Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/kathy/72731/Gau-25158.inp" -scrdir="/scr/kathy/72731/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 25159. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Aug-2020 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=7GB %chk=vco5.chk ------------------------------------------------------ # opt freq b3lyp/lanl2dz pop=regular geom=connectivity ------------------------------------------------------ 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=6,6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 V -0.49996 0.72917 0.00654 C -0.49996 -1.24083 0.00654 O -0.49996 -2.56083 0.00654 C -0.49996 0.72917 -1.96346 O -0.49996 0.72917 -3.28346 C -0.49996 2.69917 0.00654 O -0.49996 4.01917 0.00654 C -2.46996 0.72917 0.00654 O -3.78996 0.72917 0.00654 C -0.49996 0.72917 1.97654 O -0.49996 0.72917 3.29654 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(2,3) 1.32 estimate D2E/DX2 ! ! R7 R(4,5) 1.32 estimate D2E/DX2 ! ! R8 R(6,7) 1.32 estimate D2E/DX2 ! ! R9 R(8,9) 1.32 estimate D2E/DX2 ! ! R10 R(10,11) 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(4,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A6 A(6,1,8) 90.0 estimate D2E/DX2 ! ! A7 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A8 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A9 L(2,1,6,4,-1) 180.0 estimate D2E/DX2 ! ! A10 L(4,1,10,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(1,2,3,5,-1) 180.0 estimate D2E/DX2 ! ! A12 L(1,4,5,3,-1) 180.0 estimate D2E/DX2 ! ! A13 L(1,6,7,5,-1) 180.0 estimate D2E/DX2 ! ! A14 L(1,8,9,3,-1) 180.0 estimate D2E/DX2 ! ! A15 L(1,10,11,3,-1) 180.0 estimate D2E/DX2 ! ! A16 L(2,1,6,4,-2) 180.0 estimate D2E/DX2 ! ! A17 L(4,1,10,2,-2) 180.0 estimate D2E/DX2 ! ! A18 L(1,2,3,5,-2) 180.0 estimate D2E/DX2 ! ! A19 L(1,4,5,3,-2) 180.0 estimate D2E/DX2 ! ! A20 L(1,6,7,5,-2) 180.0 estimate D2E/DX2 ! ! A21 L(1,8,9,3,-2) 180.0 estimate D2E/DX2 ! ! A22 L(1,10,11,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,8,4) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,10,8) -90.0 estimate D2E/DX2 ! ! D3 D(4,1,8,6) -90.0 estimate D2E/DX2 ! ! D4 D(6,1,10,8) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 46 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.499957 0.729167 0.006545 2 6 0 -0.499957 -1.240833 0.006545 3 8 0 -0.499957 -2.560833 0.006545 4 6 0 -0.499957 0.729167 -1.963455 5 8 0 -0.499957 0.729167 -3.283455 6 6 0 -0.499957 2.699167 0.006545 7 8 0 -0.499957 4.019167 0.006545 8 6 0 -2.469957 0.729167 0.006545 9 8 0 -3.789957 0.729167 0.006545 10 6 0 -0.499957 0.729167 1.976545 11 8 0 -0.499957 0.729167 3.296545 --------------------------------------------------------------------- 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 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 11 11 O 0.000000 Stoichiometry C5O5V(1-) Framework group C4V[C4(OCV),2SGV(C2O2)] Deg. of freedom 6 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.410108 2 6 0 0.000000 1.970000 0.410108 3 8 0 0.000000 3.290000 0.410108 4 6 0 -1.970000 0.000000 0.410108 5 8 0 -3.290000 0.000000 0.410108 6 6 0 -0.000000 -1.970000 0.410108 7 8 0 -0.000000 -3.290000 0.410108 8 6 0 0.000000 0.000000 -1.559892 9 8 0 0.000000 0.000000 -2.879892 10 6 0 1.970000 -0.000000 0.410108 11 8 0 3.290000 -0.000000 0.410108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8039239 0.8039239 0.5750750 Standard basis: LANL2DZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 112 basis functions, 302 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.8106037725 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1646 LenP2D= 8824. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T EigKep= 6.99D-03 NBF= 48 10 27 27 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 48 10 27 27 ExpMin= 1.80D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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 (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (B1) (E) (E) (A1) (B2) (E) (E) (A2) (E) (E) (B1) (E) (E) Virtual (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (B1) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (E) (E) (A2) (A1) (B2) (E) (E) (B2) (A1) (E) (E) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=25202859. 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 2 forward-backward iterations SCF Done: E(RB3LYP) = -637.924114147 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0728 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (B2) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (B2) (B1) (E) (E) (A1) (E) (E) (B2) (A2) (E) (E) (A1) (E) (E) (B1) (E) (E) Virtual (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (E) (E) (B1) (A1) (B2) (A1) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (B1) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (A2) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.08219 -19.08219 -19.08219 -19.08219 -19.06388 Alpha occ. eigenvalues -- -10.19134 -10.19134 -10.19134 -10.19133 -10.18117 Alpha occ. eigenvalues -- -2.50920 -1.54915 -1.54915 -1.54751 -0.92331 Alpha occ. eigenvalues -- -0.92262 -0.92220 -0.92220 -0.90616 -0.45913 Alpha occ. eigenvalues -- -0.42190 -0.42190 -0.42012 -0.40889 -0.31472 Alpha occ. eigenvalues -- -0.28386 -0.28369 -0.28112 -0.28112 -0.27940 Alpha occ. eigenvalues -- -0.27356 -0.27356 -0.26307 -0.25628 -0.25321 Alpha occ. eigenvalues -- -0.25321 -0.25173 -0.23920 -0.23920 -0.09926 Alpha occ. eigenvalues -- -0.08880 -0.08880 Alpha virt. eigenvalues -- -0.00025 0.05181 0.05181 0.06070 0.09246 Alpha virt. eigenvalues -- 0.09246 0.10353 0.10479 0.11724 0.11724 Alpha virt. eigenvalues -- 0.12073 0.12073 0.12395 0.12866 0.15698 Alpha virt. eigenvalues -- 0.15879 0.23918 0.28372 0.28372 0.33593 Alpha virt. eigenvalues -- 0.36031 0.37822 0.37822 0.39470 0.41707 Alpha virt. eigenvalues -- 0.44055 0.44055 0.52137 0.52288 0.52288 Alpha virt. eigenvalues -- 0.52521 0.53286 0.55017 0.60510 0.60510 Alpha virt. eigenvalues -- 0.62745 0.64107 0.64107 0.64881 0.72279 Alpha virt. eigenvalues -- 0.72279 0.72764 0.77612 0.78920 0.79014 Alpha virt. eigenvalues -- 0.79014 0.79991 0.82553 0.87545 0.88629 Alpha virt. eigenvalues -- 0.88629 0.89419 0.92458 0.92958 0.92958 Alpha virt. eigenvalues -- 0.94085 1.03392 1.03392 1.05704 1.09174 Alpha virt. eigenvalues -- 1.10112 1.10112 1.10129 1.30465 1.72310 Alpha virt. eigenvalues -- 1.87476 1.87476 1.89406 1.90773 29.25856 Molecular Orbital Coefficients: 38 39 40 41 42 (E)--O (E)--O (B1)--O (E)--O (E)--O Eigenvalues -- -0.23920 -0.23920 -0.09926 -0.08880 -0.08880 1 1 V 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.12149 0.00000 0.00236 0.00000 5 4PY 0.12149 0.00000 0.00000 0.00000 0.00236 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -0.04513 0.00000 -0.03343 0.00000 8 5PY -0.04513 0.00000 0.00000 0.00000 -0.03343 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 -0.00728 0.00000 0.01676 0.00000 11 6PY -0.00728 0.00000 0.00000 0.00000 0.01676 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 -0.03018 0.00000 0.54436 0.00000 15 7D-1 -0.03018 0.00000 0.00000 0.00000 0.54436 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.48784 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 -0.00574 0.00000 0.28061 0.00000 20 8D-1 -0.00574 0.00000 0.00000 0.00000 0.28061 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.28304 0.00000 0.00000 23 2 C 1S 0.05377 0.00000 0.00000 0.00000 -0.00423 24 2S -0.10556 0.00000 0.00000 0.00000 0.00985 25 3S -0.20598 0.00000 0.00000 0.00000 0.02793 26 4PX 0.00000 0.06664 0.17062 -0.00203 0.00000 27 4PY 0.23196 0.00000 0.00000 0.00000 -0.01196 28 4PZ 0.04691 0.00000 0.00000 0.00000 0.19928 29 5PX 0.00000 0.02773 0.03939 0.00632 0.00000 30 5PY 0.05221 0.00000 0.00000 0.00000 0.00529 31 5PZ 0.01501 0.00000 0.00000 0.00000 0.05497 32 3 O 1S 0.00740 0.00000 0.00000 0.00000 0.00057 33 2S -0.00910 0.00000 0.00000 0.00000 -0.00023 34 3S -0.04530 0.00000 0.00000 0.00000 -0.00808 35 4PX 0.00000 0.17846 -0.22924 0.00194 0.00000 36 4PY -0.18785 0.00000 0.00000 0.00000 0.00582 37 4PZ 0.12024 0.00000 0.00000 0.00000 -0.23937 38 5PX 0.00000 0.08183 -0.12833 -0.00080 0.00000 39 5PY -0.06947 0.00000 0.00000 0.00000 0.00249 40 5PZ 0.05518 0.00000 0.00000 0.00000 -0.13838 41 4 C 1S 0.00000 -0.05377 0.00000 0.00423 0.00000 42 2S 0.00000 0.10556 0.00000 -0.00985 0.00000 43 3S 0.00000 0.20598 0.00000 -0.02793 0.00000 44 4PX 0.00000 0.23196 0.00000 -0.01196 0.00000 45 4PY 0.06664 0.00000 -0.17062 0.00000 -0.00203 46 4PZ 0.00000 -0.04691 0.00000 -0.19928 0.00000 47 5PX 0.00000 0.05221 0.00000 0.00529 0.00000 48 5PY 0.02773 0.00000 -0.03939 0.00000 0.00632 49 5PZ 0.00000 -0.01501 0.00000 -0.05497 0.00000 50 5 O 1S 0.00000 -0.00740 0.00000 -0.00057 0.00000 51 2S 0.00000 0.00910 0.00000 0.00023 0.00000 52 3S 0.00000 0.04530 0.00000 0.00808 0.00000 53 4PX 0.00000 -0.18785 0.00000 0.00582 0.00000 54 4PY 0.17846 0.00000 0.22924 0.00000 0.00194 55 4PZ 0.00000 -0.12024 0.00000 0.23937 0.00000 56 5PX 0.00000 -0.06947 0.00000 0.00249 0.00000 57 5PY 0.08183 0.00000 0.12833 0.00000 -0.00080 58 5PZ 0.00000 -0.05518 0.00000 0.13838 0.00000 59 6 C 1S -0.05377 0.00000 0.00000 0.00000 0.00423 60 2S 0.10556 0.00000 0.00000 0.00000 -0.00985 61 3S 0.20598 0.00000 0.00000 0.00000 -0.02793 62 4PX 0.00000 0.06664 -0.17062 -0.00203 0.00000 63 4PY 0.23196 0.00000 0.00000 0.00000 -0.01196 64 4PZ -0.04691 0.00000 0.00000 0.00000 -0.19928 65 5PX 0.00000 0.02773 -0.03939 0.00632 0.00000 66 5PY 0.05221 0.00000 0.00000 0.00000 0.00529 67 5PZ -0.01501 0.00000 0.00000 0.00000 -0.05497 68 7 O 1S -0.00740 0.00000 0.00000 0.00000 -0.00057 69 2S 0.00910 0.00000 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0.02241 4 4PX 2.00391 5 4PY 2.00391 6 4PZ 1.99874 7 5PX 0.03137 8 5PY 0.03137 9 5PZ 0.02599 10 6PX 0.03461 11 6PY 0.03461 12 6PZ 0.01696 13 7D 0 0.24719 14 7D+1 0.76439 15 7D-1 0.76439 16 7D+2 0.35650 17 7D-2 0.64514 18 8D 0 0.10351 19 8D+1 0.37821 20 8D-1 0.37821 21 8D+2 0.24038 22 8D-2 0.38855 23 2 C 1S 1.99850 24 2S 0.88130 25 3S 0.63807 26 4PX 0.53871 27 4PY 0.89906 28 4PZ 0.57049 29 5PX 0.15617 30 5PY 0.04377 31 5PZ 0.16986 32 3 O 1S 1.99926 33 2S 0.97834 34 3S 0.90590 35 4PX 1.12160 36 4PY 1.06675 37 4PZ 1.11495 38 5PX 0.43962 39 5PY 0.25027 40 5PZ 0.43690 41 4 C 1S 1.99850 42 2S 0.88130 43 3S 0.63807 44 4PX 0.89906 45 4PY 0.53871 46 4PZ 0.57049 47 5PX 0.04377 48 5PY 0.15617 49 5PZ 0.16986 50 5 O 1S 1.99926 51 2S 0.97834 52 3S 0.90590 53 4PX 1.06675 54 4PY 1.12160 55 4PZ 1.11495 56 5PX 0.25027 57 5PY 0.43962 58 5PZ 0.43690 59 6 C 1S 1.99850 60 2S 0.88130 61 3S 0.63807 62 4PX 0.53871 63 4PY 0.89906 64 4PZ 0.57049 65 5PX 0.15617 66 5PY 0.04377 67 5PZ 0.16986 68 7 O 1S 1.99926 69 2S 0.97834 70 3S 0.90590 71 4PX 1.12160 72 4PY 1.06675 73 4PZ 1.11495 74 5PX 0.43962 75 5PY 0.25027 76 5PZ 0.43690 77 8 C 1S 1.99846 78 2S 0.87241 79 3S 0.69337 80 4PX 0.55686 81 4PY 0.55686 82 4PZ 0.89876 83 5PX 0.16317 84 5PY 0.16317 85 5PZ 0.03267 86 9 O 1S 1.99925 87 2S 0.97548 88 3S 0.91434 89 4PX 1.12724 90 4PY 1.12724 91 4PZ 1.05450 92 5PX 0.44374 93 5PY 0.44374 94 5PZ 0.24837 95 10 C 1S 1.99850 96 2S 0.88130 97 3S 0.63807 98 4PX 0.89906 99 4PY 0.53871 100 4PZ 0.57049 101 5PX 0.04377 102 5PY 0.15617 103 5PZ 0.16986 104 11 O 1S 1.99926 105 2S 0.97834 106 3S 0.90590 107 4PX 1.06675 108 4PY 1.12160 109 4PZ 1.11495 110 5PX 0.25027 111 5PY 0.43962 112 5PZ 0.43690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 V 11.729784 0.230006 0.000202 0.230006 0.000202 0.230006 2 C 0.230006 5.231186 0.495239 -0.007099 -0.001822 -0.021257 3 O 0.000202 0.495239 7.823232 -0.001822 0.000058 0.000104 4 C 0.230006 -0.007099 -0.001822 5.231186 0.495239 -0.007099 5 O 0.000202 -0.001822 0.000058 0.495239 7.823232 -0.001822 6 C 0.230006 -0.021257 0.000104 -0.007099 -0.001822 5.231186 7 O 0.000202 0.000104 -0.000000 -0.001822 0.000058 0.495239 8 C 0.243486 -0.018992 -0.001726 -0.018992 -0.001726 -0.018992 9 O -0.001763 -0.002523 0.000063 -0.002523 0.000063 -0.002523 10 C 0.230006 -0.007099 -0.001822 -0.021257 0.000104 -0.007099 11 O 0.000202 -0.001822 0.000058 0.000104 -0.000000 -0.001822 7 8 9 10 11 1 V 0.000202 0.243486 -0.001763 0.230006 0.000202 2 C 0.000104 -0.018992 -0.002523 -0.007099 -0.001822 3 O -0.000000 -0.001726 0.000063 -0.001822 0.000058 4 C -0.001822 -0.018992 -0.002523 -0.021257 0.000104 5 O 0.000058 -0.001726 0.000063 0.000104 -0.000000 6 C 0.495239 -0.018992 -0.002523 -0.007099 -0.001822 7 O 7.823232 -0.001726 0.000063 -0.001822 0.000058 8 C -0.001726 5.276928 0.498186 -0.018992 -0.001726 9 O 0.000063 0.498186 7.847315 -0.002523 0.000063 10 C -0.001822 -0.018992 -0.002523 5.231186 0.495239 11 O 0.000058 -0.001726 0.000063 0.495239 7.823232 Mulliken charges: 1 1 V 0.107658 2 C 0.104079 3 O -0.313587 4 C 0.104079 5 O -0.313587 6 C 0.104079 7 O -0.313587 8 C 0.064273 9 O -0.333899 10 C 0.104079 11 O -0.313587 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 V 0.107658 2 C 0.104079 3 O -0.313587 4 C 0.104079 5 O -0.313587 6 C 0.104079 7 O -0.313587 8 C 0.064273 9 O -0.333899 10 C 0.104079 11 O -0.313587 Electronic spatial extent (au): = 2112.5992 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.7698 Tot= 2.7698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.3554 YY= -101.3554 ZZ= -83.1779 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0592 YY= -6.0592 ZZ= 12.1184 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 44.6390 XYY= 0.0000 XXY= 0.0000 XXZ= -12.9137 XZZ= -0.0000 YZZ= 0.0000 YYZ= -12.9137 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1461.5958 YYYY= -1461.5958 ZZZZ= -620.6481 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -352.9197 XXZZ= -265.2814 YYZZ= -265.2814 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.428106037725D+02 E-N=-2.581814274749D+03 KE= 5.946593187156D+02 Symmetry A1 KE= 3.290801317315D+02 Symmetry A2 KE= 1.263800878307D+01 Symmetry B1 KE= 1.264705891005D+02 Symmetry B2 KE= 1.264705891005D+02 Orbital energies and kinetic energies (alpha): 1 2 38 (E)--O -0.239201 2.068664 39 (E)--O -0.239201 2.068664 40 (B1)--O -0.099264 2.536330 41 (E)--O -0.088797 2.709745 42 (E)--O -0.088797 2.709745 43 (A1)--V -0.000246 1.736762 44 (E)--V 0.051811 1.953062 45 (E)--V 0.051811 1.953062 46 (B2)--V 0.060696 1.962615 47 (E)--V 0.092457 2.064031 Total kinetic energy from orbitals= 5.946593187156D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1646 LenP2D= 8824. 