0.008307061 0.000000000 6 6 0.013895511 0.000000000 0.000000000 7 8 -0.008307061 0.000000000 0.000000000 8 6 0.000000000 0.000000000 -0.013895511 9 8 0.000000000 0.000000000 0.008307061 10 6 0.000000000 0.013895511 0.000000000 11 8 0.000000000 -0.008307061 0.000000000 12 6 0.000000000 0.000000000 0.013895511 13 8 0.000000000 0.000000000 -0.008307061 ------------------------------------------------------------------- Cartesian Forces: Max 0.013895511 RMS 0.006349954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008307061 RMS 0.003468222 Search for a local minimum. Step number 3 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.81D-02 DEPred=-1.05D-01 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 8.4853D-01 1.3113D+00 Trust test= 7.41D-01 RLast= 4.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.08851 0.09204 0.11054 Eigenvalues --- 0.11731 0.12530 0.13943 0.13943 0.15218 Eigenvalues --- 0.15218 0.15218 0.15218 0.15218 0.15336 Eigenvalues --- 0.19990 0.25000 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.83808 RFO step: Lambda=-1.11972634D-03 EMin= 2.75002694D-02 Quartic linear search produced a step of -0.04508. Iteration 1 RMS(Cart)= 0.01555973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72847 -0.00559 -0.00086 -0.03471 -0.03557 3.69290 R2 3.72847 -0.00559 -0.00086 -0.03471 -0.03557 3.69290 R3 3.72847 -0.00559 -0.00086 -0.03471 -0.03557 3.69290 R4 3.72847 -0.00559 -0.00086 -0.03471 -0.03557 3.69290 R5 3.72847 -0.00559 -0.00086 -0.03471 -0.03557 3.69290 R6 3.72847 -0.00559 -0.00086 -0.03471 -0.03557 3.69290 R7 2.19527 0.00831 0.00800 0.00014 0.00814 2.20341 R8 2.19527 0.00831 0.00800 0.00014 0.00814 2.20341 R9 2.19527 0.00831 0.00800 0.00014 0.00814 2.20341 R10 2.19527 0.00831 0.00800 0.00014 0.00814 2.20341 R11 2.19527 0.00831 0.00800 0.00014 0.00814 2.20341 R12 2.19527 0.00831 0.00800 0.00014 0.00814 2.20341 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.008307 0.000450 NO RMS Force 0.003468 0.000300 NO Maximum Displacement 0.035568 0.001800 NO RMS Displacement 0.015560 0.001200 NO Predicted change in Energy=-8.823795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.247678 0.077399 0.000000 2 6 0 1.706521 0.077399 0.000000 3 8 0 2.872514 0.077399 0.000000 4 6 0 -0.247678 2.031598 0.000000 5 8 0 -0.247678 3.197591 0.000000 6 6 0 -2.201877 0.077399 0.000000 7 8 0 -3.367870 0.077399 0.000000 8 6 0 -0.247678 0.077399 1.954199 9 8 0 -0.247678 0.077399 3.120192 10 6 0 -0.247678 -1.876800 0.000000 11 8 0 -0.247678 -3.042793 0.000000 12 6 0 -0.247678 0.077399 -1.954199 13 8 0 -0.247678 0.077399 -3.120192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.954199 0.000000 3 O 3.120192 1.165993 0.000000 4 C 1.954199 2.763655 3.681643 0.000000 5 O 3.120192 3.681643 4.412618 1.165993 0.000000 6 C 1.954199 3.908398 5.074391 2.763655 3.681643 7 O 3.120192 5.074391 6.240384 3.681643 4.412618 8 C 1.954199 2.763655 3.681643 2.763655 3.681643 9 O 3.120192 3.681643 4.412618 3.681643 4.412618 10 C 1.954199 2.763655 3.681643 3.908398 5.074391 11 O 3.120192 3.681643 4.412618 5.074391 6.240384 12 C 1.954199 2.763655 3.681643 2.763655 3.681643 13 O 3.120192 3.681643 4.412618 3.681643 4.412618 6 7 8 9 10 6 C 0.000000 7 O 1.165993 0.000000 8 C 2.763655 3.681643 0.000000 9 O 3.681643 4.412618 1.165993 0.000000 10 C 2.763655 3.681643 2.763655 3.681643 0.000000 11 O 3.681643 4.412618 3.681643 4.412618 1.165993 12 C 2.763655 3.681643 3.908398 5.074391 2.763655 13 O 3.681643 4.412618 5.074391 6.240384 3.681643 11 12 13 11 O 0.000000 12 C 3.681643 0.000000 13 O 4.412618 1.165993 0.000000 Stoichiometry C6O6V(1-) Framework group OH[O(V),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 23 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.954199 3 8 0 0.000000 0.000000 3.120192 4 6 0 0.000000 1.954199 0.000000 5 8 0 0.000000 3.120192 0.000000 6 6 0 0.000000 0.000000 -1.954199 7 8 0 0.000000 0.000000 -3.120192 8 6 0 -1.954199 0.000000 0.000000 9 8 0 -3.120192 0.000000 0.000000 10 6 0 0.000000 -1.954199 0.000000 11 8 0 0.000000 -3.120192 0.000000 12 6 0 1.954199 0.000000 0.000000 13 8 0 3.120192 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6268756 0.6268756 0.6268756 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 764.6041373847 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= 1486 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 2.95D-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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\ny517_V2_OptnFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (A2G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (EG) (EG) (A1G) (A1G) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) ExpMin= 1.80D-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. 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. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -751.473284517 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0605 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 23 0.000000000 0.000000000 0.000000000 2 6 -0.000160903 0.000000000 0.000000000 3 8 -0.000037317 0.000000000 0.000000000 4 6 0.000000000 -0.000160903 0.000000000 5 8 0.000000000 -0.000037317 0.000000000 6 6 0.000160903 0.000000000 0.000000000 7 8 0.000037317 0.000000000 0.000000000 8 6 0.000000000 0.000000000 -0.000160903 9 8 0.000000000 0.000000000 -0.000037317 10 6 0.000000000 0.000160903 0.000000000 11 8 0.000000000 0.000037317 0.000000000 12 6 0.000000000 0.000000000 0.000160903 13 8 0.000000000 0.000000000 0.000037317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160903 RMS 0.000064786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198220 RMS 0.000069872 Search for a local minimum. Step number 4 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.28D-04 DEPred=-8.82D-04 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 1.4270D+00 2.6813D-01 Trust test= 9.39D-01 RLast= 8.