Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4952. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_boratazine_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Boratabenzene optimisation -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 1.20926 0.69817 0. C 1.20926 -0.69817 0. C 0. -1.39634 0. C -1.20926 -0.69817 0. C -1.20926 0.69817 0. H 0. 2.48268 0. H 2.15007 1.24134 0. H 2.15007 -1.24134 0. H 0. -2.48268 0. H -2.15007 -1.24134 0. H -2.15007 1.24134 0. B 0. 1.39634 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,7) 1.0863 estimate D2E/DX2 ! ! R3 R(1,12) 1.3963 estimate D2E/DX2 ! ! R4 R(2,3) 1.3963 estimate D2E/DX2 ! ! R5 R(2,8) 1.0863 estimate D2E/DX2 ! ! R6 R(3,4) 1.3963 estimate D2E/DX2 ! ! R7 R(3,9) 1.0863 estimate D2E/DX2 ! ! R8 R(4,5) 1.3963 estimate D2E/DX2 ! ! R9 R(4,10) 1.0863 estimate D2E/DX2 ! ! R10 R(5,11) 1.0863 estimate D2E/DX2 ! ! R11 R(5,12) 1.3963 estimate D2E/DX2 ! ! R12 R(6,12) 1.0863 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,11) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 120.0 estimate D2E/DX2 ! ! A16 A(1,12,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,12,6) 120.0 estimate D2E/DX2 ! ! A18 A(5,12,6) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,12,6) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,12,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D20 D(10,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,12,6) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,12,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209263 0.698168 0.000000 2 6 0 1.209263 -0.698168 0.000000 3 6 0 0.000000 -1.396337 0.000000 4 6 0 -1.209263 -0.698168 0.000000 5 6 0 -1.209263 0.698168 0.000000 6 1 0 0.000000 2.482682 0.000000 7 1 0 2.150066 1.241341 0.000000 8 1 0 2.150066 -1.241341 0.000000 9 1 0 0.000000 -2.482682 0.000000 10 1 0 -2.150066 -1.241341 0.000000 11 1 0 -2.150066 1.241341 0.000000 12 5 0 0.000000 1.396337 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396336 0.000000 3 C 2.418526 1.396337 0.000000 4 C 2.792673 2.418526 1.396337 0.000000 5 C 2.418526 2.792673 2.418526 1.396336 0.000000 6 H 2.155645 3.402958 3.879019 3.402958 2.155645 7 H 1.086346 2.155645 3.402959 3.879019 3.402959 8 H 2.155645 1.086346 2.155646 3.402959 3.879019 9 H 3.402958 2.155645 1.086345 2.155645 3.402958 10 H 3.879019 3.402959 2.155646 1.086346 2.155645 11 H 3.402959 3.879019 3.402959 2.155645 1.086346 12 B 1.396337 2.418526 2.792674 2.418526 1.396337 6 7 8 9 10 6 H 0.000000 7 H 2.482682 0.000000 8 H 4.300132 2.482682 0.000000 9 H 4.965364 4.300132 2.482682 0.000000 10 H 4.300132 4.965365 4.300132 2.482682 0.000000 11 H 2.482682 4.300132 4.965365 4.300132 2.482682 12 B 1.086345 2.155646 3.402959 3.879019 3.402959 11 12 11 H 0.000000 12 B 2.155646 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.209263 -0.732225 2 6 0 0.000000 1.209263 0.664111 3 6 0 0.000000 0.000000 1.362280 4 6 0 0.000000 -1.209263 0.664111 5 6 0 0.000000 -1.209263 -0.732225 6 1 0 0.000000 0.000000 -2.516739 7 1 0 0.000000 2.150066 -1.275398 8 1 0 0.000000 2.150066 1.207284 9 1 0 0.000000 0.000000 2.448625 10 1 0 0.000000 -2.150066 1.207284 11 1 0 0.000000 -2.150066 -1.275398 12 5 0 0.000000 0.000000 -1.430394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8176073 5.6894722 2.8764132 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5042657611 