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 -0.039295492 0.000000000 -0.000000000 2 6 0.003500000 -0.129134269 -0.000000000 3 8 -0.001310092 0.142940069 0.000000000 4 6 0.003500000 0.000000000 -0.129134269 5 8 -0.001310092 -0.000000000 0.142940069 6 6 0.003500000 0.129134269 -0.000000000 7 8 -0.001310092 -0.142940069 -0.000000000 8 6 -0.110004152 0.000000000 -0.000000000 9 8 0.140540016 0.000000000 -0.000000000 10 6 0.003500000 -0.000000000 0.129134269 11 8 -0.001310092 -0.000000000 -0.142940069 ------------------------------------------------------------------- Cartesian Forces: Max 0.142940069 RMS 0.074240090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142940069 RMS 0.053549839 Search for a local minimum. Step number 1 out of a maximum of 46 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 --- 0.08414 0.10257 0.11054 0.11731 0.13943 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 RFO step: Lambda=-1.39793623D-01 EMin= 2.75002702D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.06221707 RMS(Int)= 0.00015201 Iteration 2 RMS(Cart)= 0.00020940 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000820 ClnCor: largest displacement from symmetrization is 5.19D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72276 -0.01381 0.00000 -0.03191 -0.03189 3.69087 R2 3.72276 -0.01381 0.00000 -0.03191 -0.03189 3.69087 R3 3.72276 -0.01381 0.00000 -0.03191 -0.03189 3.69087 R4 3.72276 -0.03054 0.00000 -0.07059 -0.07059 3.65217 R5 3.72276 -0.01381 0.00000 -0.03191 -0.03189 3.69087 R6 2.49444 -0.14294 0.00000 -0.12709 -0.12709 2.36734 R7 2.49444 -0.14294 0.00000 -0.12709 -0.12709 2.36734 R8 2.49444 -0.14294 0.00000 -0.12709 -0.12709 2.36734 R9 2.49444 -0.14054 0.00000 -0.12496 -0.12496 2.36948 R10 2.49444 -0.14294 0.00000 -0.12709 -0.12709 2.36734 A1 1.57080 0.00000 0.00000 0.00000 -0.00001 1.57078 A2 1.57080 0.00122 0.00000 0.00368 0.00368 1.57448 A3 1.57080 -0.00000 0.00000 -0.00000 -0.00001 1.57078 A4 1.57080 0.00000 0.00000 0.00000 -0.00001 1.57078 A5 1.57080 0.00163 0.00000 0.00453 0.00368 1.57448 A6 1.57080 0.00122 0.00000 0.00368 0.00368 1.57448 A7 1.57080 -0.00000 0.00000 -0.00000 -0.00001 1.57078 A8 1.57080 0.00163 0.00000 0.00453 0.00368 1.57448 A9 3.14159 0.00000 0.00000 0.00000 -0.00003 3.14157 A10 3.14159 -0.00000 0.00000 -0.00000 -0.00003 3.14157 A11 3.14159 0.00000 0.00000 0.00000 -0.00003 3.14156 A12 3.14159 -0.00000 0.00000 0.00000 -0.00003 3.14156 A13 3.14159 0.00000 0.00000 0.00000 -0.00003 3.14156 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A15 3.14159 -0.00000 0.00000 -0.00000 -0.00003 3.14156 A16 3.14159 0.00244 0.00000 0.00736 0.00736 3.14895 A17 3.14159 -0.00326 0.00000 -0.00907 -0.00736 3.13424 A18 3.14159 0.00280 0.00000 0.01131 0.01131 3.15290 A19 3.14159 -0.00280 0.00000 -0.01131 -0.01131 3.13028 A20 3.14159 -0.00280 0.00000 -0.01131 -0.01131 3.13028 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 0.00280 0.00000 0.01131 0.01131 3.15290 D1 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D2 -1.57080 -0.00122 0.00000 -0.00368 -0.00368 -1.57448 D3 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D4 1.57080 0.00122 0.00000 0.00368 0.00368 1.57448 Item Value Threshold Converged? Maximum Force 0.142940 0.000450 NO RMS Force 0.053550 0.000300 NO Maximum Displacement 0.165110 0.001800 NO RMS Displacement 0.062371 0.001200 NO Predicted change in Energy=-6.879720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.516065 0.729167 0.006545 2 6 0 -0.508880 -1.223946 0.006545 3 8 0 -0.516373 -2.476668 0.006545 4 6 0 -0.508880 0.729167 -1.946567 5 8 0 -0.516373 0.729167 -3.199290 6 6 0 -0.508880 2.682279 0.006545 7 8 0 -0.516373 3.935001 0.006545 8 6 0 -2.448711 0.729167 0.006545 9 8 0 -3.702585 0.729167 0.006545 10 6 0 -0.508880 0.729167 1.959657 11 8 0 -0.516373 0.729167 3.212380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.953126 0.000000 3 O 3.205835 1.252745 0.000000 4 C 1.953126 2.762118 3.753942 0.000000 5 O 3.205835 3.753942 4.533735 1.252745 0.000000 6 C 1.953126 3.906225 5.158953 2.762118 3.753942 7 O 3.205835 5.158953 6.411670 3.753942 4.533735 8 C 1.932645 2.752742 3.743168 2.752742 3.743168 9 O 3.186520 3.743581 4.519881 3.743581 4.519881 10 C 1.953126 2.762118 3.753942 3.906225 5.158953 11 O 3.205835 3.753942 4.533735 5.158953 6.411670 6 7 8 9 10 6 C 0.000000 7 O 1.252745 0.000000 8 C 2.752742 3.743168 0.000000 9 O 3.743581 4.519881 1.253874 0.000000 10 C 2.762118 3.753942 2.752742 3.743581 0.000000 11 O 3.753942 4.533735 3.743168 4.519881 1.252745 11 11 O 0.000000 Stoichiometry C5O5V(1-) Framework group C4V[C4(OCV),2SGV(C2O2)] Deg. of freedom 6 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.000000 -0.000000 0.397048 2 6 0 -0.000000 1.953112 0.404233 3 8 0 -0.000000 3.205835 0.396740 4 6 0 -1.953112 0.000000 0.404233 5 8 0 -3.205835 0.000000 0.396740 6 6 0 -0.000000 -1.953112 0.404233 7 8 0 -0.000000 -3.205835 0.396740 8 6 0 0.000000 0.000000 -1.535598 9 8 0 0.000000 0.000000 -2.789472 10 6 0 1.953112 -0.000000 0.404233 11 8 0 3.205835 -0.000000 0.396740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8436996 0.8436996 0.6011792 Standard basis: LANL2DZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 112 basis functions, 302 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 556.7392654229 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1664 LenP2D= 8959. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T EigKep= 6.33D-03 NBF= 48 10 27 27 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 48 10 27 27 Initial guess from the checkpoint file: "vco5.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 (E) (E) (B2) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (B2) (B1) (E) (E) (A1) (E) (E) (B2) (A2) (E) (E) (A1) (E) (E) (B1) (E) (E) Virtual (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (E) (E) (B1) (A1) (B2) (A1) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (B1) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (A2) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B2) (A1) ExpMin= 1.80D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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=25202859. 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) = -637.999289484 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0711 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1664 LenP2D= 8959. 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 -0.025938254 0.000000000 -0.000000000 2 6 0.002074401 -0.072049602 -0.000000000 3 8 -0.000544570 0.079694042 0.000000000 4 6 0.002074401 -0.000000000 -0.072049602 5 8 -0.000544570 0.000000000 0.079694042 6 6 0.002074401 0.072049602 0.000000000 7 8 -0.000544570 -0.079694042 -0.000000000 8 6 -0.056359584 0.000000000 0.000000000 9 8 0.076178511 -0.000000000 -0.000000000 10 6 0.002074401 -0.000000000 0.072049602 11 8 -0.000544570 -0.000000000 -0.079694042 ------------------------------------------------------------------- Cartesian Forces: Max 0.079694042 RMS 0.041135365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079689359 RMS 0.029749098 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.52D-02 DEPred=-6.88D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9989D-01 Trust test= 1.09D+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 0.02753 Eigenvalues --- 0.08415 0.10259 0.11054 0.11731 0.13943 Eigenvalues --- 0.15195 0.15218 0.15218 0.15218 0.15447 Eigenvalues --- 0.19990 0.25000 0.49884 0.61931 0.61931 Eigenvalues --- 0.61931 0.61977 RFO step: Lambda=-5.50639783D-04 EMin= 2.75002609D-02 Quartic linear search produced a step of 0.83466. Iteration 1 RMS(Cart)= 0.04321633 RMS(Int)= 0.00037902 Iteration 2 RMS(Cart)= 0.00057464 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000632 ClnCor: largest displacement from symmetrization is 1.25D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69087 -0.00764 -0.02662 0.02442 -0.00261 3.68827 R2 3.69087 -0.00764 -0.02662 0.02442 -0.00261 3.68827 R3 3.69087 -0.00764 -0.02662 0.02440 -0.00261 3.68827 R4 3.65217 -0.01982 -0.05892 0.01896 -0.03996 3.61221 R5 3.69087 -0.00764 -0.02662 0.02440 -0.00261 3.68827 R6 2.36734 -0.07969 -0.10608 -0.00414 -0.11022 2.25712 R7 2.36734 -0.07969 -0.10608 -0.00414 -0.11022 2.25712 R8 2.36734 -0.07969 -0.10608 -0.00415 -0.11022 2.25712 R9 2.36948 -0.07618 -0.10430 0.00235 -0.10195 2.26753 R10 2.36734 -0.07969 -0.10608 -0.00415 -0.11022 2.25712 A1 1.57078 -0.00001 -0.00001 -0.00007 -0.00000 1.57078 A2 1.57448 0.00083 0.00307 -0.00248 0.00061 1.57509 A3 1.57078 -0.00001 -0.00001 -0.00001 -0.00000 1.57078 A4 1.57078 -0.00001 -0.00001 0.00002 -0.00000 1.57078 A5 1.57448 0.00111 0.00307 -0.00039 0.00061 1.57509 A6 1.57448 0.00083 0.00307 -0.00248 0.00061 1.57509 A7 1.57078 -0.00001 -0.00001 0.00010 -0.00000 1.57078 A8 1.57448 0.00111 0.00307 -0.00039 0.00061 1.57509 A9 3.14157 -0.00001 -0.00002 -0.00005 -0.00001 3.14156 A10 3.14157 -0.00002 -0.00002 -0.00008 -0.00001 3.14156 A11 3.14156 -0.00001 -0.00002 -0.00074 -0.00002 3.14155 A12 3.14156 -0.00001 -0.00002 -0.00074 -0.00002 3.14155 A13 3.14156 -0.00001 -0.00002 -0.00074 -0.00002 3.14155 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A15 3.14156 -0.00001 -0.00002 -0.00074 -0.00002 3.14155 A16 3.14895 0.00167 0.00614 -0.00497 0.00123 3.15018 A17 3.13424 -0.00222 -0.00614 0.00078 -0.00123 3.13301 A18 3.15290 0.00206 0.00944 -0.02745 -0.01802 3.13488 A19 3.13028 -0.00206 -0.00944 0.02745 0.01802 3.14830 A20 3.13028 -0.00206 -0.00944 0.02745 0.01802 3.14830 A21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.15290 0.00206 0.00944 -0.02745 -0.01802 3.13488 D1 -1.57080 0.00000 0.00000 0.00008 0.00000 -1.57080 D2 -1.57448 -0.00083 -0.00307 0.00248 -0.00061 -1.57509 D3 -1.57080 -0.00000 0.00000 -0.00001 0.00000 -1.57080 D4 1.57448 0.00083 0.00307 -0.00248 0.00061 1.57509 Item Value Threshold Converged? Maximum Force 0.079689 0.000450 NO RMS Force 0.029749 0.000300 NO Maximum Displacement 0.112910 0.001800 NO RMS Displacement 0.043480 0.001200 NO Predicted change in Energy=-2.879814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.534641 0.729167 0.006545 2 6 0 -0.526262 -1.222561 0.006545 3 8 0 -0.514322 -2.416919 0.006545 4 6 0 -0.526262 0.729167 -1.945183 5 8 0 -0.514322 0.729167 -3.139541 6 6 0 -0.526262 2.680895 0.006545 7 8 0 -0.514322 3.875252 0.006545 8 6 0 -2.446143 0.729167 0.006545 9 8 0 -3.646069 0.729167 0.006545 10 6 0 -0.526262 0.729167 1.958273 11 8 0 -0.514322 0.729167 3.152630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.951746 0.000000 3 O 3.146151 1.194417 0.000000 4 C 1.951746 2.760160 3.702329 0.000000 5 O 3.146151 3.702329 4.449237 1.194417 0.000000 6 C 1.951746 3.903456 5.097828 2.760160 3.702329 7 O 3.146151 5.097828 6.292171 3.702329 4.449237 8 C 1.911502 2.737734 3.691854 2.737734 3.691854 9 O 3.111428 3.680005 4.439110 3.680005 4.439110 10 C 1.951746 2.760160 3.702329 3.903456 5.097828 11 O 3.146151 3.702329 4.449237 5.097828 6.292171 6 7 8 9 10 6 C 0.000000 7 O 1.194417 0.000000 8 C 2.737734 3.691854 0.000000 9 O 3.680005 4.439110 1.199926 0.000000 10 C 2.760160 3.702329 2.737734 3.680005 0.000000 11 O 3.702329 4.449237 3.691854 4.439110 1.194417 11 11 O 0.000000 Stoichiometry C5O5V(1-) Framework group C4V[C4(OCV),2SGV(C2O2)] Deg. of freedom 6 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.381818 2 6 0 0.000000 1.951728 0.390198 3 8 0 0.000000 3.146085 0.402138 4 6 0 -1.951728 0.000000 0.390198 5 8 0 -3.146085 0.000000 0.402138 6 6 0 -0.000000 -1.951728 0.390198 7 8 0 -0.000000 -3.146085 0.402138 8 6 0 0.000000 0.000000 -1.529683 9 8 0 0.000000 0.000000 -2.729609 10 6 0 1.951728 -0.000000 0.390198 11 8 0 3.146085 -0.000000 0.402138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8707894 0.8707894 0.6192574 Standard basis: LANL2DZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 112 basis functions, 302 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 566.9547064387 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9043. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T EigKep= 5.81D-03 NBF= 48 10 27 27 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 48 10 27 27 Initial guess from the checkpoint file: "vco5.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 (E) (E) (B2) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (B2) (A2) (E) (E) (A1) (E) (E) (B1) (E) (E) Virtual (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (B1) (A1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A1) (B2) (A2) (E) (E) (E) (E) (A1) (E) (E) (B1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (B1) (E) (E) (A2) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (A1) ExpMin= 1.80D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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=25202859. 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) = -638.021123124 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0693 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9043. 