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.08851 0.09204 0.11054 Eigenvalues --- 0.11731 0.12530 0.13943 0.13943 0.14672 Eigenvalues --- 0.15218 0.15218 0.15218 0.15218 0.15218 Eigenvalues --- 0.19990 0.25000 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.94240 RFO step: Lambda=-5.48499789D-07 EMin= 2.75002694D-02 Quartic linear search produced a step of 0.02510. Iteration 1 RMS(Cart)= 0.00066048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.76D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69290 -0.00020 -0.00089 -0.00042 -0.00131 3.69159 R2 3.69290 -0.00020 -0.00089 -0.00042 -0.00131 3.69159 R3 3.69290 -0.00020 -0.00089 -0.00042 -0.00131 3.69159 R4 3.69290 -0.00020 -0.00089 -0.00042 -0.00131 3.69159 R5 3.69290 -0.00020 -0.00089 -0.00042 -0.00131 3.69159 R6 3.69290 -0.00020 -0.00089 -0.00042 -0.00131 3.69159 R7 2.20341 -0.00004 0.00020 -0.00027 -0.00007 2.20334 R8 2.20341 -0.00004 0.00020 -0.00027 -0.00007 2.20334 R9 2.20341 -0.00004 0.00020 -0.00027 -0.00007 2.20334 R10 2.20341 -0.00004 0.00020 -0.00027 -0.00007 2.20334 R11 2.20341 -0.00004 0.00020 -0.00027 -0.00007 2.20334 R12 2.20341 -0.00004 0.00020 -0.00027 -0.00007 2.20334 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001382 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-8.128116D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9542 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.9542 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.9542 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.9542 -DE/DX = -0.0002 ! ! R5 R(1,10) 1.9542 -DE/DX = -0.0002 ! ! R6 R(1,12) 1.9542 -DE/DX = -0.0002 ! ! R7 R(2,3) 1.166 -DE/DX = 0.0 ! ! R8 R(4,5) 1.166 -DE/DX = 0.0 ! ! R9 R(6,7) 1.166 -DE/DX = 0.0 ! ! R10 R(8,9) 1.166 -DE/DX = 0.0 ! ! R11 R(10,11) 1.166 -DE/DX = 0.0 ! ! R12 R(12,13) 1.166 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,12) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,10) 90.0 -DE/DX = 0.0 ! ! A10 A(6,1,12) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,6,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(8,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,5,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,3,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,6,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(8,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,5,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,3,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,12,4) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,10,8) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) 90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) 90.0 -DE/DX = 0.0 ! ! D6 D(4,1,12,6) -90.0 -DE/DX = 0.0 ! ! D7 D(6,1,10,8) -90.0 -DE/DX = 0.0 ! ! D8 D(6,1,12,10) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.247678 0.077399 0.000000 2 6 0 1.706521 0.077399 0.000000 3 8 0 2.872514 0.077399 0.000000 4 6 0 -0.247678 2.031598 0.000000 5 8 0 -0.247678 3.197591 0.000000 6 6 0 -2.201877 0.077399 0.000000 7 8 0 -3.367870 0.077399 0.000000 8 6 0 -0.247678 0.077399 1.954199 9 8 0 -0.247678 0.077399 3.120192 10 6 0 -0.247678 -1.876800 0.000000 11 8 0 -0.247678 -3.042793 0.000000 12 6 0 -0.247678 0.077399 -1.954199 13 8 0 -0.247678 0.077399 -3.120192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.954199 0.000000 3 O 3.120192 1.165993 0.000000 4 C 1.954199 2.763655 3.681643 0.000000 5 O 3.120192 3.681643 4.412618 1.165993 0.000000 6 C 1.954199 3.908398 5.074391 2.763655 3.681643 7 O 3.120192 5.074391 6.240384 3.681643 4.412618 8 C 1.954199 2.763655 3.681643 2.763655 3.681643 9 O 3.120192 3.681643 4.412618 3.681643 4.412618 10 C 1.954199 2.763655 3.681643 3.908398 5.074391 11 O 3.120192 3.681643 4.412618 5.074391 6.240384 12 C 1.954199 2.763655 3.681643 2.763655 3.681643 13 O 3.120192 3.681643 4.412618 3.681643 4.412618 6 7 8 9 10 6 C 0.000000 7 O 1.165993 0.000000 8 C 2.763655 3.681643 0.000000 9 O 3.681643 4.412618 1.165993 0.000000 10 C 2.763655 3.681643 2.763655 3.681643 0.000000 11 O 3.681643 4.412618 3.681643 4.412618 1.165993 12 C 2.763655 3.681643 3.908398 5.074391 2.763655 13 O 3.681643 4.412618 5.074391 6.240384 3.681643 11 12 13 11 O 0.000000 12 C 3.681643 0.000000 13 O 4.412618 1.165993 0.000000 Stoichiometry C6O6V(1-) Framework group OH[O(V),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 23 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.954199 3 8 0 0.000000 0.000000 3.120192 4 6 0 0.000000 1.954199 0.000000 5 8 0 0.000000 3.120192 0.000000 6 6 0 0.000000 0.000000 -1.954199 7 8 0 0.000000 0.000000 -3.120192 8 6 0 -1.954199 0.000000 0.000000 9 8 0 -3.120192 0.000000 0.000000 10 6 0 0.000000 -1.954199 0.000000 11 8 0 0.000000 -3.120192 0.000000 12 6 0 1.954199 0.000000 0.000000 13 8 0 3.120192 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6268756 0.6268756 0.6268756 ********************************************************************** 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) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (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 -- -19.06467 -19.06467 -19.06461 -19.06461 -19.06461 Alpha occ. eigenvalues -- -19.06458 -10.13697 -10.13697 -10.13693 -10.13693 Alpha occ. eigenvalues -- -10.13693 -10.13689 -2.44534 -1.48674 -1.48674 Alpha occ. eigenvalues -- -1.48674 -0.96542 -0.96456 -0.96456 -0.96456 Alpha occ. eigenvalues -- -0.96428 -0.96428 -0.43383 -0.40234 -0.40234 Alpha occ. eigenvalues -- -0.40234 -0.39998 -0.39998 -0.32191 -0.30116 Alpha occ. eigenvalues -- -0.30116 -0.30116 -0.29821 -0.29821 -0.29821 Alpha occ. eigenvalues -- -0.28551 -0.28551 -0.28551 -0.27966 -0.27966 Alpha occ. eigenvalues -- -0.27966 -0.26102 -0.26102 -0.23070 -0.23070 Alpha occ. eigenvalues -- -0.23070 -0.04990 -0.04990 -0.04990 Alpha virt. eigenvalues -- 0.11588 0.11588 0.11588 0.12445 0.12445 Alpha virt. eigenvalues -- 0.12445 0.13795 0.13795 0.13795 0.16940 Alpha virt. eigenvalues -- 0.18742 0.18742 0.18742 0.19540 0.19540 Alpha virt. eigenvalues -- 0.19540 0.23105 0.23105 0.32584 0.32584 Alpha virt. eigenvalues -- 0.32584 0.46414 0.46414 0.53322 0.57744 Alpha virt. eigenvalues -- 0.57744 0.57744 0.62493 0.62493 0.62493 Alpha virt. eigenvalues -- 0.75172 0.75172 0.75172 0.79123 0.79123 Alpha virt. eigenvalues -- 0.79123 0.79123 0.79123 0.79483 0.82474 Alpha virt. eigenvalues -- 0.82474 0.82474 0.88187 0.88187 0.88187 Alpha virt. eigenvalues -- 0.94254 0.97588 0.97588 0.97641 0.97641 Alpha virt. eigenvalues -- 0.97641 1.01868 1.01868 1.01868 1.06950 Alpha virt. eigenvalues -- 1.09320 1.09320 1.09320 1.12015 1.12015 Alpha virt. eigenvalues -- 1.12015 1.14437 1.14437 1.14437 1.15307 Alpha virt. eigenvalues -- 1.15307 1.26799 1.26799 1.26799 1.27647 Alpha virt. eigenvalues -- 1.27647 1.27647 1.55706 1.55706 1.64476 Alpha virt. eigenvalues -- 1.65158 1.65652 1.65652 1.65667 1.65667 Alpha