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 -0.022713929 0.000000000 -0.000000000 2 6 0.004856889 0.012314673 -0.000000000 3 8 -0.002059090 -0.006447646 0.000000000 4 6 0.004856889 -0.000000000 0.012314673 5 8 -0.002059090 0.000000000 -0.006447646 6 6 0.004856889 -0.012314673 -0.000000000 7 8 -0.002059090 0.006447646 -0.000000000 8 6 0.016056085 0.000000000 0.000000000 9 8 -0.004533351 0.000000000 -0.000000000 10 6 0.004856889 0.000000000 -0.012314673 11 8 -0.002059090 -0.000000000 0.006447646 ------------------------------------------------------------------- Cartesian Forces: Max 0.022713929 RMS 0.007131836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011522734 RMS 0.003939646 Search for a local minimum. Step number 3 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.18D-02 DEPred=-2.88D-02 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4650D-01 Trust test= 7.58D-01 RLast= 2.49D-01 DXMaxT set to 7.47D-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 0.02761 Eigenvalues --- 0.08411 0.10253 0.11054 0.11731 0.13943 Eigenvalues --- 0.15217 0.15218 0.15218 0.15218 0.15412 Eigenvalues --- 0.19990 0.25000 0.61931 0.61931 0.61931 Eigenvalues --- 0.61950 0.78047 RFO step: Lambda=-4.07527686D-03 EMin= 2.75002242D-02 Quartic linear search produced a step of -0.05482. Iteration 1 RMS(Cart)= 0.05433999 RMS(Int)= 0.00340402 Iteration 2 RMS(Cart)= 0.00505817 RMS(Int)= 0.00013263 Iteration 3 RMS(Cart)= 0.00002015 RMS(Int)= 0.00013177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013177 ClnCor: largest displacement from symmetrization is 1.71D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68827 -0.00586 0.00014 -0.03771 -0.03470 3.65357 R2 3.68827 -0.00586 0.00014 -0.03771 -0.03470 3.65357 R3 3.68827 -0.00585 0.00014 -0.03770 -0.03470 3.65357 R4 3.61221 -0.01152 0.00219 -0.07873 -0.07654 3.53567 R5 3.68827 -0.00585 0.00014 -0.03770 -0.03470 3.65357 R6 2.25712 0.00642 0.00604 -0.00009 0.00591 2.26303 R7 2.25712 0.00642 0.00604 -0.00009 0.00591 2.26303 R8 2.25712 0.00643 0.00604 -0.00009 0.00591 2.26303 R9 2.26753 0.00453 0.00559 -0.00230 0.00328 2.27082 R10 2.25712 0.00643 0.00604 -0.00009 0.00591 2.26303 A1 1.57078 -0.00000 0.00000 -0.00009 -0.00037 1.57041 A2 1.57509 0.00140 -0.00003 0.01564 0.01540 1.59049 A3 1.57078 -0.00001 0.00000 -0.00014 -0.00037 1.57041 A4 1.57078 -0.00001 0.00000 -0.00014 -0.00037 1.57041 A5 1.57509 0.00187 -0.00003 0.01723 0.01540 1.59049 A6 1.57509 0.00140 -0.00003 0.01564 0.01540 1.59049 A7 1.57078 -0.00003 0.00000 -0.00020 -0.00037 1.57041 A8 1.57509 0.00187 -0.00003 0.01723 0.01540 1.59049 A9 3.14156 -0.00001 0.00000 -0.00022 -0.00074 3.14082 A10 3.14156 -0.00002 0.00000 -0.00023 -0.00074 3.14082 A11 3.14155 0.00005 0.00000 0.00141 -0.00458 3.13696 A12 3.14155 0.00005 0.00000 0.00141 -0.00458 3.13696 A13 3.14155 0.00005 0.00000 0.00141 -0.00458 3.13696 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14155 0.00005 0.00000 0.00141 -0.00458 3.13696 A16 3.15018 0.00281 -0.00007 0.03128 0.03078 3.18096 A17 3.13301 -0.00375 0.00007 -0.03446 -0.03078 3.10222 A18 3.13488 0.00407 0.00099 0.12061 0.12093 3.25581 A19 3.14830 -0.00407 -0.00099 -0.12061 -0.12093 3.02738 A20 3.14830 -0.00407 -0.00099 -0.12061 -0.12093 3.02738 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.13488 0.00407 0.00099 0.12061 0.12093 3.25581 D1 -1.57080 -0.00001 0.00000 -0.00005 0.00000 -1.57080 D2 -1.57509 -0.00140 0.00003 -0.01564 -0.01539 -1.59048 D3 -1.57080 -0.00000 0.00000 -0.00001 0.00000 -1.57080 D4 1.57509 0.00140 -0.00003 0.01564 0.01539 1.59048 Item Value Threshold Converged? Maximum Force 0.011523 0.000450 NO RMS Force 0.003940 0.000300 NO Maximum Displacement 0.127778 0.001800 NO RMS Displacement 0.055652 0.001200 NO Predicted change in Energy=-2.313226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.527070 0.729167 0.006545 2 6 0 -0.489006 -1.203844 0.006545 3 8 0 -0.581939 -2.397777 0.006545 4 6 0 -0.489006 0.729167 -1.926465 5 8 0 -0.581939 0.729167 -3.120399 6 6 0 -0.489006 2.662177 0.006545 7 8 0 -0.581939 3.856111 0.006545 8 6 0 -2.398068 0.729167 0.006545 9 8 0 -3.599732 0.729167 0.006545 10 6 0 -0.489006 0.729167 1.939555 11 8 0 -0.581939 0.729167 3.133489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.933385 0.000000 3 O 3.127425 1.197545 0.000000 4 C 1.933385 2.733689 3.677356 0.000000 5 O 3.127425 3.677356 4.422167 1.197545 0.000000 6 C 1.933385 3.866021 5.060808 2.733689 3.677356 7 O 3.127425 5.060808 6.253888 3.677356 4.422167 8 C 1.870998 2.716808 3.616090 2.716808 3.616090 9 O 3.072662 3.662396 4.345671 3.662396 4.345671 10 C 1.933385 2.733689 3.677356 3.866021 5.060808 11 O 3.127425 3.677356 4.422167 5.060808 6.253888 6 7 8 9 10 6 C 0.000000 7 O 1.197545 0.000000 8 C 2.716808 3.616090 0.000000 9 O 3.662396 4.345671 1.201664 0.000000 10 C 2.733689 3.677356 2.716808 3.662396 0.000000 11 O 3.677356 4.422167 3.616090 4.345671 1.197545 11 11 O 0.000000 Stoichiometry C5O5V(1-) Framework group C4V[C4(OCV),2SGV(C2O2)] Deg. of freedom 6 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.000000 0.000000 0.394081 2 6 0 -0.000000 1.933010 0.432145 3 8 0 -0.000000 3.126944 0.339212 4 6 0 -1.933010 0.000000 0.432145 5 8 0 -3.126944 0.000000 0.339212 6 6 0 -0.000000 -1.933010 0.432145 7 8 0 -0.000000 -3.126944 0.339212 8 6 0 0.000000 -0.000000 -1.476917 9 8 0 0.000000 -0.000000 -2.678581 10 6 0 1.933010 -0.000000 0.432145 11 8 0 3.126944 -0.000000 0.339212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8903487 0.8903487 0.6278528 Standard basis: LANL2DZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 112 basis functions, 302 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 571.3273858225 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9088. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T EigKep= 5.43D-03 NBF= 48 10 27 27 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 48 10 27 27 Initial guess from the checkpoint file: "vco5.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 (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (A2) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) Virtual (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (A1) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (A2) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B2) (A1) (A1) ExpMin= 1.80D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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=25202859. 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) = -638.020852126 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0692 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9088. 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 0.023497583 -0.000000000 -0.000000000 2 6 -0.009931038 -0.000110609 -0.000000000 3 8 0.004194560 -0.001058265 0.000000000 4 6 -0.009931038 0.000000000 -0.000110609 5 8 0.004194560 0.000000000 -0.001058265 6 6 -0.009931038 0.000110609 -0.000000000 7 8 0.004194560 0.001058265 -0.000000000 8 6 0.004157110 0.000000000 -0.000000000 9 8 -0.004708781 -0.000000000 -0.000000000 10 6 -0.009931038 0.000000000 0.000110609 11 8 0.004194560 -0.000000000 0.001058265 ------------------------------------------------------------------- Cartesian Forces: Max 0.023497583 RMS 0.005670227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008205330 RMS 0.003541110 Search for a local minimum. Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.71D-04 DEPred=-2.31D-03 R=-1.17D-01 Trust test=-1.17D-01 RLast= 2.70D-01 DXMaxT set to 3.73D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02749 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.05517 Eigenvalues --- 0.09078 0.11043 0.11104 0.11735 0.13943 Eigenvalues --- 0.14826 0.15218 0.15218 0.15218 0.16771 Eigenvalues --- 0.19986 0.24994 0.61931 0.61931 0.61931 Eigenvalues --- 0.62240 0.75935 RFO step: Lambda=-9.96310002D-04 EMin= 2.74924740D-02 Quartic linear search produced a step of -0.52669. Iteration 1 RMS(Cart)= 0.03601207 RMS(Int)= 0.00198774 Iteration 2 RMS(Cart)= 0.00294641 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000628 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000628 ClnCor: largest displacement from symmetrization is 2.19D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65357 0.00104 0.01827 -0.02643 -0.00316 3.65041 R2 3.65357 0.00104 0.01827 -0.02643 -0.00316 3.65041 R3 3.65357 0.00113 0.01827 -0.02615 -0.00316 3.65041 R4 3.53567 0.00055 0.04031 -0.05849 -0.01817 3.51750 R5 3.65357 0.00113 0.01827 -0.02615 -0.00316 3.65041 R6 2.26303 0.00064 -0.00311 0.00764 0.00441 2.26744 R7 2.26303 0.00064 -0.00311 0.00764 0.00441 2.26744 R8 2.26303 0.00073 -0.00311 0.00771 0.00441 2.26744 R9 2.27082 0.00471 -0.00173 0.00841 0.00668 2.27749 R10 2.26303 0.00073 -0.00311 0.00771 0.00441 2.26744 A1 1.57041 0.00022 0.00019 0.00085 0.00032 1.57073 A2 1.59049 -0.00285 -0.00811 -0.00323 -0.01163 1.57885 A3 1.57041 0.00018 0.00019 0.00021 0.00032 1.57073 A4 1.57041 0.00013 0.00019 0.00012 0.00032 1.57073 A5 1.59049 -0.00379 -0.00811 -0.00397 -0.01163 1.57885 A6 1.59049 -0.00284 -0.00811 -0.00322 -0.01163 1.57885 A7 1.57041 0.00000 0.00019 -0.00061 0.00032 1.57073 A8 1.59049 -0.00379 -0.00811 -0.00397 -0.01163 1.57885 A9 3.14082 0.00035 0.00039 0.00097 0.00065 3.14146 A10 3.14082 0.00039 0.00039 0.00105 0.00065 3.14146 A11 3.13696 0.00074 0.00241 0.01183 0.00451 3.14148 A12 3.13696 0.00074 0.00241 0.01183 0.00451 3.14148 A13 3.13696 0.00075 0.00241 0.01185 0.00451 3.14148 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.13696 0.00075 0.00241 0.01185 0.00451 3.14148 A16 3.18096 -0.00569 -0.01621 -0.00643 -0.02326 3.15770 A17 3.10222 0.00758 0.01621 0.00792 0.02326 3.12548 A18 3.25581 -0.00819 -0.06369 -0.02690 -0.09079 3.16502 A19 3.02738 0.00819 0.06369 0.02690 0.09079 3.11817 A20 3.02738 0.00821 0.06369 0.02715 0.09079 3.11817 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.25581 -0.00821 -0.06369 -0.02715 -0.09079 3.16502 D1 -1.57080 -0.00009 0.00000 -0.00071 0.00000 -1.57080 D2 -1.59048 0.00284 0.00811 0.00322 0.01163 -1.57885 D3 -1.57080 0.00000 0.00000 0.00002 0.00000 -1.57080 D4 1.59048 -0.00284 -0.00811 -0.00324 -0.01163 1.57885 Item Value Threshold Converged? Maximum Force 0.008205 0.000450 NO RMS Force 0.003541 0.000300 NO Maximum Displacement 0.080535 0.001800 NO RMS Displacement 0.035644 0.001200 NO Predicted change in Energy=-1.526011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.540620 0.729167 0.006545 2 6 0 -0.525062 -1.202483 0.006545 3 8 0 -0.539322 -2.402278 0.006545 4 6 0 -0.525062 0.729167 -1.925105 5 8 0 -0.539322 0.729167 -3.124900 6 6 0 -0.525062 2.660816 0.006545 7 8 0 -0.539322 3.860611 0.006545 8 6 0 -2.402000 0.729167 0.006545 9 8 0 -3.607196 0.729167 0.006545 10 6 0 -0.525062 0.729167 1.938195 11 8 0 -0.539322 0.729167 3.137990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.931712 0.000000 3 O 3.131445 1.199880 0.000000 4 C 1.931712 2.731765 3.679323 0.000000 5 O 3.131445 3.679323 4.428532 1.199880 0.000000 6 C 1.931712 3.863299 5.063115 2.731765 3.679323 7 O 3.131445 5.063115 6.262890 3.679323 4.428532 8 C 1.861380 2.693356 3.643558 2.693356 3.643558 9 O 3.066577 3.637420 4.383811 3.637420 4.383811 10 C 1.931712 2.731765 3.679323 3.863299 5.063115 11 O 3.131445 3.679323 4.428532 5.063115 6.262890 6 7 8 9 10 6 C 0.000000 7 O 1.199880 0.000000 8 C 2.693356 3.643558 0.000000 9 O 3.637420 4.383811 1.205196 0.000000 10 C 2.731765 3.679323 2.693356 3.637420 0.000000 11 O 3.679323 4.428532 3.643558 4.383811 1.199880 11 11 O 0.000000 Stoichiometry C5O5V(1-) Framework group C4V[C4(OCV),2SGV(C2O2)] Deg. of freedom 6 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.379419 2 6 0 0.000000 1.931650 0.394977 3 8 0 0.000000 3.131445 0.380717 4 6 0 -1.931650 0.000000 0.394977 5 8 0 -3.131445 0.000000 0.380717 6 6 0 -0.000000 -1.931650 0.394977 7 8 0 -0.000000 -3.131445 0.380717 8 6 0 0.000000 0.000000 -1.481961 9 8 0 0.000000 0.000000 -2.687158 10 6 0 1.931650 -0.000000 0.394977 11 8 0 3.131445 -0.000000 0.380717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8879242 0.8879242 0.6266463 Standard basis: LANL2DZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 112 basis functions, 302 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 571.1134151284 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9094. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T EigKep= 5.40D-03 NBF= 48 10 27 27 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 48 10 27 27 Lowest energy guess from the checkpoint file: "vco5.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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 (A1) (B2) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (B1) (A1) (B2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (B1) (A1) (B2) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (A1) Virtual (A1) (B2) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (B1) (A1) (B2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (B1) (A1) (B2) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=25202859. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -638.022297700 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0693 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9094. 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 0.002711190 0.000000000 -0.000000000 2 6 0.001273684 -0.003862625 -0.000000000 3 8 -0.000576170 0.003154761 0.000000000 4 6 0.001273684 0.000000000 -0.003862625 5 8 -0.000576170 0.000000000 0.003154761 6 6 0.001273684 0.003862625 -0.000000000 7 8 -0.000576170 -0.003154761 -0.000000000 8 6 -0.006419431 0.000000000 0.000000000 9 8 0.000918187 0.000000000 -0.000000000 10 6 0.001273684 0.000000000 0.003862625 11 8 -0.000576170 -0.000000000 -0.003154761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006419431 RMS 0.002179166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005501244 RMS 0.001489290 Search for a local minimum. Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -1.17D-03 DEPred=-1.53D-03 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 6.2773D-01 4.1418D-01 Trust test= 7.70D-01 RLast= 1.38D-01 DXMaxT set to 4.14D-01 ITU= 1 -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 0.05910 Eigenvalues --- 0.09160 0.11052 0.11730 0.13943 0.14278 Eigenvalues --- 0.15218 0.15218 0.15218 0.16614 0.17749 Eigenvalues --- 0.19992 0.24999 0.61931 0.61931 0.61932 Eigenvalues --- 0.62274 0.80659 RFO step: Lambda=-1.77542034D-04 EMin= 2.74956098D-02 Quartic linear search produced a step of -0.16400. Iteration 1 RMS(Cart)= 0.00774332 RMS(Int)= 0.00005929 Iteration 2 RMS(Cart)= 0.00007782 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000107 ClnCor: largest displacement from symmetrization is 9.30D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65041 0.00071 0.00621 -0.00236 0.00595 3.65635 R2 3.65041 0.00071 0.00621 -0.00236 0.00595 3.65635 R3 3.65041 0.00071 0.00621 -0.00227 0.00595 3.65635 R4 3.51750 0.00550 0.01553 0.01266 0.02819 3.54569 R5 3.65041 0.00071 0.00621 -0.00227 0.00595 3.65635 R6 2.26744 -0.00315 -0.00169 -0.00194 -0.00365 2.26379 R7 2.26744 -0.00315 -0.00169 -0.00194 -0.00365 2.26379 R8 2.26744 -0.00315 -0.00169 -0.00191 -0.00365 2.26379 R9 2.27749 -0.00092 -0.00163 0.00069 -0.00094 2.27655 R10 2.26744 -0.00315 -0.00169 -0.00191 -0.00365 2.26379 A1 1.57073 -0.00001 0.00001 0.00024 -0.00000 1.57073 A2 1.57885 0.00028 -0.00062 0.00104 0.00029 1.57914 A3 1.57073 -0.00001 0.00001 0.00001 -0.00000 1.57073 A4 1.57073 -0.00001 0.00001 -0.00003 -0.00000 1.57073 A5 1.57885 0.00038 -0.00062 0.00097 0.00029 1.57914 A6 1.57885 0.00028 -0.00062 0.00104 0.00029 1.57914 A7 1.57073 -0.00000 0.00001 -0.00028 -0.00000 1.57073 A8 1.57885 0.00038 -0.00062 0.00097 0.00029 1.57914 A9 3.14146 -0.00001 0.00002 0.00021 -0.00001 3.14145 A10 3.14146 -0.00001 0.00002 0.00025 -0.00001 3.14145 A11 3.14148 -0.00002 0.00001 0.00391 -0.00028 3.14120 A12 3.14148 -0.00002 0.00001 0.00391 -0.00028 3.14120 A13 3.14148 -0.00002 0.00001 0.00392 -0.00028 3.14120 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A15 3.14148 -0.00002 0.00001 0.00392 -0.00028 3.14120 A16 3.15770 0.00057 -0.00123 0.00209 0.00058 3.15828 A17 3.12548 -0.00076 0.00123 -0.00194 -0.00058 3.12491 A18 3.16502 0.00118 -0.00494 0.01780 0.01271 3.17773 A19 3.11817 -0.00118 0.00494 -0.01780 -0.01271 3.10545 A20 3.11817 -0.00118 0.00494 -0.01771 -0.01271 3.10545 A21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.16502 0.00118 -0.00494 0.01771 0.01271 3.17773 D1 -1.57080 0.00000 0.00000 -0.00025 0.00000 -1.57080 D2 -1.57885 -0.00028 0.00062 -0.00104 -0.00029 -1.57914 D3 -1.57080 -0.00000 0.00000 0.00001 0.00000 -1.57080 D4 1.57885 0.00028 -0.00062 0.00104 0.00029 1.57914 Item Value Threshold Converged? Maximum Force 0.005501 0.000450 NO RMS Force 0.001489 0.000300 NO Maximum Displacement 0.015647 0.001800 NO RMS Displacement 0.007321 0.001200 NO Predicted change in Energy=-1.376418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.533983 0.729167 0.006545 2 6 0 -0.517842 -1.205625 0.006545 3 8 0 -0.544687 -2.403273 0.006545 4 6 0 -0.517842 0.729167 -1.928247 5 8 0 -0.544687 0.729167 -3.125894 6 6 0 -0.517842 2.663958 0.006545 7 8 0 -0.544687 3.861606 0.006545 8 6 0 -2.410280 0.729167 0.006545 9 8 0 -3.614980 0.729167 0.006545 10 6 0 -0.517842 0.729167 1.941336 11 8 0 -0.544687 0.729167 3.138984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.934859 0.000000 3 O 3.132458 1.197949 0.000000 4 C 1.934859 2.736208 3.681890 0.000000 5 O 3.132458 3.681890 4.429938 1.197949 0.000000 6 C 1.934859 3.869583 5.067302 2.736208 3.681890 7 O 3.132458 5.067302 6.264878 3.681890 4.429938 8 C 1.876297 2.706426 3.645904 2.706426 3.645904 9 O 3.080997 3.651805 4.386214 3.651805 4.386214 10 C 1.934859 2.736208 3.681890 3.869583 5.067302 11 O 3.132458 3.681890 4.429938 5.067302 6.264878 6 7 8 9 10 6 C 0.000000 7 O 1.197949 0.000000 8 C 2.706426 3.645904 0.000000 9 O 3.651805 4.386214 1.204700 0.000000 10 C 2.736208 3.681890 2.706426 3.651805 0.000000 11 O 3.681890 4.429938 3.645904 4.386214 1.197949 11 11 O 0.000000 Stoichiometry C5O5V(1-) Framework group C4V[C4(OCV),2SGV(C2O2)] Deg. of freedom 6 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 -0.000000 0.385601 2 6 0 0.000000 1.934792 0.401742 3 8 0 0.000000 3.132439 0.374897 4 6 0 -1.934792 0.000000 0.401742 5 8 0 -3.132439 0.000000 0.374897 6 6 0 -0.000000 -1.934792 0.401742 7 8 0 -0.000000 -3.132439 0.374897 8 6 0 -0.000000 0.000000 -1.490696 9 8 0 -0.000000 0.000000 -2.695396 10 6 0 1.934792 -0.000000 0.401742 11 8 0 3.132439 -0.000000 0.374897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852346 0.8852346 0.6258845 Standard basis: LANL2DZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 112 basis functions, 302 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 570.4255616167 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9064. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T EigKep= 5.45D-03 NBF= 48 10 27 27 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 48 10 27 27 Initial guess from the checkpoint file: "vco5.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 (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (A2) (B2) (E) (E) (A1) (E) (E) (B1) (E) (E) Virtual (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (A1) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (A2) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=25202859. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -638.022425123 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0693 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9064. 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 -0.000244795 0.000000000 -0.000000000 2 6 -0.000080470 0.000413354 -0.000000000 3 8 0.000024264 -0.000170417 0.000000000 4 6 -0.000080470 0.000000000 0.000413354 5 8 0.000024264 -0.000000000 -0.000170417 6 6 -0.000080470 -0.000413354 0.000000000 7 8 0.000024264 0.000170417 -0.000000000 8 6 -0.000559221 -0.000000000 0.000000000 9 8 0.001028840 0.000000000 -0.000000000 10 6 -0.000080470 0.000000000 -0.000413354 11 8 0.000024264 -0.000000000 0.000170417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028840 RMS 0.000261640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028840 RMS 0.000214992 Search for a local minimum. Step number 6 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -1.27D-04 DEPred=-1.38D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 6.9657D-01 1.2143D-01 Trust test= 9.26D-01 RLast= 4.05D-02 DXMaxT set to 4.14D-01 ITU= 1 1 -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 0.02760 0.05745 Eigenvalues --- 0.09149 0.11053 0.11731 0.13943 0.14134 Eigenvalues --- 0.15218 0.15218 0.15218 0.16745 0.19145 Eigenvalues --- 0.19990 0.24999 0.61931 0.61931 0.61931 Eigenvalues --- 0.64046 0.80636 RFO step: Lambda=-2.38470545D-06 EMin= 2.75002615D-02 Quartic linear search produced a step of -0.07865. Iteration 1 RMS(Cart)= 0.00100251 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.56D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65635 -0.00024 -0.00047 -0.00101 -0.00147 3.65488 R2 3.65635 -0.00024 -0.00047 -0.00101 -0.00147 3.65488 R3 3.65635 -0.00024 -0.00047 -0.00101 -0.00147 3.65488 R4 3.54569 -0.00047 -0.00222 0.00020 -0.00201 3.54367 R5 3.65635 -0.00024 -0.00047 -0.00101 -0.00147 3.65488 R6 2.26379 0.00017 0.00029 -0.00007 0.00022 2.26401 R7 2.26379 0.00017 0.00029 -0.00007 0.00022 2.26401 R8 2.26379 0.00017 0.00029 -0.00007 0.00022 2.26401 R9 2.27655 -0.00103 0.00007 -0.00152 -0.00144 2.27511 R10 2.26379 0.00017 0.00029 -0.00007 0.00022 2.26401 A1 1.57073 0.00000 0.00000 0.00000 0.00000 1.57073 A2 1.57914 -0.00003 -0.00002 -0.00021 -0.00023 1.57891 A3 1.57073 0.00000 0.00000 0.00000 0.00000 1.57073 A4 1.57073 0.00000 0.00000 0.00000 0.00000 1.57073 A5 1.57914 -0.00004 -0.00002 -0.00023 -0.00023 1.57891 A6 1.57914 -0.00003 -0.00002 -0.00021 -0.00023 1.57891 A7 1.57073 0.00000 0.00000 0.00000 0.00000 1.57073 A8 1.57914 -0.00004 -0.00002 -0.00023 -0.00023 1.57891 A9 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 A10 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 A11 3.14120 0.00000 0.00002 0.00000 0.00000 3.14120 A12 3.14120 0.00000 0.00002 0.00000 0.00000 3.14120 A13 3.14120 0.00000 0.00002 0.00000 0.00000 3.14120 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14120 0.00000 0.00002 0.00000 0.00000 3.14120 A16 3.15828 -0.00007 -0.00005 -0.00042 -0.00046 3.15781 A17 3.12491 0.00009 0.00005 0.00047 0.00046 3.12537 A18 3.17773 -0.00005 -0.00100 0.00061 -0.00039 3.17734 A19 3.10545 0.00005 0.00100 -0.00061 0.00039 3.10584 A20 3.10545 0.00005 0.00100 -0.00061 0.00039 3.10584 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.17773 -0.00005 -0.00100 0.00061 -0.00039 3.17734 D1 -1.57080 -0.00000 0.00000 0.00000 0.00000 -1.57080 D2 -1.57914 0.00003 0.00002 0.00021 0.00023 -1.57891 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57914 -0.00003 -0.00002 -0.00021 -0.00023 1.57891 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.003548 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-2.100285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.533935 0.729167 0.006545 2 6 0 -0.518249 -1.204851 0.006545 3 8 0 -0.544978 -2.402616 0.006545 4 6 0 -0.518249 0.729167 -1.927473 5 8 0 -0.544978 0.729167 -3.125238 6 6 0 -0.518249 2.663184 0.006545 7 8 0 -0.544978 3.860949 0.006545 8 6 0 -2.409166 0.729167 0.006545 9 8 0 -3.613102 0.729167 0.006545 10 6 0 -0.518249 0.729167 1.940562 11 8 0 -0.544978 0.729167 3.138327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.934081 0.000000 3 O 3.131802 1.198063 0.000000 4 C 1.934081 2.735114 3.680924 0.000000 5 O 3.131802 3.680924 4.429009 1.198063 0.000000 6 C 1.934081 3.868035 5.065870 2.735114 3.680924 7 O 3.131802 5.065870 6.263565 3.680924 4.429009 8 C 1.875231 2.704809 3.644620 2.704809 3.644620 9 O 3.079168 3.649458 4.384227 3.649458 4.384227 10 C 1.934081 2.735114 3.680924 3.868035 5.065870 11 O 3.131802 3.680924 4.429009 5.065870 6.263565 6 7 8 9 10 6 C 0.000000 7 O 1.198063 0.000000 8 C 2.704809 3.644620 0.000000 9 O 3.649458 4.384227 1.203937 0.000000 10 C 2.735114 3.680924 2.704809 3.649458 0.000000 11 O 3.680924 4.429009 3.644620 4.384227 1.198063 11 11 O 0.000000 Stoichiometry C5O5V(1-) Framework group C4V[C4(OCV),2SGV(C2O2)] Deg. of freedom 6 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 -0.000000 0.385609 2 6 0 0.000000 1.934017 0.401295 3 8 0 0.000000 3.131783 0.374566 4 6 0 -1.934017 0.000000 0.401295 5 8 0 -3.131783 0.000000 0.374566 6 6 0 -0.000000 -1.934017 0.401295 7 8 0 -0.000000 -3.131783 0.374566 8 6 0 -0.000000 0.000000 -1.489622 9 8 0 -0.000000 0.000000 -2.693558 10 6 0 1.934017 -0.000000 0.401295 11 8 0 3.131783 -0.000000 0.374566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8859066 0.8859066 0.6262001 Standard basis: LANL2DZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 112 basis functions, 302 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 570.6053950770 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9080. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T EigKep= 5.44D-03 NBF= 48 10 27 27 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 48 10 27 27 Initial guess from the checkpoint file: "vco5.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 (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (A2) (B2) (E) (E) (A1) (E) (E) (B1) (E) (E) Virtual (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (A1) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (A2) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=25202859. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -638.022427077 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0692 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9080. 