virt. eigenvalues -- 1.65667 1.66225 1.66706 1.66706 1.66706 Alpha virt. eigenvalues -- 1.68837 1.68837 1.68837 1.69875 1.69875 Alpha virt. eigenvalues -- 1.69875 1.72521 1.72521 1.72521 1.80504 Alpha virt. eigenvalues -- 1.80504 1.92677 1.92677 1.92677 1.93117 Alpha virt. eigenvalues -- 1.93117 1.93117 1.97917 1.97917 2.09013 Alpha virt. eigenvalues -- 2.09515 2.09515 2.10122 2.11356 2.11356 Alpha virt. eigenvalues -- 2.11356 2.13903 2.13903 2.13903 2.22653 Alpha virt. eigenvalues -- 2.22653 2.55003 2.55003 2.55003 2.61389 Alpha virt. eigenvalues -- 2.72952 2.72952 2.72952 2.73671 2.73671 Alpha virt. eigenvalues -- 2.73671 2.75096 2.75096 2.75096 2.80974 Alpha virt. eigenvalues -- 2.80974 2.80974 2.89530 2.89530 3.14513 Alpha virt. eigenvalues -- 3.17011 3.17011 3.17011 3.23450 3.23450 Alpha virt. eigenvalues -- 49.85414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 V 12.224892 0.300085 -0.014661 0.300085 -0.014661 0.300085 2 C 0.300085 4.755843 0.609448 0.007205 -0.001848 -0.013246 3 O -0.014661 0.609448 7.749268 -0.001848 0.000028 0.000048 4 C 0.300085 0.007205 -0.001848 4.755843 0.609448 0.007205 5 O -0.014661 -0.001848 0.000028 0.609448 7.749268 -0.001848 6 C 0.300085 -0.013246 0.000048 0.007205 -0.001848 4.755843 7 O -0.014661 0.000048 0.000000 -0.001848 0.000028 0.609448 8 C 0.300085 0.007205 -0.001848 0.007205 -0.001848 0.007205 9 O -0.014661 -0.001848 0.000028 -0.001848 0.000028 -0.001848 10 C 0.300085 0.007205 -0.001848 -0.013246 0.000048 0.007205 11 O -0.014661 -0.001848 0.000028 0.000048 0.000000 -0.001848 12 C 0.300085 0.007205 -0.001848 0.007205 -0.001848 0.007205 13 O -0.014661 -0.001848 0.000028 -0.001848 0.000028 -0.001848 7 8 9 10 11 12 1 V -0.014661 0.300085 -0.014661 0.300085 -0.014661 0.300085 2 C 0.000048 0.007205 -0.001848 0.007205 -0.001848 0.007205 3 O 0.000000 -0.001848 0.000028 -0.001848 0.000028 -0.001848 4 C -0.001848 0.007205 -0.001848 -0.013246 0.000048 0.007205 5 O 0.000028 -0.001848 0.000028 0.000048 0.000000 -0.001848 6 C 0.609448 0.007205 -0.001848 0.007205 -0.001848 0.007205 7 O 7.749268 -0.001848 0.000028 -0.001848 0.000028 -0.001848 8 C -0.001848 4.755843 0.609448 0.007205 -0.001848 -0.013246 9 O 0.000028 0.609448 7.749268 -0.001848 0.000028 0.000048 10 C -0.001848 0.007205 -0.001848 4.755843 0.609448 0.007205 11 O 0.000028 -0.001848 0.000028 0.609448 7.749268 -0.001848 12 C -0.001848 -0.013246 0.000048 0.007205 -0.001848 4.755843 13 O 0.000028 0.000048 0.000000 -0.001848 0.000028 0.609448 13 1 V -0.014661 2 C -0.001848 3 O 0.000028 4 C -0.001848 5 O 0.000028 6 C -0.001848 7 O 0.000028 8 C 0.000048 9 O 0.000000 10 C -0.001848 11 O 0.000028 12 C 0.609448 13 O 7.749268 Mulliken charges: 1 1 V -0.937434 2 C 0.326393 3 O -0.336821 4 C 0.326393 5 O -0.336821 6 C 0.326393 7 O -0.336821 8 C 0.326393 9 O -0.336821 10 C 0.326393 11 O -0.336821 12 C 0.326393 13 O -0.336821 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 V -0.937434 2 C 0.326393 3 O -0.336821 4 C 0.326393 5 O -0.336821 6 C 0.326393 7 O -0.336821 8 C 0.326393 9 O -0.336821 10 C 0.326393 11 O -0.336821 12 C 0.326393 13 O -0.336821 Electronic spatial extent (au): = 2378.2511 Charge= -1.0000 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= -97.9682 YY= -97.9682 ZZ= -97.9682 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= -1172.6028 YYYY= -1172.6028 ZZZZ= -1172.6028 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -308.8719 XXZZ= -308.8719 YYZZ= -308.8719 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.646041373847D+02 E-N=-3.295968108936D+03 KE= 7.085727965252D+02 Symmetry AG KE= 3.169896147977D+02 Symmetry B1G KE= 1.278905043356D+01 Symmetry B2G KE= 1.278905043356D+01 Symmetry B3G KE= 1.278905043356D+01 Symmetry AU KE= 7.266917334676D-33 Symmetry B1U KE= 1.177386768089D+02 Symmetry B2U KE= 1.177386768089D+02 Symmetry B3U KE= 1.177386768089D+02 1|1| IMPERIAL COLLEGE-SKCH-135-038|FOpt|RB3LYP|Gen|C6O6V1(1-)|NY517|14 -May-2019|0||# opt freq b3lyp/gen geom=connectivity pseudo=read gfinpu t||V(CO)6 Opt2||-1,1|V,-0.24767802,0.07739938,0.|C,1.7065210065,0.0773 9938,0.|O,2.8725139345,0.07739938,0.|C,-0.24767802,2.0315984065,0.|O,- 0.24767802,3.1975913345,0.|C,-2.2018770465,0.07739938,0.|O,-3.36786997 45,0.07739938,0.|C,-0.24767802,0.07739938,1.9541990265|O,-0.24767802,0 .07739938,3.1201919545|C,-0.24767802,-1.8767996465,0.|O,-0.24767802,-3 .0427925745,0.|C,-0.24767802,0.07739938,-1.9541990265|O,-0.24767802,0. 07739938,-3.1201919545||Version=EM64W-G09RevD.01|State=1-A1G|HF=-751.4 732845|RMSD=3.752e-009|RMSF=6.479e-005|Dipole=0.,0.,0.|Quadrupole=0.,0 .,0.,0.,0.,0.|PG=OH [O(V1),3C4(O1C1.C1O1)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 18:01:47 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\ny517_V2_OptnFreq.chk" ----------- V(CO)6 Opt2 ----------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. V,0,-0.24767802,0.07739938,0. C,0,1.7065210065,0.07739938,0. O,0,2.8725139345,0.07739938,0. C,0,-0.24767802,2.0315984065,0. O,0,-0.24767802,3.1975913345,0. C,0,-2.2018770465,0.07739938,0. O,0,-3.3678699745,0.07739938,0. C,0,-0.24767802,0.07739938,1.9541990265 O,0,-0.24767802,0.07739938,3.1201919545 C,0,-0.24767802,-1.8767996465,0. O,0,-0.24767802,-3.0427925745,0. C,0,-0.24767802,0.07739938,-1.9541990265 O,0,-0.24767802,0.07739938,-3.1201919545 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9542 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.9542 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.9542 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.9542 calculate D2E/DX2 analytically ! ! R5 R(1,10) 1.9542 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.9542 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.166 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.166 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.166 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.166 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.166 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.166 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 90.0 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,12) 90.0 calculate D2E/DX2 analytically ! ! A8 A(6,1,8) 90.0 calculate D2E/DX2 analytically ! ! A9 A(6,1,10) 90.0 calculate D2E/DX2 analytically ! ! A10 A(6,1,12) 90.0 calculate D2E/DX2 analytically ! ! A11 A(8,1,10) 90.0 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,6,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(4,1,10,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(8,1,12,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(1,2,3,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A17 L(1,4,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A18 L(1,6,7,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A19 L(1,8,9,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(1,10,11,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(1,12,13,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A22 L(2,1,6,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A23 L(4,1,10,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A24 L(8,1,12,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A25 L(1,2,3,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(1,4,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A27 L(1,6,7,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(1,8,9,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A29 L(1,10,11,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A30 L(1,12,13,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,12,4) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,10,8) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,12,10) 90.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,8,6) 90.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,12,6) -90.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,10,8) -90.0 calculate D2E/DX2 analytically ! ! D8 D(6,1,12,10) -90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 23 0 -0.247678 0.077399 0.000000 2 6 0 1.706521 0.077399 0.000000 3 8 0 2.872514 0.077399 0.000000 4 6 0 -0.247678 2.031598 0.000000 5 8 0 -0.247678 3.197591 0.000000 6 6 0 -2.201877 0.077399 0.000000 7 8 0 -3.367870 0.077399 0.000000 8 6 0 -0.247678 0.077399 1.954199 9 8 0 -0.247678 0.077399 3.120192 10 6 0 -0.247678 -1.876800 0.000000 11 8 0 -0.247678 -3.042793 0.000000 12 6 0 -0.247678 0.077399 -1.954199 13 8 0 -0.247678 0.077399 -3.120192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.954199 0.000000 3 O 3.120192 1.165993 0.000000 4 C 1.954199 2.763655 3.681643 0.000000 5 O 3.120192 3.681643 4.412618 1.165993 0.000000 6 C 1.954199 3.908398 5.074391 2.763655 3.681643 7 O 3.120192 5.074391 6.240384 3.681643 4.412618 8 C 1.954199 2.763655 3.681643 2.763655 3.681643 9 O 3.120192 3.681643 4.412618 3.681643 4.412618 10 C 1.954199 2.763655 3.681643 3.908398 5.074391 11 O 3.120192 3.681643 4.412618 5.074391 6.240384 12 C 1.954199 2.763655 3.681643 2.763655 3.681643 13 O 3.120192 3.681643 4.412618 3.681643 4.412618 6 7 8 9 10 6 C 0.000000 7 O 1.165993 0.000000 8 C 2.763655 3.681643 0.000000 9 O 3.681643 4.412618 1.165993 0.000000 10 C 2.763655 3.681643 2.763655 3.681643 0.000000 11 O 3.681643 4.412618 3.681643 4.412618 1.165993 12 C 2.763655 3.681643 3.908398 5.074391 2.763655 13 O 3.681643 4.412618 5.074391 6.240384 3.681643 11 12 13 11 O 0.000000 12 C 3.681643 0.000000 13 O 4.412618 1.165993 0.000000 Stoichiometry C6O6V(1-) Framework group OH[O(V),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 23 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.954199 3 8 0 0.000000 0.000000 3.120192 4 6 0 0.000000 1.954199 0.000000 5 8 0 0.000000 3.120192 0.000000 6 6 0 0.000000 0.000000 -1.954199 7 8 0 0.000000 0.000000 -3.120192 8 6 0 -1.954199 0.000000 0.000000 9 8 0 -3.120192 0.000000 0.000000 10 6 0 0.000000 -1.954199 0.000000 11 8 0 0.000000 -3.120192 0.000000 12 6 0 1.954199 0.000000 0.000000 13 8 0 3.120192 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6268756 0.6268756 0.6268756 Basis read from chk: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\ny5 17_V2_OptnFreq.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1493000000D+01 -0.6092219511D-01 0.5570000000D+00 -0.3977911095D+00 0.9750000000D-01 0.1189133888D+01 S 3 1.00 0.000000000000 0.4590000000D+01 -0.4277302118D+00 0.1493000000D+01 0.7069691196D+00 0.5570000000D+00 0.5895813163D+00 S 1 1.00 0.000000000000 0.3420000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1376000000D+02 -0.4823120145D-01 0.1712000000D+01 0.6141161185D+00 0.5587000000D+00 0.4838342146D+00 P 1 1.00 0.000000000000 0.5900000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1800000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.2570000000D+02 0.3310329953D-01 0.6530000000D+01 0.1795752975D+00 0.2078000000D+01 0.4373061938D+00 0.6243000000D+00 0.5984859915D+00 D 1 1.00 0.000000000000 0.1542000000D+00 0.1000000000D+01 **** 2 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 **** 3 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 **** 4 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 **** 5 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 **** 6 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 **** 7 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 **** 8 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 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 764.6041373847 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= 1486 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 2.95D-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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\ny517_V2_OptnFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (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) 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. SCF Done: E(RB3LYP) = -751.473284517 A.U. after 1 cycles NFock= 1 Conv=0.50D-09 -V/T= 2.0605 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 0.12235674D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6732. 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= 3.45D+02 9.06D+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= 6.99D+01 1.79D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 4.29D+00 6.69D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 2.32D-01 1.04D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 5.94D-03 2.57D-02. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 2.26D-04 4.70D-03. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 2.07D-06 4.60D-04. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 1.82D-08 4.97D-05. 10 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 1.55D-10 2.39D-06. 5 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 3.78D-13 1.44D-07. 2 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 1.79D-14 4.57D-08. 