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 0.000042983 -0.000000000 -0.000000000 2 6 -0.000008530 0.000010831 -0.000000000 3 8 -0.000000841 -0.000016895 0.000000000 4 6 -0.000008530 0.000000000 0.000010831 5 8 -0.000000841 -0.000000000 -0.000016895 6 6 -0.000008530 -0.000010831 0.000000000 7 8 -0.000000841 0.000016895 -0.000000000 8 6 0.000210439 0.000000000 0.000000000 9 8 -0.000215935 -0.000000000 0.000000000 10 6 -0.000008530 0.000000000 -0.000010831 11 8 -0.000000841 -0.000000000 0.000016895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215935 RMS 0.000053560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215935 RMS 0.000037050 Search for a local minimum. Step number 7 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -1.95D-06 DEPred=-2.10D-06 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-03 DXNew= 6.9657D-01 1.2124D-02 Trust test= 9.31D-01 RLast= 4.04D-03 DXMaxT set to 4.14D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02766 0.05666 Eigenvalues --- 0.09140 0.11052 0.11730 0.13888 0.13943 Eigenvalues --- 0.15218 0.15218 0.15218 0.17159 0.18588 Eigenvalues --- 0.19990 0.24999 0.61931 0.61931 0.61931 Eigenvalues --- 0.71909 0.82756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-7.14656647D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98982 0.01018 Iteration 1 RMS(Cart)= 0.00016324 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.65D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65488 0.00001 0.00001 -0.00001 -0.00001 3.65488 R2 3.65488 0.00001 0.00001 -0.00001 -0.00001 3.65488 R3 3.65488 0.00001 0.00001 -0.00001 -0.00001 3.65488 R4 3.54367 0.00001 0.00002 -0.00005 -0.00003 3.54364 R5 3.65488 0.00001 0.00001 -0.00001 -0.00001 3.65488 R6 2.26401 0.00002 -0.00000 0.00001 0.00001 2.26402 R7 2.26401 0.00002 -0.00000 0.00001 0.00001 2.26402 R8 2.26401 0.00002 -0.00000 0.00001 0.00001 2.26402 R9 2.27511 0.00022 0.00001 0.00027 0.00028 2.27539 R10 2.26401 0.00002 -0.00000 0.00001 0.00001 2.26402 A1 1.57073 0.00000 -0.00000 -0.00000 0.00000 1.57073 A2 1.57891 -0.00001 0.00000 -0.00010 -0.00010 1.57881 A3 1.57073 0.00000 -0.00000 0.00000 0.00000 1.57073 A4 1.57073 0.00000 -0.00000 0.00000 0.00000 1.57073 A5 1.57891 -0.00001 0.00000 -0.00011 -0.00010 1.57881 A6 1.57891 -0.00001 0.00000 -0.00010 -0.00010 1.57881 A7 1.57073 0.00000 -0.00000 0.00000 0.00000 1.57073 A8 1.57891 -0.00001 0.00000 -0.00011 -0.00010 1.57881 A9 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 A10 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 A11 3.14120 -0.00000 -0.00000 -0.00002 -0.00001 3.14119 A12 3.14120 -0.00000 -0.00000 -0.00002 -0.00001 3.14119 A13 3.14120 -0.00000 -0.00000 -0.00002 -0.00001 3.14119 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A15 3.14120 -0.00000 -0.00000 -0.00002 -0.00001 3.14119 A16 3.15781 -0.00002 0.00000 -0.00020 -0.00019 3.15762 A17 3.12537 0.00002 -0.00000 0.00022 0.00019 3.12557 A18 3.17734 0.00000 0.00000 0.00009 0.00009 3.17744 A19 3.10584 -0.00000 -0.00000 -0.00009 -0.00009 3.10575 A20 3.10584 -0.00000 -0.00000 -0.00009 -0.00009 3.10575 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.17734 0.00000 0.00000 0.00009 0.00009 3.17744 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 -1.57891 0.00001 -0.00000 0.00010 0.00010 -1.57881 D3 -1.57080 0.00000 0.00000 -0.00000 0.00000 -1.57080 D4 1.57891 -0.00001 0.00000 -0.00010 -0.00010 1.57881 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-3.805431D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9341 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9341 -DE/DX = 0.0 ! ! R3 R(1,6) 1.9341 -DE/DX = 0.0 ! ! R4 R(1,8) 1.8752 -DE/DX = 0.0 ! ! R5 R(1,10) 1.9341 -DE/DX = 0.0 ! ! R6 R(2,3) 1.1981 -DE/DX = 0.0 ! ! R7 R(4,5) 1.1981 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1981 -DE/DX = 0.0 ! ! R9 R(8,9) 1.2039 -DE/DX = 0.0002 ! ! R10 R(10,11) 1.1981 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.9962 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.4647 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.9962 -DE/DX = 0.0 ! ! A4 A(4,1,6) 89.9962 -DE/DX = 0.0 ! ! A5 A(4,1,8) 90.4647 -DE/DX = 0.0 ! ! A6 A(6,1,8) 90.4647 -DE/DX = 0.0 ! ! A7 A(6,1,10) 89.9962 -DE/DX = 0.0 ! ! A8 A(8,1,10) 90.4647 -DE/DX = 0.0 ! ! A9 L(2,1,6,4,-1) 179.9925 -DE/DX = 0.0 ! ! A10 L(4,1,10,2,-1) 179.9925 -DE/DX = 0.0 ! ! A11 L(1,2,3,5,-1) 179.9775 -DE/DX = 0.0 ! ! A12 L(1,4,5,3,-1) 179.9775 -DE/DX = 0.0 ! ! A13 L(1,6,7,5,-1) 179.9775 -DE/DX = 0.0 ! ! A14 L(1,8,9,3,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(1,10,11,3,-1) 179.9775 -DE/DX = 0.0 ! ! A16 L(2,1,6,4,-2) 180.9294 -DE/DX = 0.0 ! ! A17 L(4,1,10,2,-2) 179.0706 -DE/DX = 0.0 ! ! A18 L(1,2,3,5,-2) 182.0484 -DE/DX = 0.0 ! ! A19 L(1,4,5,3,-2) 177.9516 -DE/DX = 0.0 ! ! A20 L(1,6,7,5,-2) 177.9516 -DE/DX = 0.0 ! ! A21 L(1,8,9,3,-2) 180.0 -DE/DX = 0.0 ! ! A22 L(1,10,11,3,-2) 182.0484 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,10,8) -90.4647 -DE/DX = 0.0 ! ! D3 D(4,1,8,6) -90.0 -DE/DX = 0.0 ! ! D4 D(6,1,10,8) 90.4647 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.533935 0.729167 0.006545 2 6 0 -0.518249 -1.204851 0.006545 3 8 0 -0.544978 -2.402616 0.006545 4 6 0 -0.518249 0.729167 -1.927473 5 8 0 -0.544978 0.729167 -3.125238 6 6 0 -0.518249 2.663184 0.006545 7 8 0 -0.544978 3.860949 0.006545 8 6 0 -2.409166 0.729167 0.006545 9 8 0 -3.613102 0.729167 0.006545 10 6 0 -0.518249 0.729167 1.940562 11 8 0 -0.544978 0.729167 3.138327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.934081 0.000000 3 O 3.131802 1.198063 0.000000 4 C 1.934081 2.735114 3.680924 0.000000 5 O 3.131802 3.680924 4.429009 1.198063 0.000000 6 C 1.934081 3.868035 5.065870 2.735114 3.680924 7 O 3.131802 5.065870 6.263565 3.680924 4.429009 8 C 1.875231 2.704809 3.644620 2.704809 3.644620 9 O 3.079168 3.649458 4.384227 3.649458 4.384227 10 C 1.934081 2.735114 3.680924 3.868035 5.065870 11 O 3.131802 3.680924 4.429009 5.065870 6.263565 6 7 8 9 10 6 C 0.000000 7 O 1.198063 0.000000 8 C 2.704809 3.644620 0.000000 9 O 3.649458 4.384227 1.203937 0.000000 10 C 2.735114 3.680924 2.704809 3.649458 0.000000 11 O 3.680924 4.429009 3.644620 4.384227 1.198063 11 11 O 0.000000 Stoichiometry C5O5V(1-) Framework group C4V[C4(OCV),2SGV(C2O2)] Deg. of freedom 6 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 -0.000000 0.385609 2 6 0 0.000000 1.934017 0.401295 3 8 0 0.000000 3.131783 0.374566 4 6 0 -1.934017 0.000000 0.401295 5 8 0 -3.131783 0.000000 0.374566 6 6 0 -0.000000 -1.934017 0.401295 7 8 0 -0.000000 -3.131783 0.374566 8 6 0 -0.000000 0.000000 -1.489622 9 8 0 -0.000000 0.000000 -2.693558 10 6 0 1.934017 -0.000000 0.401295 11 8 0 3.131783 -0.000000 0.374566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8859066 0.8859066 0.6262001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (A2) (B2) (E) (E) (A1) (E) (E) (B1) (E) (E) Virtual (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (A1) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (A2) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.07014 -19.07014 -19.07014 -19.07014 -19.03999 Alpha occ. eigenvalues -- -10.15633 -10.15633 -10.15633 -10.15632 -10.13485 Alpha occ. eigenvalues -- -2.46229 -1.50378 -1.50378 -1.50280 -0.97991 Alpha occ. eigenvalues -- -0.97929 -0.97850 -0.97850 -0.94871 -0.43094 Alpha occ. eigenvalues -- -0.40166 -0.40166 -0.39997 -0.38163 -0.31378 Alpha occ. eigenvalues -- -0.30638 -0.29798 -0.29798 -0.29661 -0.29484 Alpha occ. eigenvalues -- -0.29484 -0.28725 -0.28006 -0.27147 -0.26639 Alpha occ. eigenvalues -- -0.26639 -0.24332 -0.23512 -0.23512 -0.06541 Alpha occ. eigenvalues -- -0.05494 -0.05494 Alpha virt. eigenvalues -- 0.03382 0.10110 0.10110 0.11105 0.11866 Alpha virt. eigenvalues -- 0.12298 0.12298 0.15116 0.15116 0.15771 Alpha virt. eigenvalues -- 0.16082 0.17264 0.17264 0.17568 0.19037 Alpha virt. eigenvalues -- 0.21797 0.27259 0.29421 0.29421 0.35652 Alpha virt. eigenvalues -- 0.37517 0.41047 0.41047 0.42314 0.48104 Alpha virt. eigenvalues -- 0.48104 0.50169 0.52571 0.52971 0.52971 Alpha virt. eigenvalues -- 0.54809 0.58786 0.63352 0.64810 0.64810 Alpha virt. eigenvalues -- 0.68131 0.71445 0.71445 0.76326 0.77332 Alpha virt. eigenvalues -- 0.78508 0.78708 0.79860 0.79860 0.81947 Alpha virt. eigenvalues -- 0.81947 0.83187 0.85188 0.90420 0.90420 Alpha virt. eigenvalues -- 0.92551 0.93181 0.95815 0.95815 0.96148 Alpha virt. eigenvalues -- 0.96924 1.06416 1.06416 1.10998 1.13929 Alpha virt. eigenvalues -- 1.13929 1.15532 1.15829 1.37264 1.81785 Alpha virt. eigenvalues -- 1.93667 1.93667 1.94146 1.95027 34.41218 Molecular Orbital Coefficients: 38 39 40 41 42 (E)--O (E)--O (B1)--O (E)--O (E)--O Eigenvalues -- -0.23512 -0.23512 -0.06541 -0.05494 -0.05494 1 1 V 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 2 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 3 3S -0.00000 0.00000 -0.00000 0.00000 -0.00000 4 4PX 0.03013 0.20140 -0.00000 0.00870 0.00575 5 4PY 0.20140 -0.03013 0.00000 -0.00575 0.00870 6 4PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 7 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0.00000 0.00000 96 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 97 3S 0.00000 -0.00001 -0.00008 -0.00004 -0.00000 98 4PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 99 4PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 100 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 101 5PX -0.00000 0.00008 0.00031 -0.00011 -0.00000 102 5PY -0.00000 0.00000 0.00000 -0.00000 0.00001 103 5PZ 0.00001 -0.00014 -0.00023 -0.00025 -0.00000 104 11 O 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 105 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 106 3S -0.00000 0.00000 0.00000 -0.00000 -0.00000 107 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 108 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 109 4PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 110 5PX -0.00000 0.00000 -0.00000 0.00000 0.00000 111 5PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 112 5PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 91 92 93 94 95 91 4PZ 0.80194 92 5PX 0.00000 0.17071 93 5PY 0.00000 0.00000 0.17071 94 5PZ 0.10434 0.00000 0.00000 0.06406 95 10 C 1S 0.00000 0.00000 0.00000 -0.00000 2.09329 96 2S 0.00000 -0.00001 -0.00000 0.00001 -0.04840 97 3S -0.00001 -0.00032 -0.00000 0.00012 -0.03440 98 4PX 0.00000 -0.00006 -0.00000 0.00002 0.00000 99 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 100 4PZ -0.00000 -0.00038 -0.00000 -0.00003 0.00000 101 5PX -0.00013 -0.00029 -0.00000 -0.00025 0.00000 102 5PY -0.00000 -0.00000 0.00005 -0.00000 0.00000 103 5PZ -0.00038 -0.00139 -0.00000 -0.00052 0.00000 104 11 O 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 105 2S 0.00000 0.00000 0.00000 0.00000 -0.00020 106 3S -0.00000 -0.00000 -0.00000 0.00000 0.00077 107 4PX 0.00000 0.00000 0.00000 -0.00000 -0.00463 108 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 109 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5PX 0.00000 0.00003 0.00000 -0.00000 -0.00315 111 5PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 112 5PZ 0.00000 0.00013 0.00000 0.00002 0.00001 96 97 98 99 100 96 2S 0.48620 97 3S 0.28607 0.47615 98 4PX 0.00000 0.00000 0.67596 99 4PY 0.00000 0.00000 -0.00000 0.36621 100 4PZ 0.00000 0.00000 -0.00000 0.00000 0.38707 101 5PX 0.00000 0.00000 0.00151 0.00000 0.00000 102 5PY 0.00000 0.00000 0.00000 0.04940 -0.00000 103 5PZ 0.00000 0.00000 -0.00000 0.00000 0.05557 104 11 O 1S -0.00034 0.00349 -0.00472 -0.00000 -0.00000 105 2S 0.00259 -0.04218 0.05901 0.00000 0.00004 106 3S -0.02339 -0.06058 0.00662 0.00000 0.00003 107 4PX 0.07118 -0.01401 0.17397 0.00000 0.00022 108 4PY 0.00000 -0.00000 0.00000 0.06015 0.00000 109 4PZ -0.00003 -0.00014 0.00034 0.00000 0.05858 110 5PX 0.03119 -0.01111 0.02226 0.00000 0.00005 111 5PY 0.00000 -0.00000 0.00000 0.05422 0.00000 112 5PZ -0.00006 -0.00021 0.00020 0.00000 0.05076 101 102 103 104 105 101 5PX 0.04782 102 5PY -0.00000 0.02437 103 5PZ 0.00000 -0.00000 0.02936 104 11 O 1S -0.00103 -0.00000 -0.00000 2.11709 105 2S 0.01562 0.00000 0.00001 -0.06917 0.58591 106 3S 0.03387 0.00000 -0.00002 -0.04530 0.41029 107 4PX -0.00051 -0.00000 0.00005 0.00000 0.00000 108 4PY -0.00000 0.01673 0.00000 0.00000 0.00000 109 4PZ 0.00000 0.00000 0.01562 0.00000 0.00000 110 5PX 0.00307 0.00000 0.00002 0.00000 0.00000 111 5PY 0.00000 0.02019 0.00000 0.00000 0.00000 112 5PZ -0.00000 -0.00000 0.01714 0.00000 0.00000 106 107 108 109 110 106 3S 0.50625 107 4PX 0.00000 0.81850 108 4PY 0.00000 0.00000 0.86652 109 4PZ 0.00000 -0.00000 0.00000 0.86191 110 5PX 0.00000 0.10417 0.00000 0.00000 0.06067 111 5PY 0.00000 0.00000 0.18772 -0.00000 0.00000 112 5PZ 0.00000 -0.00000 0.00000 0.18772 0.00000 111 112 111 5PY 0.16234 112 5PZ -0.00000 0.16425 Gross orbital populations: 1 1 1 V 1S 0.44782 2 2S 2.00093 3 3S 0.03976 4 4PX 2.00401 5 4PY 2.00401 6 4PZ 1.99814 7 5PX 0.06109 8 5PY 0.06109 9 5PZ 0.02974 10 6PX 0.03273 11 6PY 0.03273 12 6PZ 0.01550 13 7D 0 0.27606 14 7D+1 0.76247 15 7D-1 0.76247 16 7D+2 0.36158 17 7D-2 0.64603 18 8D 0 0.10366 19 8D+1 0.38940 20 8D-1 0.38940 21 8D+2 0.24698 22 8D-2 0.39748 23 2 C 1S 1.99845 24 2S 0.86454 25 3S 0.60040 26 4PX 0.57969 27 4PY 0.94725 28 4PZ 0.60347 29 5PX 0.13565 30 5PY 0.04850 31 5PZ 0.14818 32 3 O 1S 1.99921 33 2S 0.97196 34 3S 0.85252 35 4PX 1.12817 36 4PY 1.14768 37 4PZ 1.12169 38 5PX 0.41097 39 5PY 0.20190 40 5PZ 0.40844 41 4 C 1S 1.99845 42 2S 0.86454 43 3S 0.60040 44 4PX 0.94725 45 4PY 0.57969 46 4PZ 0.60347 47 5PX 0.04850 48 5PY 0.13565 49 5PZ 0.14818 50 5 O 1S 1.99921 51 2S 0.97196 52 3S 0.85252 53 4PX 1.14768 54 4PY 1.12817 55 4PZ 1.12169 56 5PX 0.20190 57 5PY 0.41097 58 5PZ 0.40844 59 6 C 1S 1.99845 60 2S 0.86454 61 3S 0.60040 62 4PX 0.57969 63 4PY 0.94725 64 4PZ 0.60347 65 5PX 0.13565 66 5PY 0.04850 67 5PZ 0.14818 68 7 O 1S 1.99921 69 2S 0.97196 70 3S 0.85252 71 4PX 1.12817 72 4PY 1.14768 73 4PZ 1.12169 74 5PX 0.41097 75 5PY 0.20190 76 5PZ 0.40844 77 8 C 1S 1.99840 78 2S 0.85307 79 3S 0.66848 80 4PX 0.60723 81 4PY 0.60723 82 4PZ 0.94409 83 5PX 0.14577 84 5PY 0.14577 85 5PZ 0.02359 86 9 O 1S 1.99920 87 2S 0.96741 88 3S 0.85982 89 4PX 1.13663 90 4PY 1.13663 91 4PZ 1.13156 92 5PX 0.41783 93 5PY 0.41783 94 5PZ 0.20165 95 10 C 1S 1.99845 96 2S 0.86454 97 3S 0.60040 98 4PX 0.94725 99 4PY 0.57969 100 4PZ 0.60347 101 5PX 0.04850 102 5PY 0.13565 103 5PZ 0.14818 104 11 O 1S 1.99921 105 2S 0.97196 106 3S 0.85252 107 4PX 1.14768 108 4PY 1.12817 109 4PZ 1.12169 110 5PX 0.20190 111 5PY 0.41097 112 5PZ 0.40844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 V 11.840558 0.239933 0.003119 0.239933 0.003119 0.239933 2 C 0.239933 5.205934 0.551667 -0.010569 -0.002212 -0.021396 3 O 0.003119 0.551667 7.694285 -0.002212 0.000121 0.000115 4 C 0.239933 -0.010569 -0.002212 5.205934 0.551667 -0.010569 5 O 0.003119 -0.002212 0.000121 0.551667 7.694285 -0.002212 6 C 0.239933 -0.021396 0.000115 -0.010569 -0.002212 5.205934 7 O 0.003119 0.000115 -0.000000 -0.002212 0.000121 0.551667 8 C 0.256232 -0.020519 -0.002632 -0.020519 -0.002632 -0.020519 9 O -0.005915 -0.004036 0.000168 -0.004036 0.000168 -0.004036 10 C 0.239933 -0.010569 -0.002212 -0.021396 0.000115 -0.010569 11 O 0.003119 -0.002212 0.000121 0.000115 -0.000000 -0.002212 7 8 9 10 11 1 V 0.003119 0.256232 -0.005915 0.239933 0.003119 2 C 0.000115 -0.020519 -0.004036 -0.010569 -0.002212 3 O -0.000000 -0.002632 0.000168 -0.002212 0.000121 4 C -0.002212 -0.020519 -0.004036 -0.021396 0.000115 5 O 0.000121 -0.002632 0.000168 0.000115 -0.000000 6 C 0.551667 -0.020519 -0.004036 -0.010569 -0.002212 7 O 7.694285 -0.002632 0.000168 -0.002212 0.000121 8 C -0.002632 5.271727 0.558285 -0.020519 -0.002632 9 O 0.000168 0.558285 7.731680 -0.004036 0.000168 10 C -0.002212 -0.020519 -0.004036 5.205934 0.551667 11 O 0.000121 -0.002632 0.000168 0.551667 7.694285 