1 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 2.99D-15 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.72D-15 Solved reduced A of dimension 114 with 12 vectors. Isotropic polarizability for W= 0.000000 128.64 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) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (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 -- -19.06467 -19.06467 -19.06461 -19.06461 -19.06461 Alpha occ. eigenvalues -- -19.06458 -10.13697 -10.13697 -10.13693 -10.13693 Alpha occ. eigenvalues -- -10.13693 -10.13689 -2.44534 -1.48674 -1.48674 Alpha occ. eigenvalues -- -1.48674 -0.96542 -0.96456 -0.96456 -0.96456 Alpha occ. eigenvalues -- -0.96428 -0.96428 -0.43383 -0.40234 -0.40234 Alpha occ. eigenvalues -- -0.40234 -0.39998 -0.39998 -0.32191 -0.30116 Alpha occ. eigenvalues -- -0.30116 -0.30116 -0.29821 -0.29821 -0.29821 Alpha occ. eigenvalues -- -0.28551 -0.28551 -0.28551 -0.27966 -0.27966 Alpha occ. eigenvalues -- -0.27966 -0.26102 -0.26102 -0.23070 -0.23070 Alpha occ. eigenvalues -- -0.23070 -0.04990 -0.04990 -0.04990 Alpha virt. eigenvalues -- 0.11588 0.11588 0.11588 0.12445 0.12445 Alpha virt. eigenvalues -- 0.12445 0.13795 0.13795 0.13795 0.16940 Alpha virt. eigenvalues -- 0.18742 0.18742 0.18742 0.19540 0.19540 Alpha virt. eigenvalues -- 0.19540 0.23105 0.23105 0.32584 0.32584 Alpha virt. eigenvalues -- 0.32584 0.46414 0.46414 0.53322 0.57744 Alpha virt. eigenvalues -- 0.57744 0.57744 0.62493 0.62493 0.62493 Alpha virt. eigenvalues -- 0.75172 0.75172 0.75172 0.79123 0.79123 Alpha virt. eigenvalues -- 0.79123 0.79123 0.79123 0.79483 0.82474 Alpha virt. eigenvalues -- 0.82474 0.82474 0.88187 0.88187 0.88187 Alpha virt. eigenvalues -- 0.94254 0.97588 0.97588 0.97641 0.97641 Alpha virt. eigenvalues -- 0.97641 1.01868 1.01868 1.01868 1.06950 Alpha virt. eigenvalues -- 1.09320 1.09320 1.09320 1.12015 1.12015 Alpha virt. eigenvalues -- 1.12015 1.14437 1.14437 1.14437 1.15307 Alpha virt. eigenvalues -- 1.15307 1.26799 1.26799 1.26799 1.27647 Alpha virt. eigenvalues -- 1.27647 1.27647 1.55706 1.55706 1.64476 Alpha virt. eigenvalues -- 1.65158 1.65652 1.65652 1.65667 1.65667 Alpha virt. eigenvalues -- 1.65667 1.66225 1.66706 1.66706 1.66706 Alpha virt. eigenvalues -- 1.68837 1.68837 1.68837 1.69875 1.69875 Alpha virt. eigenvalues -- 1.69875 1.72521 1.72521 1.72521 1.80504 Alpha virt. eigenvalues -- 1.80504 1.92677 1.92677 1.92677 1.93117 Alpha virt. eigenvalues -- 1.93117 1.93117 1.97917 1.97917 2.09013 Alpha virt. eigenvalues -- 2.09515 2.09515 2.10122 2.11356 2.11356 Alpha virt. eigenvalues -- 2.11356 2.13903 2.13903 2.13903 2.22653 Alpha virt. eigenvalues -- 2.22653 2.55003 2.55003 2.55003 2.61389 Alpha virt. eigenvalues -- 2.72952 2.72952 2.72952 2.73671 2.73671 Alpha virt. eigenvalues -- 2.73671 2.75096 2.75096 2.75096 2.80974 Alpha virt. eigenvalues -- 2.80974 2.80974 2.89530 2.89530 3.14513 Alpha virt. eigenvalues -- 3.17011 3.17011 3.17011 3.23450 3.23450 Alpha virt. eigenvalues -- 49.85414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 V 12.224892 0.300085 -0.014661 0.300085 -0.014661 0.300085 2 C 0.300085 4.755843 0.609448 0.007205 -0.001848 -0.013246 3 O -0.014661 0.609448 7.749268 -0.001848 0.000028 0.000048 4 C 0.300085 0.007205 -0.001848 4.755843 0.609448 0.007205 5 O -0.014661 -0.001848 0.000028 0.609448 7.749268 -0.001848 6 C 0.300085 -0.013246 0.000048 0.007205 -0.001848 4.755843 7 O -0.014661 0.000048 0.000000 -0.001848 0.000028 0.609448 8 C 0.300085 0.007205 -0.001848 0.007205 -0.001848 0.007205 9 O -0.014661 -0.001848 0.000028 -0.001848 0.000028 -0.001848 10 C 0.300085 0.007205 -0.001848 -0.013246 0.000048 0.007205 11 O -0.014661 -0.001848 0.000028 0.000048 0.000000 -0.001848 12 C 0.300085 0.007205 -0.001848 0.007205 -0.001848 0.007205 13 O -0.014661 -0.001848 0.000028 -0.001848 0.000028 -0.001848 7 8 9 10 11 12 1 V -0.014661 0.300085 -0.014661 0.300085 -0.014661 0.300085 2 C 0.000048 0.007205 -0.001848 0.007205 -0.001848 0.007205 3 O 0.000000 -0.001848 0.000028 -0.001848 0.000028 -0.001848 4 C -0.001848 0.007205 -0.001848 -0.013246 0.000048 0.007205 5 O 0.000028 -0.001848 0.000028 0.000048 0.000000 -0.001848 6 C 0.609448 0.007205 -0.001848 0.007205 -0.001848 0.007205 7 O 7.749268 -0.001848 0.000028 -0.001848 0.000028 -0.001848 8 C -0.001848 4.755843 0.609448 0.007205 -0.001848 -0.013246 9 O 0.000028 0.609448 7.749268 -0.001848 0.000028 0.000048 10 C -0.001848 0.007205 -0.001848 4.755843 0.609448 0.007205 11 O 0.000028 -0.001848 0.000028 0.609448 7.749268 -0.001848 12 C -0.001848 -0.013246 0.000048 0.007205 -0.001848 4.755843 13 O 0.000028 0.000048 0.000000 -0.001848 0.000028 0.609448 13 1 V -0.014661 2 C -0.001848 3 O 0.000028 4 C -0.001848 5 O 0.000028 6 C -0.001848 7 O 0.000028 8 C 0.000048 9 O 0.000000 10 C -0.001848 11 O 0.000028 12 C 0.609448 13 O 7.749268 Mulliken charges: 1 1 V -0.937434 2 C 0.326393 3 O -0.336821 4 C 0.326393 5 O -0.336821 6 C 0.326393 7 O -0.336821 8 C 0.326393 9 O -0.336821 10 C 0.326393 11 O -0.336821 12 C 0.326393 13 O -0.336821 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 V -0.937434 2 C 0.326393 3 O -0.336821 4 C 0.326393 5 O -0.336821 6 C 0.326393 7 O -0.336821 8 C 0.326393 9 O -0.336821 10 C 0.326393 11 O -0.336821 12 C 0.326393 13 O -0.336821 APT charges: 1 1 V -2.550487 2 C 1.278731 3 O -1.020316 4 C 1.278731 5 O -1.020316 6 C 1.278731 7 O -1.020316 8 C 1.278731 9 O -1.020316 10 C 1.278731 11 O -1.020316 12 C 1.278731 13 O -1.020316 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 V -2.550487 2 C 1.278731 3 O -1.020316 4 C 1.278731 5 O -1.020316 6 C 1.278731 7 O -1.020316 8 C 1.278731 9 O -1.020316 10 C 1.278731 11 O -1.020316 12 C 1.278731 13 O -1.020316 Electronic spatial extent (au): = 2378.2511 Charge= -1.0000 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= -97.9682 YY= -97.9682 ZZ= -97.9682 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= -1172.6028 YYYY= -1172.6028 ZZZZ= -1172.6028 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -308.8719 XXZZ= -308.8719 YYZZ= -308.8719 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.646041373847D+02 E-N=-3.295968110154D+03 KE= 7.085727965370D+02 Symmetry AG KE= 3.169896147657D+02 Symmetry B1G KE= 1.278905053796D+01 Symmetry B2G KE= 1.278905053796D+01 Symmetry B3G KE= 1.278905053796D+01 Symmetry AU KE= 7.183700274041D-33 Symmetry B1U KE= 1.177386767191D+02 Symmetry B2U KE= 1.177386767191D+02 Symmetry B3U KE= 1.177386767191D+02 Exact polarizability: 128.641 0.000 128.641 0.000 0.000 128.641 Approx polarizability: 302.528 0.000 302.528 0.000 0.000 302.528 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6732. 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 --- 0.0010 0.0013 0.0014 14.1311 14.1311 14.1311 Low frequencies --- 52.8916 52.8916 52.8916 Diagonal vibrational polarizability: 30.5309457 30.5309450 30.5309453 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 -- 52.8916 52.8916 52.8916 Red. masses -- 15.2667 15.2667 15.2667 Frc consts -- 0.0252 0.0252 0.0252 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.00 3 8 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.00 4 6 -0.21 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 5 8 -0.45 0.00 0.00 0.00 0.00 0.45 0.00 0.00 0.00 6 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.00 7 8 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 -0.21 0.00 9 8 0.00 0.00 0.00 0.00 0.00 -0.45 0.00 -0.45 0.00 10 6 -0.21 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 11 8 -0.45 0.00 0.00 0.00 0.00 0.45 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 -0.21 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.45 0.00 -0.45 0.00 4 5 6 T2G T2G T2G Frequencies -- 87.7621 87.7621 87.7621 Red. masses -- 15.4915 15.4915 15.4915 Frc consts -- 0.0703 0.0703 0.0703 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.18 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 3 8 0.00 0.47 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 4 6 0.00 0.00 0.18 0.18 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.47 0.47 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.18 0.00 0.00 7 8 0.00 -0.47 0.00 0.00 0.00 0.00 0.47 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.18 9 8 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 0.47 10 6 0.00 0.00 -0.18 -0.18 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.47 -0.47 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 -0.18 13 8 0.00 0.00 0.00 0.00 0.47 0.00 0.00 0.00 -0.47 7 8 9 T1U T1U T1U Frequencies -- 91.8888 91.8888 91.8888 Red. masses -- 17.3378 17.3378 17.3378 Frc consts -- 0.0863 0.0863 0.0863 IR Inten -- 0.5911 0.5911 0.5911 Atom AN X Y Z X Y Z X Y Z 1 23 -0.24 0.00 0.00 0.00 0.00 0.24 0.00 -0.24 0.00 2 6 0.03 0.00 0.00 0.00 0.00 0.27 0.00 0.03 0.00 3 8 0.40 0.00 0.00 0.01 0.00 0.27 0.00 0.40 0.00 4 6 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 -0.27 0.00 5 8 0.40 0.00 0.01 0.01 0.00 -0.40 0.00 -0.27 0.00 6 6 0.03 0.00 0.00 0.00 0.00 0.27 0.00 0.03 0.00 7 8 0.40 0.00 0.00 0.01 0.00 0.27 0.00 0.40 0.00 8 6 -0.27 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 9 8 -0.27 0.00 0.01 0.00 0.00 -0.40 0.00 0.40 0.00 10 6 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 -0.27 0.00 11 8 0.40 0.00 0.01 0.01 0.00 -0.40 0.00 -0.27 0.00 12 6 -0.27 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 13 8 -0.27 0.00 0.01 0.00 0.00 -0.40 0.00 0.40 0.00 10 11 12 T1G T1G T1G Frequencies -- 368.8878 368.8878 368.8878 Red. masses -- 12.7225 12.7225 12.7225 Frc consts -- 1.0200 1.0200 1.0200 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.45 0.00 0.00 0.00 0.03 0.00 0.00 -0.45 0.00 3 8 -0.21 0.00 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 4 6 0.00 0.00 0.00 0.45 0.00 -0.03 0.03 0.00 0.45 5 8 0.00 0.00 0.00 -0.21 0.00 0.01 -0.01 0.00 -0.21 6 6 -0.45 0.00 0.00 0.00 -0.03 0.00 0.00 0.45 0.00 7 8 0.21 0.00 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 8 6 0.00 0.00 0.45 0.00 0.45 0.00 0.00 0.03 0.00 9 8 0.00 0.00 -0.21 0.00 -0.21 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 -0.45 0.00 0.03 -0.03 0.00 -0.45 11 8 0.00 0.00 0.00 0.21 0.00 -0.01 0.01 0.00 0.21 12 6 0.00 0.00 -0.45 0.00 -0.45 0.00 0.00 -0.03 0.00 13 8 0.00 0.00 0.21 0.00 0.21 0.00 0.00 0.01 0.00 13 14 15 A1G EG EG Frequencies -- 388.8860 394.6393 394.6393 Red. masses -- 14.1270 14.1023 14.1023 Frc consts -- 1.2588 1.2940 1.2940 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 0.28 3 8 0.00 0.00 -0.30 0.00 0.00 -0.30 0.00 0.00 0.29 4 6 0.00 -0.28 0.00 0.00 0.38 0.00 0.00 0.11 0.00 5 8 0.00 -0.30 0.00 0.00 0.40 0.00 0.00 0.11 0.00 6 6 0.00 0.00 0.28 0.00 0.00 0.28 0.00 0.00 -0.28 7 8 0.00 0.00 0.30 0.00 0.00 0.30 0.00 0.00 -0.29 8 6 0.28 0.00 0.00 0.10 0.00 0.00 0.38 0.00 0.00 9 8 0.30 0.00 0.00 0.11 0.00 0.00 0.41 0.00 0.00 10 6 0.00 0.28 0.00 0.00 -0.38 0.00 0.00 -0.11 0.00 11 8 0.00 0.30 0.00 0.00 -0.40 0.00 0.00 -0.11 0.00 12 6 -0.28 0.00 0.00 -0.10 0.00 0.00 -0.38 0.00 0.00 13 8 -0.30 0.00 0.00 -0.11 0.00 0.00 -0.41 0.00 0.00 16 17 18 T1U T1U T1U Frequencies -- 456.8145 456.8145 456.8145 Red. masses -- 16.2841 16.2841 16.2841 Frc consts -- 2.0021 2.0021 2.0021 IR Inten -- 19.0830 19.0830 19.0830 Atom AN X Y Z X Y Z X Y Z 1 23 0.00 0.28 0.00 -0.01 0.00 0.28 0.28 0.00 0.01 2 6 0.00 0.28 0.00 -0.01 0.00 -0.37 0.28 0.00 -0.02 3 8 0.00 -0.10 0.00 0.00 0.00 -0.38 -0.10 0.00 -0.02 4 6 0.00 -0.37 0.00 -0.01 0.00 0.28 0.28 0.00 0.01 5 8 0.00 -0.38 0.00 0.00 0.00 -0.10 -0.10 0.00 0.00 6 6 0.00 0.28 0.00 -0.01 0.00 -0.37 0.28 0.00 -0.02 7 8 0.00 -0.10 0.00 0.00 0.00 -0.38 -0.10 0.00 -0.02 8 6 0.00 0.28 0.00 0.02 0.00 0.28 -0.37 0.00 0.01 9 8 0.00 -0.10 0.00 0.02 0.00 -0.10 -0.38 0.00 0.00 10 6 0.00 -0.37 0.00 -0.01 0.00 0.28 0.28 0.00 0.01 11 8 0.00 -0.38 0.00 0.00 0.00 -0.10 -0.10 0.00 0.00 12 6 0.00 0.28 0.00 0.02 0.00 0.28 -0.37 0.00 0.01 13 8 0.00 -0.10 0.00 0.02 0.00 -0.10 -0.38 0.00 0.00 19 20 21 T2U T2U T2U Frequencies -- 524.2039 524.2039 524.2039 Red. masses -- 12.4454 12.4454 12.4454 Frc consts -- 2.0149 2.0149 2.0149 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.47 0.00 0.01 0.00 0.00 0.47 0.00 0.00 3 8 0.00 -0.17 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.47 -0.47 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 -0.17 0.17 0.00 0.00 6 6 0.00 0.47 0.00 0.01 0.00 0.00 0.47 0.00 0.00 7 8 0.00 -0.17 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 8 6 0.00 -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 0.01 9 8 0.00 0.17 0.00 0.00 0.00 0.17 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.47 -0.47 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 -0.17 0.17 0.00 0.00 12 6 0.00 -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 0.01 13 8 0.00 0.17 0.00 0.00 0.00 0.17 