Mulliken charges: 1 1 V -0.063083 2 C 0.073864 3 O -0.242539 4 C 0.073864 5 O -0.242539 6 C 0.073864 7 O -0.242539 8 C 0.006362 9 O -0.268577 10 C 0.073864 11 O -0.242539 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 V -0.063083 2 C 0.073864 3 O -0.242539 4 C 0.073864 5 O -0.242539 6 C 0.073864 7 O -0.242539 8 C 0.006362 9 O -0.268577 10 C 0.073864 11 O -0.242539 Electronic spatial extent (au): = 1934.4801 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.6898 Tot= 2.6898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.3035 YY= -95.3035 ZZ= -80.4765 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9423 YY= -4.9423 ZZ= 9.8847 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 38.2906 XYY= 0.0000 XXY= 0.0000 XXZ= -10.0393 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.0393 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1287.4089 YYYY= -1287.4089 ZZZZ= -541.6657 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -317.0416 XXZZ= -235.6378 YYZZ= -235.6378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.706053950770D+02 E-N=-2.639819124727D+03 KE= 5.967044218172D+02 Symmetry A1 KE= 3.302387738233D+02 Symmetry A2 KE= 1.271234134806D+01 Symmetry B1 KE= 1.268766533229D+02 Symmetry B2 KE= 1.268766533229D+02 Orbital energies and kinetic energies (alpha): 1 2 38 (E)--O -0.235116 2.008364 39 (E)--O -0.235116 2.008364 40 (B1)--O -0.065406 2.506167 41 (E)--O -0.054935 2.683604 42 (E)--O -0.054935 2.683604 43 (A1)--V 0.033816 1.663552 44 (E)--V 0.101104 1.998975 45 (E)--V 0.101104 1.998975 46 (B2)--V 0.111054 2.034897 47 (A1)--V 0.118657 0.260960 Total kinetic energy from orbitals= 5.967044218172D+02 1\1\GINC-COMPUTE-0-32\FOpt\RB3LYP\LANL2DZ\C5O5V1(1-)\KATHY\30-Aug-2020 \0\\# opt freq b3lyp/lanl2dz pop=regular geom=connectivity\\Title Card Required\\-1,1\V,-0.533934719,0.72916666,0.0065448\C,-0.5182485004,-1 .2048506554,0.0065448\O,-0.5449782962,-2.4026158927,0.0065448\C,-0.518 2485004,0.72916666,-1.9274725154\O,-0.5449782962,0.72916666,-3.1252377 527\C,-0.5182485004,2.6631839754,0.0065448\O,-0.5449782962,3.860949212 7,0.0065448\C,-2.4091657543,0.72916666,0.0065448\O,-3.6131022826,0.729 16666,0.0065448\C,-0.5182485004,0.72916666,1.9405621154\O,-0.544978296 2,0.72916666,3.1383273527\\Version=ES64L-G16RevA.03\State=1-A1\HF=-638 .0224271\RMSD=2.245e-09\RMSF=5.356e-05\Dipole=1.0582406,0.,0.\Quadrupo le=7.3490118,-3.6745059,-3.6745059,0.,0.,0.\PG=C04V [C4(O1C1V1),2SGV(C 2O2)]\\@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 2 minutes 10.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 8.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 30 12:11:23 2020. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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; 6/28=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: "vco5.chk" ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). V,0,-0.533934719,0.72916666,0.0065448 C,0,-0.5182485004,-1.2048506554,0.0065448 O,0,-0.5449782962,-2.4026158927,0.0065448 C,0,-0.5182485004,0.72916666,-1.9274725154 O,0,-0.5449782962,0.72916666,-3.1252377527 C,0,-0.5182485004,2.6631839754,0.0065448 O,0,-0.5449782962,3.8609492127,0.0065448 C,0,-2.4091657543,0.72916666,0.0065448 O,0,-3.6131022826,0.72916666,0.0065448 C,0,-0.5182485004,0.72916666,1.9405621154 O,0,-0.5449782962,0.72916666,3.1383273527 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9341 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.9341 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.9341 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.8752 calculate D2E/DX2 analytically ! ! R5 R(1,10) 1.9341 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.1981 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.1981 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1981 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.2039 calculate D2E/DX2 analytically ! ! R10 R(10,11) 1.1981 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 89.9962 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 90.4647 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 89.9962 calculate D2E/DX2 analytically ! ! A4 A(4,1,6) 89.9962 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 90.4647 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 90.4647 calculate D2E/DX2 analytically ! ! A7 A(6,1,10) 89.9962 calculate D2E/DX2 analytically ! ! A8 A(8,1,10) 90.4647 calculate D2E/DX2 analytically ! ! A9 L(2,1,6,4,-1) 179.9925 calculate D2E/DX2 analytically ! ! A10 L(4,1,10,2,-1) 179.9925 calculate D2E/DX2 analytically ! ! A11 L(1,2,3,5,-1) 179.9775 calculate D2E/DX2 analytically ! ! A12 L(1,4,5,3,-1) 179.9775 calculate D2E/DX2 analytically ! ! A13 L(1,6,7,5,-1) 179.9775 calculate D2E/DX2 analytically ! ! A14 L(1,8,9,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(1,10,11,3,-1) 179.9775 calculate D2E/DX2 analytically ! ! A16 L(2,1,6,4,-2) 180.9294 calculate D2E/DX2 analytically ! ! A17 L(4,1,10,2,-2) 179.0706 calculate D2E/DX2 analytically ! ! A18 L(1,2,3,5,-2) 182.0484 calculate D2E/DX2 analytically ! ! A19 L(1,4,5,3,-2) 177.9516 calculate D2E/DX2 analytically ! ! A20 L(1,6,7,5,-2) 177.9516 calculate D2E/DX2 analytically ! ! A21 L(1,8,9,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A22 L(1,10,11,3,-2) 182.0484 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) -90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,10,8) -90.4647 calculate D2E/DX2 analytically ! ! D3 D(4,1,8,6) -90.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,10,8) 90.4647 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.533935 0.729167 0.006545 2 6 0 -0.518249 -1.204851 0.006545 3 8 0 -0.544978 -2.402616 0.006545 4 6 0 -0.518249 0.729167 -1.927473 5 8 0 -0.544978 0.729167 -3.125238 6 6 0 -0.518249 2.663184 0.006545 7 8 0 -0.544978 3.860949 0.006545 8 6 0 -2.409166 0.729167 0.006545 9 8 0 -3.613102 0.729167 0.006545 10 6 0 -0.518249 0.729167 1.940562 11 8 0 -0.544978 0.729167 3.138327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.934081 0.000000 3 O 3.131802 1.198063 0.000000 4 C 1.934081 2.735114 3.680924 0.000000 5 O 3.131802 3.680924 4.429009 1.198063 0.000000 6 C 1.934081 3.868035 5.065870 2.735114 3.680924 7 O 3.131802 5.065870 6.263565 3.680924 4.429009 8 C 1.875231 2.704809 3.644620 2.704809 3.644620 9 O 3.079168 3.649458 4.384227 3.649458 4.384227 10 C 1.934081 2.735114 3.680924 3.868035 5.065870 11 O 3.131802 3.680924 4.429009 5.065870 6.263565 6 7 8 9 10 6 C 0.000000 7 O 1.198063 0.000000 8 C 2.704809 3.644620 0.000000 9 O 3.649458 4.384227 1.203937 0.000000 10 C 2.735114 3.680924 2.704809 3.649458 0.000000 11 O 3.680924 4.429009 3.644620 4.384227 1.198063 11 11 O 0.000000 Stoichiometry C5O5V(1-) Framework group C4V[C4(OCV),2SGV(C2O2)] Deg. of freedom 6 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.385609 2 6 0 0.000000 1.934017 0.401295 3 8 0 0.000000 3.131783 0.374566 4 6 0 -1.934017 0.000000 0.401295 5 8 0 -3.131783 0.000000 0.374566 6 6 0 -0.000000 -1.934017 0.401295 7 8 0 -0.000000 -3.131783 0.374566 8 6 0 -0.000000 -0.000000 -1.489622 9 8 0 -0.000000 -0.000000 -2.693558 10 6 0 1.934017 -0.000000 0.401295 11 8 0 3.131783 -0.000000 0.374566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8859066 0.8859066 0.6262001 Standard basis: LANL2DZ (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 112 basis functions, 302 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 570.6053950770 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9080. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T EigKep= 5.44D-03 NBF= 48 10 27 27 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 48 10 27 27 Initial guess from the checkpoint file: "vco5.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 (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (A2) (B2) (E) (E) (A1) (E) (E) (B1) (E) (E) Virtual (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (A1) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (A2) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=25202859. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -638.022427077 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0692 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 112 NOA= 42 NOB= 42 NVA= 70 NVB= 70 **** Warning!!: The smallest alpha delta epsilon is 0.88751323D-01 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9080. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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=25207682. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.63D-14 5.56D-09 XBig12= 6.59D+02 1.60D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.63D-14 5.56D-09 XBig12= 2.23D+02 6.37D+00. 18 vectors produced by pass 2 Test12= 1.63D-14 5.56D-09 XBig12= 2.41D+02 3.31D+00. 18 vectors produced by pass 3 Test12= 1.63D-14 5.56D-09 XBig12= 8.54D+00 7.06D-01. 18 vectors produced by pass 4 Test12= 1.63D-14 5.56D-09 XBig12= 7.98D-02 4.63D-02. 18 vectors produced by pass 5 Test12= 1.63D-14 5.56D-09 XBig12= 4.35D-04 5.16D-03. 18 vectors produced by pass 6 Test12= 1.63D-14 5.56D-09 XBig12= 9.88D-07 2.29D-04. 12 vectors produced by pass 7 Test12= 1.63D-14 5.56D-09 XBig12= 2.40D-09 1.93D-05. 5 vectors produced by pass 8 Test12= 1.63D-14 5.56D-09 XBig12= 1.04D-11 7.01D-07. 3 vectors produced by pass 9 Test12= 1.63D-14 5.56D-09 XBig12= 2.84D-14 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 146 with 18 vectors. Isotropic polarizability for W= 0.000000 125.05 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 (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (A2) (B2) (E) (E) (A1) (E) (E) (B1) (E) (E) Virtual (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (A1) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (A2) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.07014 -19.07014 -19.07014 -19.07014 -19.03999 Alpha occ. eigenvalues -- -10.15633 -10.15633 -10.15633 -10.15632 -10.13485 Alpha occ. eigenvalues -- -2.46229 -1.50378 -1.50378 -1.50280 -0.97991 Alpha occ. eigenvalues -- -0.97929 -0.97850 -0.97850 -0.94871 -0.43094 Alpha occ. eigenvalues -- -0.40166 -0.40166 -0.39997 -0.38163 -0.31378 Alpha occ. eigenvalues -- -0.30638 -0.29798 -0.29798 -0.29661 -0.29484 Alpha occ. eigenvalues -- -0.29484 -0.28725 -0.28006 -0.27147 -0.26639 Alpha occ. eigenvalues -- -0.26639 -0.24332 -0.23512 -0.23512 -0.06541 Alpha occ. eigenvalues -- -0.05494 -0.05494 Alpha virt. eigenvalues -- 0.03382 0.10110 0.10110 0.11105 0.11866 Alpha virt. eigenvalues -- 0.12298 0.12298 0.15116 0.15116 0.15771 Alpha virt. eigenvalues -- 0.16082 0.17264 0.17264 0.17568 0.19037 Alpha virt. eigenvalues -- 0.21797 0.27259 0.29421 0.29421 0.35652 Alpha virt. eigenvalues -- 0.37517 0.41047 0.41047 0.42314 0.48104 Alpha virt. eigenvalues -- 0.48104 0.50169 0.52571 0.52971 0.52971 Alpha virt. eigenvalues -- 0.54809 0.58786 0.63352 0.64810 0.64810 Alpha virt. eigenvalues -- 0.68131 0.71445 0.71445 0.76326 0.77332 Alpha virt. eigenvalues -- 0.78508 0.78708 0.79860 0.79860 0.81947 Alpha virt. eigenvalues -- 0.81947 0.83187 0.85188 0.90420 0.90420 Alpha virt. eigenvalues -- 0.92551 0.93181 0.95815 0.95815 0.96148 Alpha virt. eigenvalues -- 0.96924 1.06416 1.06416 1.10998 1.13929 Alpha virt. eigenvalues -- 1.13929 1.15532 1.15829 1.37264 1.81785 Alpha virt. eigenvalues -- 1.93667 1.93667 1.94146 1.95027 34.41218 Molecular Orbital Coefficients: 38 39 40 41 42 (E)--O (E)--O (B1)--O (E)--O (E)--O Eigenvalues -- -0.23512 -0.23512 -0.06541 -0.05494 -0.05494 1 1 V 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 2 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 3 3S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 4 4PX 0.10712 0.17319 -0.00000 0.00945 -0.00440 5 4PY 0.17319 -0.10712 0.00000 0.00440 0.00945 6 4PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 7 5PX -0.02203 -0.03562 0.00000 -0.02703 0.01259 8 5PY -0.03562 0.02203 -0.00000 -0.01259 -0.02703 9 5PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 10 6PX -0.01257 -0.02032 -0.00000 0.01647 -0.00768 11 6PY -0.02032 0.01257 0.00000 0.00768 0.01647 12 6PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 13 7D 0 -0.00000 0.00000 0.00000 -0.00000 0.00000 14 7D+1 -0.01593 -0.02575 -0.00000 0.49300 -0.22974 15 7D-1 -0.02575 0.01593 0.00000 0.22974 0.49300 16 7D+2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 17 7D-2 0.00000 -0.00000 0.49156 -0.00000 -0.00000 18 8D 0 0.00000 -0.00000 0.00000 -0.00000 -0.00000 19 8D+1 -0.00246 -0.00398 -0.00000 0.26562 -0.12378 20 8D-1 -0.00398 0.00246 0.00000 0.12378 0.26562 21 8D+2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 22 8D-2 0.00000 0.00000 0.29562 -0.00000 -0.00000 23 2 C 1S 0.06931 -0.04287 -0.00000 -0.00147 -0.00315 24 2S -0.13263 0.08203 0.00000 0.00413 0.00886 25 3S -0.26750 0.16544 0.00000 0.00704 0.01510 26 4PX 0.02207 0.03568 0.17413 -0.00239 0.00112 27 4PY 0.27986 -0.17309 -0.00000 -0.00311 -0.00667 28 4PZ 0.00625 -0.00386 0.00000 0.08324 0.17863 29 5PX 0.00585 0.00946 0.04890 0.00530 -0.00247 30 5PY 0.05299 -0.03277 -0.00000 0.00488 0.01047 31 5PZ -0.00295 0.00183 0.00000 0.02757 0.05915 32 3 O 1S 0.00330 -0.00204 0.00000 0.00015 0.00032 33 2S 0.00374 -0.00231 0.00000 0.00021 0.00044 34 3S -0.04408 0.02727 -0.00000 -0.00310 -0.00666 35 4PX 0.08463 0.13683 -0.22011 0.00307 -0.00143 36 4PY -0.19952 0.12340 -0.00000 -0.00167 -0.00359 37 4PZ 0.04857 -0.03004 -0.00000 -0.09621 -0.20647 38 5PX 0.03947 0.06382 -0.13065 -0.00014 0.00006 39 5PY -0.06099 0.03772 0.00000 -0.00225 -0.00482 40 5PZ 0.02264 -0.01400 -0.00000 -0.05952 -0.12772 41 4 C 1S -0.04287 -0.06931 -0.00000 0.00315 -0.00147 42 2S 0.08203 0.13263 0.00000 -0.00886 0.00413 43 3S 0.16544 0.26750 -0.00000 -0.01510 0.00704 44 4PX 0.17309 0.27986 0.00000 -0.00667 0.00311 45 4PY 0.03568 -0.02207 -0.17413 -0.00112 -0.00239 46 4PZ -0.00386 -0.00625 