0.00 0.00 0.00 22 23 24 T2G T2G T2G Frequencies -- 536.4477 536.4477 536.4477 Red. masses -- 12.2999 12.2999 12.2999 Frc consts -- 2.0855 2.0855 2.0855 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.48 0.00 0.00 -0.01 0.00 -0.48 0.00 0.00 3 8 0.00 -0.14 0.00 0.00 0.00 0.00 0.14 0.00 0.00 4 6 0.01 0.00 0.48 0.48 0.00 -0.01 0.00 0.00 0.00 5 8 0.00 0.00 -0.14 -0.14 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.48 0.00 0.00 0.01 0.00 0.48 0.00 0.00 7 8 0.00 0.14 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 -0.48 0.00 0.00 0.00 0.48 9 8 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 -0.14 10 6 -0.01 0.00 -0.48 -0.48 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.14 0.14 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.48 0.00 0.00 0.00 -0.48 13 8 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.14 25 26 27 T1U T1U T1U Frequencies -- 689.4417 689.4417 689.4417 Red. masses -- 17.1600 17.1600 17.1600 Frc consts -- 4.8058 4.8058 4.8058 IR Inten -- 170.3637 170.3637 170.3637 Atom AN X Y Z X Y Z X Y Z 1 23 0.35 0.00 0.01 -0.01 0.00 0.35 0.00 0.35 0.00 2 6 -0.44 0.00 0.00 0.01 0.00 -0.09 0.00 -0.44 0.00 3 8 0.13 0.00 0.00 0.00 0.00 -0.09 0.00 0.13 0.00 4 6 -0.44 0.00 -0.01 0.01 0.00 -0.44 0.00 -0.09 0.00 5 8 0.13 0.00 0.00 0.00 0.00 0.13 0.00 -0.09 0.00 6 6 -0.44 0.00 0.00 0.01 0.00 -0.09 0.00 -0.44 0.00 7 8 0.13 0.00 0.00 0.00 0.00 -0.09 0.00 0.13 0.00 8 6 -0.09 0.00 -0.01 0.00 0.00 -0.44 0.00 -0.44 0.00 9 8 -0.09 0.00 0.00 0.00 0.00 0.13 0.00 0.13 0.00 10 6 -0.44 0.00 -0.01 0.01 0.00 -0.44 0.00 -0.09 0.00 11 8 0.13 0.00 0.00 0.00 0.00 0.13 0.00 -0.09 0.00 12 6 -0.09 0.00 -0.01 0.00 0.00 -0.44 0.00 -0.44 0.00 13 8 -0.09 0.00 0.00 0.00 0.00 0.13 0.00 0.13 0.00 28 29 30 T1U T1U T1U Frequencies -- 1968.9077 1968.9077 1968.9077 Red. masses -- 13.4067 13.4067 13.4067 Frc consts -- 30.6212 30.6212 30.6212 IR Inten -- 2382.7378 2382.7378 2382.7378 Atom AN X Y Z X Y Z X Y Z 1 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.40 3 8 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.29 4 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.40 7 8 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.29 8 6 0.40 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 9 8 -0.29 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 12 6 0.40 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 13 8 -0.29 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 31 32 33 EG EG A1G Frequencies -- 1990.4200 1990.4200 2095.4325 Red. masses -- 13.3435 13.3435 13.3215 Frc consts -- 31.1465 31.1465 34.4628 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 0.33 3 8 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 -0.23 4 6 0.00 -0.45 0.00 0.00 -0.12 0.00 0.00 0.33 0.00 5 8 0.00 0.32 0.00 0.00 0.09 0.00 0.00 -0.23 0.00 6 6 0.00 0.00 -0.33 0.00 0.00 0.33 0.00 0.00 -0.33 7 8 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.23 8 6 -0.12 0.00 0.00 -0.45 0.00 0.00 -0.33 0.00 0.00 9 8 0.09 0.00 0.00 0.32 0.00 0.00 0.23 0.00 0.00 10 6 0.00 0.45 0.00 0.00 0.12 0.00 0.00 -0.33 0.00 11 8 0.00 -0.32 0.00 0.00 -0.09 0.00 0.00 0.23 0.00 12 6 0.12 0.00 0.00 0.45 0.00 0.00 0.33 0.00 0.00 13 8 -0.09 0.00 0.00 -0.32 0.00 0.00 -0.23 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 23 and mass 50.94396 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Molecular mass: 218.91345 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2878.946532878.946532878.94653 X 0.46631 0.88462 0.00000 Y 0.88462 -0.46631 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) 0.03009 0.03009 0.03009 Rotational constants (GHZ): 0.62688 0.62688 0.62688 Zero-point vibrational energy 129114.0 (Joules/Mol) 30.85899 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.10 76.10 76.10 126.27 126.27 (Kelvin) 126.27 132.21 132.21 132.21 530.75 530.75 530.75 559.52 567.80 567.80 657.25 657.25 657.25 754.21 754.21 754.21 771.83 771.83 771.83 991.95 991.95 991.95 2832.82 2832.82 2832.82 2863.77 2863.77 3014.86 Zero-point correction= 0.049177 (Hartree/Particle) Thermal correction to Energy= 0.063339 Thermal correction to Enthalpy= 0.064283 Thermal correction to Gibbs Free Energy= 0.008967 Sum of electronic and zero-point Energies= -751.424108 Sum of electronic and thermal Energies= -751.409946 Sum of electronic and thermal Enthalpies= -751.409002 Sum of electronic and thermal Free Energies= -751.464318 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.746 46.452 116.423 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.054 Rotational 0.889 2.981 25.230 Vibrational 37.968 40.490 49.139 Vibration 1 0.596 1.976 4.706 Vibration 2 0.596 1.976 4.706 Vibration 3 0.596 1.976 4.706 Vibration 4 0.601 1.958 3.709 Vibration 5 0.601 1.958 3.709 Vibration 6 0.601 1.958 3.709 Vibration 7 0.602 1.955 3.619 Vibration 8 0.602 1.955 3.619 Vibration 9 0.602 1.955 3.619 Vibration 10 0.741 1.536 1.084 Vibration 11 0.741 1.536 1.084 Vibration 12 0.741 1.536 1.084 Vibration 13 0.757 1.494 1.004 Vibration 14 0.762 1.482 0.983 Vibration 15 0.762 1.482 0.983 Vibration 16 0.815 1.346 0.775 Vibration 17 0.815 1.346 0.775 Vibration 18 0.815 1.346 0.775 Vibration 19 0.879 1.196 0.600 Vibration 20 0.879 1.196 0.600 Vibration 21 0.879 1.196 0.600 Vibration 22 0.891 1.169 0.573 Vibration 23 0.891 1.169 0.573 Vibration 24 0.891 1.169 0.573 Q Log10(Q) Ln(Q) Total Bot 0.751021D-04 -4.124348 -9.496662 Total V=0 0.312909D+19 18.495418 42.587274 Vib (Bot) 0.809660D-17 -17.091697 -39.355088 Vib (Bot) 1 0.390730D+01 0.591877 1.362847 Vib (Bot) 2 0.390730D+01 0.591877 1.362847 Vib (Bot) 3 0.390730D+01 0.591877 1.362847 Vib (Bot) 4 0.234366D+01 0.369894 0.851713 Vib (Bot) 5 0.234366D+01 0.369894 0.851713 Vib (Bot) 6 0.234366D+01 0.369894 0.851713 Vib (Bot) 7 0.223680D+01 0.349627 0.805046 Vib (Bot) 8 0.223680D+01 0.349627 0.805046 Vib (Bot) 9 0.223680D+01 0.349627 0.805046 Vib (Bot) 10 0.493909D+00 -0.306353 -0.705403 Vib (Bot) 11 0.493909D+00 -0.306353 -0.705403 Vib (Bot) 12 0.493909D+00 -0.306353 -0.705403 Vib (Bot) 13 0.462023D+00 -0.335337 -0.772141 Vib (Bot) 14 0.453409D+00 -0.343510 -0.790961 Vib (Bot) 15 0.453409D+00 -0.343510 -0.790961 Vib (Bot) 16 0.373314D+00 -0.427925 -0.985334 Vib (Bot) 17 0.373314D+00 -0.427925 -0.985334 Vib (Bot) 18 0.373314D+00 -0.427925 -0.985334 Vib (Bot) 19 0.306733D+00 -0.513239 -1.181777 Vib (Bot) 20 0.306733D+00 -0.513239 -1.181777 Vib (Bot) 21 0.306733D+00 -0.513239 -1.181777 Vib (Bot) 22 0.296332D+00 -0.528221 -1.216274 Vib (Bot) 23 0.296332D+00 -0.528221 -1.216274 Vib (Bot) 24 0.296332D+00 -0.528221 -1.216274 Vib (V=0) 0.337341D+06 5.528069 12.728849 Vib (V=0) 1 0.443916D+01 0.647301 1.490466 Vib (V=0) 2 0.443916D+01 0.647301 1.490466 Vib (V=0) 3 0.443916D+01 0.647301 1.490466 Vib (V=0) 4 0.289640D+01 0.461858 1.063468 Vib (V=0) 5 0.289640D+01 0.461858 1.063468 Vib (V=0) 6 0.289640D+01 0.461858 1.063468 Vib (V=0) 7 0.279200D+01 0.445916 1.026759 Vib (V=0) 8 0.279200D+01 0.445916 1.026759 Vib (V=0) 9 0.279200D+01 0.445916 1.026759 Vib (V=0) 10 0.120281D+01 0.080198 0.184663 Vib (V=0) 11 0.120281D+01 0.080198 0.184663 Vib (V=0) 12 0.120281D+01 0.080198 0.184663 Vib (V=0) 13 0.118078D+01 0.072170 0.166177 Vib (V=0) 14 0.117497D+01 0.070025 0.161239 Vib (V=0) 15 0.117497D+01 0.070025 0.161239 Vib (V=0) 16 0.112399D+01 0.050762 0.116885 Vib (V=0) 17 0.112399D+01 0.050762 0.116885 Vib (V=0) 18 0.112399D+01 0.050762 0.116885 Vib (V=0) 19 0.108659D+01 0.036065 0.083042 Vib (V=0) 20 0.108659D+01 0.036065 0.083042 Vib (V=0) 21 0.108659D+01 0.036065 0.083042 Vib (V=0) 22 0.108122D+01 0.033913 0.078087 Vib (V=0) 23 0.108122D+01 0.033913 0.078087 Vib (V=0) 24 0.108122D+01 0.033913 0.078087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.127310D+09 8.104864 18.662139 Rotational 0.728594D+05 4.862486 11.196287 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 23 0.000000000 0.000000000 0.000000000 2 6 -0.000160894 0.000000000 0.000000000 3 8 -0.000037329 0.000000000 0.000000000 4 6 0.000000000 -0.000160894 0.000000000 5 8 0.000000000 -0.000037329 0.000000000 6 6 0.000160894 0.000000000 0.000000000 7 8 0.000037329 0.000000000 0.000000000 8 6 0.000000000 0.000000000 -0.000160894 9 8 0.000000000 0.000000000 -0.000037329 10 6 0.000000000 0.000160894 0.000000000 11 8 0.000000000 0.000037329 0.000000000 12 6 0.000000000 0.000000000 0.000160894 13 8 0.000000000 0.000000000 0.000037329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160894 RMS 0.000064784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198222 RMS 0.000069873 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 --- 0.01673 0.01777 0.02135 0.03182 0.03606 Eigenvalues --- 0.03722 0.03847 0.05284 0.05462 0.06521 Eigenvalues --- 0.07674 0.09079 0.10255 0.11232 0.11472 Eigenvalues --- 0.11526 0.11693 0.11795 0.11966 0.13219 Eigenvalues --- 0.13436 0.13712 0.14984 0.16221 0.16424 Eigenvalues --- 0.16542 0.16542 1.02526 1.02526 1.02969 Eigenvalues --- 1.02969 1.02969 1.11137 Angle between quadratic step and forces= 10.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.08D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69290 -0.00020 0.00000 -0.00120 -0.00120 3.69170 R2 3.69290 -0.00020 0.00000 -0.00120 -0.00120 3.69170 R3 3.69290 -0.00020 0.00000 -0.00120 -0.00120 3.69170 R4 3.69290 -0.00020 0.00000 -0.00120 -0.00120 3.69170 R5 3.69290 -0.00020 0.00000 -0.00120 -0.00120 3.69170 R6 3.69290 -0.00020 0.00000 -0.00120 -0.00120 3.69170 R7 2.20341 -0.00004 0.00000 -0.00001 -0.00001 2.20340 R8 2.20341 -0.00004 0.00000 -0.00001 -0.00001 2.20340 R9 2.20341 -0.00004 0.00000 -0.00001 -0.00001 2.20340 R10 2.20341 -0.00004 0.00000 -0.00001 -0.00001 2.20340 R11 2.20341 -0.00004 0.00000 -0.00001 -0.00001 2.20340 R12 2.20341 -0.00004 0.00000 -0.00001 -0.00001 2.20340 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001210 0.001800 YES RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-7.154808D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9542 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.9542 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.9542 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.9542 -DE/DX = -0.0002 ! ! R5 R(1,10) 1.9542 -DE/DX = -0.0002 ! ! R6 R(1,12) 1.9542 -DE/DX = -0.0002 ! ! R7 R(2,3) 1.166 -DE/DX = 0.0 ! ! R8 R(4,5) 1.166 -DE/DX = 0.0 ! ! R9 R(6,7) 1.166 -DE/DX = 0.0 ! ! R10 R(8,9) 1.166 -DE/DX = 0.0 ! ! R11 R(10,11) 1.166 -DE/DX = 0.0 ! ! R12 R(12,13) 1.166 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,12) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,10) 90.0 -DE/DX = 0.0 ! ! A10 A(6,1,12) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,6,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(8,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,5,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,3,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,6,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(8,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,5,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,3,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,12,4) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,10,8) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) 90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) 90.0 -DE/DX = 0.0 ! ! D6 D(4,1,12,6) -90.0 -DE/DX = 0.0 ! ! D7 D(6,1,10,8) -90.0 -DE/DX = 0.0 ! ! D8 D(6,1,12,10) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-038|Freq|RB3LYP|Gen|C6O6V1(1-)|NY517|14 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||V(CO)6 Opt2||-1,1|V,-0.24767802,0.07739938,0.|C,1.706521006 5,0.07739938,0.|O,2.8725139345,0.07739938,0.|C,-0.24767802,2.031598406 5,0.|O,-0.24767802,3.1975913345,0.|C,-2.2018770465,0.07739938,0.|O,-3. 3678699745,0.07739938,0.|C,-0.24767802,0.07739938,1.9541990265|O,-0.24 767802,0.07739938,3.1201919545|C,-0.24767802,-1.8767996465,0.|O,-0.247 67802,-3.0427925745,0.|C,-0.24767802,0.07739938,-1.9541990265|O,-0.247 67802,0.07739938,-3.1201919545||Version=EM64W-G09RevD.01|State=1-A1G|H F=-751.4732845|RMSD=4.969e-010|RMSF=6.478e-005|ZeroPoint=0.0491769|The rmal=0.0633386|Dipole=0.,0.,0.|DipoleDeriv=-2.5504868,0.,0.,0.,-2.5504 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36,0.,0.,-0.05235134,0.01813548,0.,0.00014320,-0.01463575,0.,-0.000406 37,0.,0.01813548,0.00014320,0.,-0.01463575,-0.00040637,-0.01813548,0., 0.00014320,0.01463575,0.,-0.00040637,0.,0.,0.02098166,0.,0.,-0.0128598 1,0.,-0.01813548,0.00014320,0.,0.01463575,-0.00040637,0.,0.,-0.9941181 1,0.,0.,1.03940028||0.,0.,0.,0.00016089,0.,0.,0.00003733,0.,0.,0.,0.00 016089,0.,0.,0.00003733,0.,-0.00016089,0.,0.,-0.00003733,0.,0.,0.,0.,0 .00016089,0.,0.,0.00003733,0.,-0.00016089,0.,0.,-0.00003733,0.,0.,0.,- 0.00016089,0.,0.,-0.00003733|||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 18:02:35 2019.