0.00000 -0.17863 0.08324 47 5PX 0.03277 0.05299 -0.00000 0.01047 -0.00488 48 5PY 0.00946 -0.00585 -0.04890 0.00247 0.00530 49 5PZ 0.00183 0.00295 0.00000 -0.05915 0.02757 50 5 O 1S -0.00204 -0.00330 0.00000 -0.00032 0.00015 51 2S -0.00231 -0.00374 0.00000 -0.00044 0.00021 52 3S 0.02727 0.04408 -0.00000 0.00666 -0.00310 53 4PX -0.12340 -0.19952 0.00000 -0.00359 0.00167 54 4PY 0.13683 -0.08463 0.22011 0.00143 0.00307 55 4PZ -0.03004 -0.04857 -0.00000 0.20647 -0.09621 56 5PX -0.03772 -0.06099 0.00000 -0.00482 0.00225 57 5PY 0.06382 -0.03947 0.13065 -0.00006 -0.00014 58 5PZ -0.01400 -0.02264 -0.00000 0.12772 -0.05952 59 6 C 1S -0.06931 0.04287 0.00000 0.00147 0.00315 60 2S 0.13263 -0.08203 -0.00000 -0.00413 -0.00886 61 3S 0.26750 -0.16544 0.00000 -0.00704 -0.01510 62 4PX 0.02207 0.03568 -0.17413 -0.00239 0.00112 63 4PY 0.27986 -0.17309 -0.00000 -0.00311 -0.00667 64 4PZ -0.00625 0.00386 -0.00000 -0.08324 -0.17863 65 5PX 0.00585 0.00946 -0.04890 0.00530 -0.00247 66 5PY 0.05299 -0.03277 0.00000 0.00488 0.01047 67 5PZ 0.00295 -0.00183 -0.00000 -0.02757 -0.05915 68 7 O 1S -0.00330 0.00204 -0.00000 -0.00015 -0.00032 69 2S -0.00374 0.00231 -0.00000 -0.00021 -0.00044 70 3S 0.04408 -0.02727 0.00000 0.00310 0.00666 71 4PX 0.08463 0.13683 0.22011 0.00307 -0.00143 72 4PY -0.19952 0.12340 -0.00000 -0.00167 -0.00359 73 4PZ -0.04857 0.03004 0.00000 0.09621 0.20647 74 5PX 0.03947 0.06382 0.13065 -0.00014 0.00006 75 5PY -0.06099 0.03772 -0.00000 -0.00225 -0.00482 76 5PZ -0.02264 0.01400 0.00000 0.05952 0.12772 77 8 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 78 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 79 3S -0.00000 0.00000 -0.00000 0.00000 0.00000 80 4PX 0.06372 0.10303 0.00000 -0.16988 0.07916 81 4PY 0.10303 -0.06372 -0.00000 -0.07916 -0.16988 82 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 83 5PX 0.01873 0.03028 0.00000 -0.04127 0.01923 84 5PY 0.03028 -0.01873 -0.00000 -0.01923 -0.04127 85 5PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 9 O 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 87 2S -0.00000 0.00000 0.00000 0.00000 0.00000 88 3S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 89 4PX 0.14261 0.23058 -0.00000 0.23219 -0.10820 90 4PY 0.23058 -0.14261 0.00000 0.10820 0.23219 91 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 5PX 0.06257 0.10117 -0.00000 0.13815 -0.06438 93 5PY 0.10117 -0.06257 0.00000 0.06438 0.13815 94 5PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 95 10 C 1S 0.04287 0.06931 0.00000 -0.00315 0.00147 96 2S -0.08203 -0.13263 -0.00000 0.00886 -0.00413 97 3S -0.16544 -0.26750 -0.00000 0.01510 -0.00704 98 4PX 0.17309 0.27986 0.00000 -0.00667 0.00311 99 4PY 0.03568 -0.02207 0.17413 -0.00112 -0.00239 100 4PZ 0.00386 0.00625 -0.00000 0.17863 -0.08324 101 5PX 0.03277 0.05299 0.00000 0.01047 -0.00488 102 5PY 0.00946 -0.00585 0.04890 0.00247 0.00530 103 5PZ -0.00183 -0.00295 -0.00000 0.05915 -0.02757 104 11 O 1S 0.00204 0.00330 0.00000 0.00032 -0.00015 105 2S 0.00231 0.00374 -0.00000 0.00044 -0.00021 106 3S -0.02727 -0.04408 -0.00000 -0.00666 0.00310 107 4PX -0.12340 -0.19952 0.00000 -0.00359 0.00167 108 4PY 0.13683 -0.08463 -0.22011 0.00143 0.00307 109 4PZ 0.03004 0.04857 0.00000 -0.20647 0.09621 110 5PX -0.03772 -0.06099 -0.00000 -0.00482 0.00225 111 5PY 0.06382 -0.03947 -0.13065 -0.00006 -0.00014 112 5PZ 0.01400 0.02264 0.00000 -0.12772 0.05952 43 44 45 46 47 (A1)--V (E)--V (E)--V (B2)--V (A1)--V Eigenvalues -- 0.03382 0.10110 0.10110 0.11105 0.11866 1 1 V 1S 0.07141 0.00000 -0.00000 -0.00000 -0.00047 2 2S -0.04442 0.00000 0.00000 0.00000 0.00532 3 3S 0.22909 0.00000 -0.00000 0.00000 0.46909 4 4PX 0.00000 -0.01043 0.01014 0.00000 -0.00000 5 4PY -0.00000 -0.01014 -0.01043 -0.00000 -0.00000 6 4PZ -0.13486 0.00000 -0.00000 0.00000 0.01474 7 5PX -0.00000 0.14337 -0.13942 -0.00000 0.00000 8 5PY 0.00000 0.13942 0.14337 0.00000 0.00000 9 5PZ 0.26554 -0.00000 -0.00000 -0.00000 -0.65370 10 6PX 0.00000 0.00880 -0.00856 0.00000 0.00000 11 6PY -0.00000 0.00856 0.00880 -0.00000 -0.00000 12 6PZ 0.07890 0.00000 -0.00000 0.00000 1.25012 13 7D 0 0.30261 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0.86454 97 3S 0.60040 98 4PX 0.94725 99 4PY 0.57969 100 4PZ 0.60347 101 5PX 0.04850 102 5PY 0.13565 103 5PZ 0.14818 104 11 O 1S 1.99921 105 2S 0.97196 106 3S 0.85252 107 4PX 1.14768 108 4PY 1.12817 109 4PZ 1.12169 110 5PX 0.20190 111 5PY 0.41097 112 5PZ 0.40844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 V 11.840558 0.239933 0.003119 0.239933 0.003119 0.239933 2 C 0.239933 5.205934 0.551667 -0.010569 -0.002212 -0.021396 3 O 0.003119 0.551667 7.694285 -0.002212 0.000121 0.000115 4 C 0.239933 -0.010569 -0.002212 5.205934 0.551667 -0.010569 5 O 0.003119 -0.002212 0.000121 0.551667 7.694285 -0.002212 6 C 0.239933 -0.021396 0.000115 -0.010569 -0.002212 5.205934 7 O 0.003119 0.000115 -0.000000 -0.002212 0.000121 0.551667 8 C 0.256232 -0.020519 -0.002632 -0.020519 -0.002632 -0.020519 9 O -0.005915 -0.004036 0.000168 -0.004036 0.000168 -0.004036 10 C 0.239933 -0.010569 -0.002212 -0.021396 0.000115 -0.010569 11 O 0.003119 -0.002212 0.000121 0.000115 -0.000000 -0.002212 7 8 9 10 11 1 V 0.003119 0.256232 -0.005915 0.239933 0.003119 2 C 0.000115 -0.020519 -0.004036 -0.010569 -0.002212 3 O -0.000000 -0.002632 0.000168 -0.002212 0.000121 4 C -0.002212 -0.020519 -0.004036 -0.021396 0.000115 5 O 0.000121 -0.002632 0.000168 0.000115 -0.000000 6 C 0.551667 -0.020519 -0.004036 -0.010569 -0.002212 7 O 7.694285 -0.002632 0.000168 -0.002212 0.000121 8 C -0.002632 5.271727 0.558285 -0.020519 -0.002632 9 O 0.000168 0.558285 7.731680 -0.004036 0.000168 10 C -0.002212 -0.020519 -0.004036 5.205934 0.551667 11 O 0.000121 -0.002632 0.000168 0.551667 7.694285 Mulliken charges: 1 1 V -0.063083 2 C 0.073864 3 O -0.242539 4 C 0.073864 5 O -0.242539 6 C 0.073864 7 O -0.242539 8 C 0.006362 9 O -0.268576 10 C 0.073864 11 O -0.242539 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 V -0.063083 2 C 0.073864 3 O -0.242539 4 C 0.073864 5 O -0.242539 6 C 0.073864 7 O -0.242539 8 C 0.006362 9 O -0.268576 10 C 0.073864 11 O -0.242539 APT charges: 1 1 V -1.812957 2 C 1.303585 3 O -1.099681 4 C 1.303585 5 O -1.099681 6 C 1.303585 7 O -1.099681 8 C 0.928110 9 O -0.930768 10 C 1.303585 11 O -1.099681 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 V -1.812957 2 C 1.303585 3 O -1.099681 4 C 1.303585 5 O -1.099681 6 C 1.303585 7 O -1.099681 8 C 0.928110 9 O -0.930768 10 C 1.303585 11 O -1.099681 Electronic spatial extent (au): = 1934.4801 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 2.6898 Tot= 2.6898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.3035 YY= -95.3035 ZZ= -80.4765 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9423 YY= -4.9423 ZZ= 9.8847 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 38.2906 XYY= 0.0000 XXY= 0.0000 XXZ= -10.0393 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.0393 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1287.4089 YYYY= -1287.4089 ZZZZ= -541.6657 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.0416 XXZZ= -235.6378 YYZZ= -235.6378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.706053950770D+02 E-N=-2.639819127248D+03 KE= 5.967044226545D+02 Symmetry A1 KE= 3.302387739203D+02 Symmetry A2 KE= 1.271234168137D+01 Symmetry B1 KE= 1.268766535264D+02 Symmetry B2 KE= 1.268766535264D+02 Orbital energies and kinetic energies (alpha): 1 2 38 (E)--O -0.235116 2.008364 39 (E)--O -0.235116 2.008364 40 (B1)--O -0.065407 2.506167 41 (E)--O -0.054935 2.683604 42 (E)--O -0.054935 2.683604 43 (A1)--V 0.033816 1.663552 44 (E)--V 0.101104 1.998975 45 (E)--V 0.101104 1.998975 46 (B2)--V 0.111054 2.034898 47 (A1)--V 0.118657 0.260961 Total kinetic energy from orbitals= 5.967044226545D+02 Exact polarizability: 147.112 0.000 147.112 0.000 -0.000 80.915 Approx polarizability: 396.658 -0.000 396.658 -0.000 0.000 167.414 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14323 LenC2= 1668 LenP2D= 9080. 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 --- -0.7456 -0.0012 -0.0011 -0.0002 1.7331 1.7332 Low frequencies --- 38.0564 66.6740 66.6740 Diagonal vibrational polarizability: 41.5261883 41.5261856 19.5253434 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 B2 E E Frequencies -- 38.0564 66.6740 66.6740 Red. masses -- 15.2516 15.8511 15.8511 Frc consts -- 0.0130 0.0415 0.0415 IR Inten -- 0.0000 0.7916 0.7916 Atom AN X Y Z X Y Z X Y Z 1 23 -0.00 0.00 0.00 -0.11 0.00 -0.00 -0.00 -0.11 0.00 2 6 -0.00 0.00 0.22 0.17 0.00 -0.00 0.00 -0.13 0.08 3 8 -0.00 0.01 0.45 0.54 0.00 -0.00 0.00 -0.12 0.19 4 6 0.00 0.00 -0.22 -0.13 -0.00 -0.08 -0.00 0.17 -0.00 5 8 0.01 -0.00 -0.45 -0.12 -0.00 -0.19 -0.00 0.54 -0.00 6 6 -0.00 -0.00 0.22 0.17 0.00 0.00 0.00 -0.13 -0.08 7 8 -0.00 -0.01 0.45 0.54 0.00 0.00 0.00 -0.12 -0.19 8 6 0.00 -0.00 0.00 -0.21 0.00 -0.00 -0.00 -0.21 0.00 9 8 0.00 -0.00 0.00 -0.38 0.00 -0.00 -0.00 -0.38 0.00 10 6 -0.00 0.00 -0.22 -0.13 -0.00 0.08 -0.00 0.17 0.00 11 8 -0.01 -0.00 -0.45 -0.12 -0.00 0.19 -0.00 0.54 0.00 4 5 6 B1 E E Frequencies -- 83.3791 93.0320 93.0320 Red. masses -- 15.4984 16.5840 16.5840 Frc consts -- 0.0635 0.0846 0.0846 IR Inten -- 0.0000 2.1536 2.1536 Atom AN X Y Z X Y Z X Y Z 1 23 -0.00 -0.00 0.00 -0.18 0.00 0.00 -0.00 -0.18 0.00 2 6 0.18 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.20 -0.09 3 8 0.47 -0.00 -0.00 0.24 0.00 0.00 0.00 -0.20 -0.32 4 6 -0.00 -0.18 0.00 -0.20 0.00 0.09 -0.00 -0.00 0.00 5 8 -0.00 -0.47 0.00 -0.20 -0.00 0.32 -0.00 0.24 0.00 6 6 -0.18 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.20 0.09 7 8 -0.47 -0.00 0.00 0.24 0.00 -0.00 0.00 -0.20 0.32 8 6 0.00 0.00 0.00 0.17 -0.00 0.00 0.00 0.17 0.00 9 8 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 0.66 0.00 10 6 -0.00 0.18 -0.00 -0.20 0.00 -0.09 -0.00 -0.00 -0.00 11 8 -0.00 0.47 -0.00 -0.20 -0.00 -0.32 -0.00 0.24 -0.00 7 8 9 A1 E E Frequencies -- 94.9900 360.2426 360.2426 Red. masses -- 18.8863 12.7034 12.7034 Frc consts -- 0.1004 0.9713 0.9713 IR Inten -- 1.8311 0.0193 0.0193 Atom AN X Y Z X Y Z X Y Z 1 23 0.00 0.00 0.31 0.02 0.00 0.00 0.00 -0.02 -0.00 2 6 0.00 0.00 0.02 0.02 -0.00 -0.00 0.00 0.02 0.59 3 8 -0.00 -0.01 -0.41 -0.00 -0.00 0.00 -0.00 0.00 -0.25 4 6 -0.00 0.00 0.02 -0.02 0.00 0.59 -0.00 -0.02 0.00 5 8 0.01 -0.00 -0.41 -0.00 -0.00 -0.25 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.02 0.02 -0.00 0.00 0.00 0.02 -0.59 7 8 -0.00 0.01 -0.41 -0.00 -0.00 -0.00 -0.00 0.00 0.25 8 6 -0.00 -0.00 0.34 -0.35 -0.00 0.00 -0.00 0.35 -0.00 9 8 -0.00 -0.00 0.34 0.20 0.00 0.00 0.00 -0.20 -0.00 10 6 0.00 0.00 0.02 -0.02 0.00 -0.59 -0.00 -0.02 -0.00 11 8 -0.01 -0.00 -0.41 -0.00 -0.00 0.25 -0.00 0.00 0.00 10 11 12 A2 A1 B2 Frequencies -- 364.9549 402.9089 411.4727 Red. masses -- 12.7060 14.1781 14.1394 Frc consts -- 0.9971 1.3561 1.4105 IR Inten -- 0.0000 1.0031 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 0.34 0.01 0.00 0.34 0.05 3 8 -0.21 0.00 -0.00 0.00 0.37 -0.01 -0.00 0.37 -0.02 4 6 -0.00 0.45 0.00 -0.34 0.00 0.01 0.34 0.00 -0.05 5 8 -0.00 -0.21 -0.00 -0.37 -0.00 -0.01 0.37 -0.00 0.02 6 6 -0.45 -0.00 -0.00 0.00 -0.34 0.01 0.00 -0.34 0.05 7 8 0.21 -0.00 0.00 -0.00 -0.37 -0.01 -0.00 -0.37 -0.02 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 8 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.45 -0.00 0.34 0.00 0.01 -0.34 0.00 -0.05 11 8 -0.00 0.21 0.00 0.37 -0.00 -0.01 -0.37 -0.00 0.02 13 14 15 E E A1 Frequencies -- 477.4211 477.4211 489.5228 Red. masses -- 14.8857 14.8857 14.6929 Frc consts -- 1.9991 1.9991 2.0745 IR Inten -- 16.8408 16.8408 0.2670 Atom AN X Y Z X Y Z X Y Z 1 23 -0.00 0.21 0.00 0.21 0.00 0.00 0.00 0.00 -0.17 2 6 -0.00 -0.31 -0.10 0.38 -0.00 -0.00 0.00 0.00 -0.27 3 8 0.00 -0.33 0.02 -0.14 -0.00 0.00 -0.00 0.01 0.09 4 6 0.00 0.38 -0.00 -0.31 0.00 0.10 -0.00 0.00 -0.27 5 8 0.00 -0.14 0.00 -0.33 -0.00 -0.02 -0.01 -0.00 0.09 6 6 -0.00 -0.31 0.10 0.38 -0.00 0.00 0.00 -0.00 -0.27 7 8 0.00 -0.33 -0.02 -0.14 -0.00 -0.00 -0.00 -0.01 0.09 8 6 -0.00 0.41 -0.00 0.41 0.00 -0.00 0.00 0.00 0.53 9 8 0.00 -0.14 -0.00 -0.14 -0.00 -0.00 -0.00 -0.00 0.60 10 6 0.00 0.38 0.00 -0.31 0.00 -0.10 0.00 0.00 -0.27 11 8 0.00 -0.14 -0.00 -0.33 -0.00 0.02 0.01 -0.00 0.09 16 17 18 B2 B1 E Frequencies -- 503.1687 526.6856 553.8930 Red. masses -- 12.4822 12.2955 12.3845 Frc consts -- 1.8620 2.0096 2.2386 IR Inten -- 0.0000 0.0000 5.4606 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 0.03 -0.00 2 6 0.00 -0.02 0.47 0.48 -0.00 -0.00 0.00 -0.01 -0.22 3 8 -0.00 -0.05 -0.17 -0.14 -0.00 0.00 -0.00 0.00 0.05 4 6 -0.02 -0.00 -0.47 -0.00 -0.48 -0.00 0.00 -0.43 -0.00 5 8 -0.05 0.00 0.17 -0.00 0.14 0.00 -0.00 0.14 0.00 6 6 -0.00 0.02 0.47 -0.48 -0.00 -0.00 0.00 -0.01 0.22 7 8 0.00 0.05 -0.17 0.14 -0.00 0.00 -0.00 0.00 -0.05 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.66 0.00 9 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.21 0.00 10 6 0.02 -0.00 -0.47 -0.00 0.48 0.00 0.00 -0.43 0.00 11 8 0.05 0.00 0.17 -0.00 -0.14 -0.00 -0.00 0.14 -0.00 19 20 21 E E E Frequencies -- 553.8930 659.5312 659.5312 Red. masses -- 12.3845 18.5012 18.5012 Frc consts -- 2.2386 4.7416 4.7416 IR Inten -- 5.4606 58.6945 58.6945 Atom AN X Y Z X Y Z X Y Z 1 23 0.03 0.00 -0.00 0.39 0.00 0.00 -0.00 0.39 -0.00 2 6 -0.43 -0.00 -0.00 -0.42 -0.00 0.00 0.00 -0.16 0.18 3 8 0.14 0.00 0.00 0.13 -0.00 -0.00 -0.00 -0.20 -0.04 4 6 -0.01 -0.00 0.22 -0.16 -0.00 -0.18 0.00 -0.42 0.00 5 8 0.00 0.00 -0.05 -0.20 0.00 0.04 0.00 0.13 -0.00 6 6 -0.43 -0.00 0.00 -0.42 -0.00 -0.00 0.00 -0.16 -0.18 7 8 0.14 0.00 -0.00 0.13 -0.00 0.00 -0.00 -0.20 0.04 8 6 0.66 0.00 0.00 -0.50 -0.00 -0.00 0.00 -0.50 -0.00 9 8 -0.21 -0.00 0.00 0.14 0.00 -0.00 -0.00 0.14 -0.00 10 6 -0.01 -0.00 -0.22 -0.16 -0.00 0.18 0.00 -0.42 -0.00 11 8 0.00 0.00 0.05 -0.20 0.00 -0.04 0.00 0.13 0.00 22 23 24 A1 A1 E Frequencies -- 682.7845 1787.6162 1800.9773 Red. masses -- 17.4025 13.2982 13.3622 Frc consts -- 4.7800 25.0374 25.5355 IR Inten -- 74.8833 1125.1718 2884.7933 Atom AN X Y Z X Y Z X Y Z 1 23 -0.00 0.00 0.36 -0.00 -0.00 -0.01 0.00 -0.01 0.00 2 6 0.00 -0.01 -0.43 0.00 0.15 -0.01 -0.00 0.57 -0.02 3 8 -0.00 0.02 0.12 -0.00 -0.10 0.00 -0.00 -0.41 0.01 4 6 0.01 -0.00 -0.43 -0.15 0.00 -0.01 -0.00 0.00 -0.00 5 8 -0.02 0.00 0.12 0.10 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.43 -0.00 -0.15 -0.01 -0.00 0.57 0.02 7 8 -0.00 -0.02 0.12 0.00 0.10 0.00 -0.00 -0.41 -0.01 8 6 0.00 -0.00 -0.18 0.00 0.00 0.77 -0.00 0.01 -0.00 9 8 -0.00 0.00 -0.22 -0.00 0.00 -0.53 0.00 -0.00 0.00 10 6 -0.01 -0.00 -0.43 0.15 0.00 -0.01 -0.00 0.00 0.00 11 8 0.02 0.00 0.12 -0.10 0.00 0.00 0.00 0.00 -0.00 25 26 27 E B2 A1 Frequencies -- 1800.9773 1828.4490 1932.8035 Red. masses -- 13.3622 13.2801 13.2676 Frc consts -- 25.5355 26.1587 29.2023 IR Inten -- 2884.7934 0.0000 9.6703 Atom AN X Y Z X Y Z X Y Z 1 23 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 2 6 0.00 0.00 -0.00 -0.00 0.41 -0.02 -0.00 0.38 -0.01 3 8 0.00 -0.00 0.00 0.00 -0.28 0.01 -0.00 -0.26 0.01 4 6 0.57 0.00 0.02 0.41 -0.00 0.02 -0.38 -0.00 -0.01 5 8 -0.41 0.00 -0.01 -0.28 -0.00 -0.01 0.26 0.00 0.01 6 6 0.00 0.00 0.00 0.00 -0.41 -0.02 -0.00 -0.38 -0.01 7 8 0.00 -0.00 -0.00 -0.00 0.28 0.01 0.00 0.26 0.01 8 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.30 9 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.20 10 6 0.57 0.00 -0.02 -0.41 -0.00 0.02 0.38 -0.00 -0.01 11 8 -0.41 0.00 0.01 0.28 -0.00 -0.01 -0.26 0.00 0.01 ------------------- - 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 Molecular mass: 190.91854 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2037.168662037.168662882.05200 X 0.89370 0.44866 0.00000 Y -0.44866 0.89370 0.00000 Z 0.00000 -0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04252 0.04252 0.03005 Rotational constants (GHZ): 0.88591 0.88591 0.62620 Zero-point vibrational energy 102701.4 (Joules/Mol) 24.54623 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.75 95.93 95.93 119.96 133.85 (Kelvin) 133.85 136.67 518.31 518.31 525.09 579.70 592.02 686.90 686.90 704.31 723.95 757.78 796.93 796.93 948.92 948.92 982.37 2571.98 2591.20 2591.20 2630.73 2780.87 Zero-point correction= 0.039117 (Hartree/Particle) Thermal correction to Energy= 0.050970 Thermal correction to Enthalpy= 0.051914 Thermal correction to Gibbs Free Energy= 0.000186 Sum of electronic and zero-point Energies= -637.983310 Sum of electronic and thermal Energies= -637.971457 Sum of electronic and thermal Enthalpies= -637.970513 Sum of electronic and thermal Free Energies= -638.022241 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.984 38.632 108.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.646 Rotational 0.889 2.981 28.104 Vibrational 30.207 32.670 39.121 Vibration 1 0.594 1.982 5.358 Vibration 2 0.598 1.970 4.249 Vibration 3 0.598 1.970 4.249 Vibration 4 0.600 1.961 3.810 Vibration 5 0.602 1.954 3.595 Vibration 6 0.602 1.954 3.595 Vibration 7 0.603 1.953 3.555 Vibration 8 0.735 1.554 1.121 Vibration 9 0.735 1.554 1.121 Vibration 10 0.738 1.544 1.101 Vibration 11 0.768 1.464 0.952 Vibration 12 0.775 1.445 0.921 Vibration 13 0.834 1.300 0.717 Vibration 14 0.834 1.300 0.717 Vibration 15 0.845 1.273 0.685 Vibration 16 0.858 1.243 0.650 Vibration 17 0.882 1.191 0.595 Vibration 18 0.909 1.131 0.536 Vibration 19 0.909 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.821372D+00 -0.085460 -0.196779 Total V=0 0.807327D+18 17.907049 41.232505 Vib (Bot) 0.255947D-13 -13.591849 -31.296390 Vib (Bot) 1 0.543755D+01 0.735403 1.693328 Vib (Bot) 2 0.309466D+01 0.490613 1.129678 Vib (Bot) 3 0.309466D+01 0.490613 1.129678 Vib (Bot) 4 0.246864D+01 0.392459 0.903669 Vib (Bot) 5 0.220886D+01 0.344168 0.792476 Vib (Bot) 6 0.220886D+01 0.344168 0.792476 Vib (Bot) 7 0.216256D+01 0.334968 0.771292 Vib (Bot) 8 0.508715D+00 -0.293526 -0.675868 Vib (Bot) 9 0.508715D+00 -0.293526 -0.675868 Vib (Bot) 10 0.500563D+00 -0.300541 -0.692022 Vib (Bot) 11 0.441429D+00 -0.355139 -0.817737 Vib (Bot) 12 0.429498D+00 -0.367039 -0.845138 Vib (Bot) 13 0.351086D+00 -0.454587 -1.046725 Vib (Bot) 14 0.351086D+00 -0.454587 -1.046725 Vib (Bot) 15 0.338850D+00 -0.469993 -1.082198 Vib (Bot) 16 0.325716D+00 -0.487161 -1.121730 Vib (Bot) 17 0.304588D+00 -0.516288 -1.188797 Vib (Bot) 18 0.282266D+00 -0.549341 -1.264905 Vib (Bot) 19 0.282266D+00 -0.549341 -1.264905 Vib (V=0) 0.251571D+05 4.400660 10.132894 Vib (V=0) 1 0.596049D+01 0.775282 1.785152 Vib (V=0) 2 0.363479D+01 0.560480 1.290552 Vib (V=0) 3 0.363479D+01 0.560480 1.290552 Vib (V=0) 4 0.301877D+01 0.479830 1.104850 Vib (V=0) 5 0.276474D+01 0.441655 1.016947 Vib (V=0) 6 0.276474D+01 0.441655 1.016947 Vib (V=0) 7 0.271961D+01 0.434506 1.000488 Vib (V=0) 8 0.121330D+01 0.083967 0.193340 Vib (V=0) 9 0.121330D+01 0.083967 0.193340 Vib (V=0) 10 0.120750D+01 0.081889 0.188556 Vib (V=0) 11 0.116698D+01 0.067063 0.154418 Vib (V=0) 12 0.115914D+01 0.064137 0.147680 Vib (V=0) 13 0.111095D+01 0.045695 0.105216 Vib (V=0) 14 0.111095D+01 0.045695 0.105216 Vib (V=0) 15 0.110400D+01 0.042970 0.098942 Vib (V=0) 16 0.109673D+01 0.040101 0.092336 Vib (V=0) 17 0.108547D+01 0.035617 0.082012 Vib (V=0) 18 0.107417D+01 0.031074 0.071551 Vib (V=0) 19 0.107417D+01 0.031074 0.071551 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103687D+09 8.015726 18.456891 Rotational 0.309502D+06 5.490664 12.642720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 23 0.000043016 0.000000000 -0.000000000 2 6 -0.000008533 0.000010857 0.000000000 3 8 -0.000000842 -0.000016917 -0.000000000 4 6 -0.000008533 0.000000000 0.000010857 5 8 -0.000000842 0.000000000 -0.000016917 6 6 -0.000008533 -0.000010857 -0.000000000 7 8 -0.000000842 0.000016917 0.000000000 8 6 0.000210274 -0.000000000 -0.000000000 9 8 -0.000215788 -0.000000000 -0.000000000 10 6 -0.000008533 0.000000000 -0.000010857 11 8 -0.000000842 0.000000000 0.000016917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215788 RMS 0.000053524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215788 RMS 0.000037028 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 --- 0.01389 0.02710 0.02870 0.04062 0.04441 Eigenvalues --- 0.05309 0.05442 0.06815 0.07360 0.09195 Eigenvalues --- 0.10088 0.12213 0.13676 0.13979 0.14333 Eigenvalues --- 0.14459 0.14918 0.15220 0.16317 0.18084 Eigenvalues --- 0.18660 0.19441 0.82426 0.84628 0.85158 Eigenvalues --- 0.85159 0.92515 Angle between quadratic step and forces= 61.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028377 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.14D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65488 0.00001 0.00000 0.00004 0.00004 3.65492 R2 3.65488 0.00001 0.00000 0.00004 0.00004 3.65492 R3 3.65488 0.00001 0.00000 0.00004 0.00004 3.65492 R4 3.54367 0.00001 0.00000 -0.00005 -0.00005 3.54363 R5 3.65488 0.00001 0.00000 0.00004 0.00004 3.65492 R6 2.26401 0.00002 0.00000 0.00001 0.00001 2.26402 R7 2.26401 0.00002 0.00000 0.00001 0.00001 2.26402 R8 2.26401 0.00002 0.00000 0.00001 0.00001 2.26402 R9 2.27511 0.00022 0.00000 0.00026 0.00026 2.27537 R10 2.26401 0.00002 0.00000 0.00001 0.00001 2.26402 A1 1.57073 0.00000 0.00000 0.00000 0.00000 1.57073 A2 1.57891 -0.00001 0.00000 -0.00016 -0.00016 1.57875 A3 1.57073 0.00000 0.00000 0.00000 0.00000 1.57073 A4 1.57073 0.00000 0.00000 0.00000 0.00000 1.57073 A5 1.57891 -0.00001 0.00000 -0.00016 -0.00016 1.57875 A6 1.57891 -0.00001 0.00000 -0.00016 -0.00016 1.57875 A7 1.57073 0.00000 0.00000 0.00000 0.00000 1.57073 A8 1.57891 -0.00001 0.00000 -0.00016 -0.00016 1.57875 A9 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 A10 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 A11 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14119 A12 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14119 A13 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14119 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14119 A16 3.15781 -0.00002 0.00000 -0.00032 -0.00032 3.15749 A17 3.12537 0.00002 0.00000 0.00032 0.00032 3.12570 A18 3.17734 0.00000 0.00000 0.00019 0.00019 3.17753 A19 3.10584 -0.00000 0.00000 -0.00019 -0.00019 3.10565 A20 3.10584 -0.00000 0.00000 -0.00019 -0.00019 3.10565 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.17734 0.00000 0.00000 0.00019 0.00019 3.17753 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 -1.57891 0.00001 0.00000 0.00016 0.00016 -1.57874 D3 -1.57080 0.00000 0.00000 -0.00000 0.00000 -1.57080 D4 1.57891 -0.00001 0.00000 -0.00016 -0.00016 1.57874 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-4.076232D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9341 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9341 -DE/DX = 0.0 ! ! R3 R(1,6) 1.9341 -DE/DX = 0.0 ! ! R4 R(1,8) 1.8752 -DE/DX = 0.0 ! ! R5 R(1,10) 1.9341 -DE/DX = 0.0 ! ! R6 R(2,3) 1.1981 -DE/DX = 0.0 ! ! R7 R(4,5) 1.1981 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1981 -DE/DX = 0.0 ! ! R9 R(8,9) 1.2039 -DE/DX = 0.0002 ! ! R10 R(10,11) 1.1981 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.9962 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.4647 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.9962 -DE/DX = 0.0 ! ! A4 A(4,1,6) 89.9962 -DE/DX = 0.0 ! ! A5 A(4,1,8) 90.4647 -DE/DX = 0.0 ! ! A6 A(6,1,8) 90.4647 -DE/DX = 0.0 ! ! A7 A(6,1,10) 89.9962 -DE/DX = 0.0 ! ! A8 A(8,1,10) 90.4647 -DE/DX = 0.0 ! ! A9 L(2,1,6,4,-1) 179.9925 -DE/DX = 0.0 ! ! A10 L(4,1,10,2,-1) 179.9925 -DE/DX = 0.0 ! ! A11 L(1,2,3,5,-1) 179.9775 -DE/DX = 0.0 ! ! A12 L(1,4,5,3,-1) 179.9775 -DE/DX = 0.0 ! ! A13 L(1,6,7,5,-1) 179.9775 -DE/DX = 0.0 ! ! A14 L(1,8,9,3,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(1,10,11,3,-1) 179.9775 -DE/DX = 0.0 ! ! A16 L(2,1,6,4,-2) 180.9294 -DE/DX = 0.0 ! ! A17 L(4,1,10,2,-2) 179.0706 -DE/DX = 0.0 ! ! A18 L(1,2,3,5,-2) 182.0484 -DE/DX = 0.0 ! ! A19 L(1,4,5,3,-2) 177.9516 -DE/DX = 0.0 ! ! A20 L(1,6,7,5,-2) 177.9516 -DE/DX = 0.0 ! ! A21 L(1,8,9,3,-2) 180.0 -DE/DX = 0.0 ! ! A22 L(1,10,11,3,-2) 182.0484 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,10,8) -90.4647 -DE/DX = 0.0 ! ! D3 D(4,1,8,6) -90.0 -DE/DX = 0.0 ! ! D4 D(6,1,10,8) 90.4647 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105824D+01 0.268978D+01 0.897212D+01 x 0.105824D+01 0.268978D+01 0.897212D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.125046D+03 0.185299D+02 0.206173D+02 aniso 0.661971D+02 0.980940D+01 0.109144D+02 xx 0.809146D+02 0.119903D+02 0.133410D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.147112D+03 0.217997D+02 0.242555D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.147112D+03 0.217997D+02 0.242555D+02 ---------------------------------------------------------------------- Dipole orientation: 23 -0.01236788 1.37792529 -1.00899039 6 -0.01236788 -2.27683776 -0.97934773 8 -0.01236788 -4.54028602 -1.02985972 6 3.64239517 1.37792529 -0.97934773 8 5.90584343 1.37792529 -1.02985972 6 -0.01236788 5.03268833 -0.97934773 8 -0.01236788 7.29613659 -1.02985972 6 -0.01236788 1.37792529 -4.55266346 8 -0.01236788 1.37792529 -6.82777377 6 -3.66713093 1.37792529 -0.97934773 8 -5.93057919 1.37792529 -1.02985972 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105824D+01 0.268978D+01 0.897212D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105824D+01 0.268978D+01 0.897212D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.125046D+03 0.185299D+02 0.206173D+02 aniso 0.661971D+02 0.980940D+01 0.109144D+02 xx 0.147112D+03 0.217997D+02 0.242555D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.147112D+03 0.217997D+02 0.242555D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.809146D+02 0.119903D+02 0.133410D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-32\Freq\RB3LYP\LANL2DZ\C5O5V1(1-)\KATHY\30-Aug-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Fre q\\Title Card Required\\-1,1\V,-0.533934719,0.72916666,0.0065448\C,-0. 5182485004,-1.2048506554,0.0065448\O,-0.5449782962,-2.4026158927,0.006 5448\C,-0.5182485004,0.72916666,-1.9274725154\O,-0.5449782962,0.729166 66,-3.1252377527\C,-0.5182485004,2.6631839754,0.0065448\O,-0.544978296 2,3.8609492127,0.0065448\C,-2.4091657543,0.72916666,0.0065448\O,-3.613 1022826,0.72916666,0.0065448\C,-0.5182485004,0.72916666,1.9405621154\O ,-0.5449782962,0.72916666,3.1383273527\\Version=ES64L-G16RevA.03\State =1-A1\HF=-638.0224271\RMSD=2.014e-09\RMSF=5.352e-05\ZeroPoint=0.039116 9\Thermal=0.0509699\Dipole=1.058239,0.,0.\DipoleDeriv=-1.4799157,0.,0. ,0.,-1.9794784,0.,0.,0.,-1.9794784,0.2746507,0.1622667,0.,-0.4405686,3 .4636917,0.,0.,0.,0.1724116,-0.2730543,-0.0854597,0.,0.3443482,-2.7610 156,0.,0.,0.,-0.2649727,0.2746507,0.,0.1622667,0.,0.1724117,0.,-0.4405 686,0.,3.4636917,-0.2730543,0.,-0.0854597,0.,-0.2649727,0.,0.3443482,0 .,-2.7610156,0.2746507,-0.1622666,0.,0.4405686,3.4636917,0.,0.,0.,0.17 24116,-0.2730543,0.0854597,0.,-0.3443482,-2.7610156,0.,0.,0.,-0.264972 7,2.8990409,0.,0.,0.,-0.0573556,0.,0.,0.,-0.0573556,-2.4255106,0.,0.,0 .,-0.1833962,0.,0.,0.,-0.1833962,0.2746507,0.,-0.1622667,0.,0.1724117, 0.,0.4405686,0.,3.4636917,-0.2730543,0.,0.0854597,0.,-0.2649727,0.,-0. 3443482,0.,-2.7610156\Polar=80.9146484,0.,147.1117871,0.,0.,147.111787 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744,0.02316322,0.,-0.82481382,-0.02031135,0.,0.86255736\\-0.00004302,0 .,0.,0.00000853,-0.00001086,0.,0.00000084,0.00001692,0.,0.00000853,0., -0.00001086,0.00000084,0.,0.00001692,0.00000853,0.00001086,0.,0.000000 84,-0.00001692,0.,-0.00021027,0.,0.,0.00021579,0.,0.,0.00000853,0.,0.0 0001086,0.00000084,0.,-0.00001692\\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 2 minutes 11.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 10.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 30 12:13:35 2020.