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 120 RedAO= T EigKep= 1.08D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.988913004 A.U. after 15 cycles NFock= 15 Conv=0.25D-09 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.97611 -9.97609 -9.97028 -9.92415 -9.92413 Alpha occ. eigenvalues -- -6.41570 -0.60731 -0.51510 -0.46284 -0.36710 Alpha occ. eigenvalues -- -0.32664 -0.29362 -0.20425 -0.20078 -0.19459 Alpha occ. eigenvalues -- -0.17107 -0.13396 -0.08159 -0.07970 -0.02915 Alpha occ. eigenvalues -- 0.00642 Alpha virt. eigenvalues -- 0.22029 0.24711 0.27538 0.32297 0.34173 Alpha virt. eigenvalues -- 0.35705 0.35767 0.39663 0.45313 0.47828 Alpha virt. eigenvalues -- 0.50650 0.51433 0.52362 0.61206 0.62652 Alpha virt. eigenvalues -- 0.65998 0.68186 0.73601 0.76631 0.78859 Alpha virt. eigenvalues -- 0.80476 0.80842 0.81825 0.86607 0.87305 Alpha virt. eigenvalues -- 0.92511 0.92959 0.95149 1.01013 1.01064 Alpha virt. eigenvalues -- 1.03108 1.03924 1.05582 1.09605 1.12301 Alpha virt. eigenvalues -- 1.13099 1.21445 1.28044 1.29302 1.30095 Alpha virt. eigenvalues -- 1.34280 1.41634 1.41882 1.41950 1.50280 Alpha virt. eigenvalues -- 1.57007 1.60067 1.62525 1.62834 1.64679 Alpha virt. eigenvalues -- 1.76219 1.89526 1.93390 2.10159 2.11313 Alpha virt. eigenvalues -- 2.15627 2.15691 2.15944 2.16875 2.21404 Alpha virt. eigenvalues -- 2.21519 2.26319 2.27232 2.44515 2.52086 Alpha virt. eigenvalues -- 2.53670 2.56347 2.57372 2.58801 2.61187 Alpha virt. eigenvalues -- 2.61425 2.62021 2.63145 2.69105 2.69234 Alpha virt. eigenvalues -- 2.70604 2.74996 2.80490 2.80545 2.85918 Alpha virt. eigenvalues -- 2.98548 3.00937 3.05123 3.21003 3.27017 Alpha virt. eigenvalues -- 3.29536 3.43852 3.45359 3.48932 3.57590 Alpha virt. eigenvalues -- 3.72638 3.75779 3.89929 4.21519 4.42389 Alpha virt. eigenvalues -- 4.42776 4.66940 4.71005 5.01793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.677323 0.588227 -0.025516 -0.036224 -0.008377 -0.028458 2 C 0.588227 4.888090 0.512104 -0.037608 -0.036224 0.001121 3 C -0.025516 0.512104 5.036022 0.512104 -0.025516 0.003476 4 C -0.036224 -0.037608 0.512104 4.888090 0.588227 0.001121 5 C -0.008377 -0.036224 -0.025516 0.588227 4.677323 -0.028458 6 H -0.028458 0.001121 0.003476 0.001121 -0.028458 0.954948 7 H 0.314055 -0.047639 0.009538 0.001113 0.004459 -0.006872 8 H -0.056229 0.321360 -0.077606 0.007764 0.000246 -0.000427 9 H 0.005958 -0.057419 0.342958 -0.057419 0.005958 0.000033 10 H 0.000246 0.007764 -0.077606 0.321360 -0.056229 -0.000427 11 H 0.004459 0.001113 0.009538 -0.047639 0.314055 -0.006872 12 B 0.590179 -0.013495 -0.111472 -0.013495 0.590179 0.304110 7 8 9 10 11 12 1 C 0.314055 -0.056229 0.005958 0.000246 0.004459 0.590179 2 C -0.047639 0.321360 -0.057419 0.007764 0.001113 -0.013495 3 C 0.009538 -0.077606 0.342958 -0.077606 0.009538 -0.111472 4 C 0.001113 0.007764 -0.057419 0.321360 -0.047639 -0.013495 5 C 0.004459 0.000246 0.005958 -0.056229 0.314055 0.590179 6 H -0.006872 -0.000427 0.000033 -0.000427 -0.006872 0.304110 7 H 0.863481 -0.015675 -0.000278 0.000025 -0.000345 -0.071712 8 H -0.015675 0.849265 -0.010079 -0.000221 0.000025 0.012634 9 H -0.000278 -0.010079 0.809390 -0.010079 -0.000278 0.001026 10 H 0.000025 -0.000221 -0.010079 0.849265 -0.015675 0.012634 11 H -0.000345 0.000025 -0.000278 -0.015675 0.863481 -0.071712 12 B -0.071712 0.012634 0.001026 0.012634 -0.071712 3.971551 Mulliken charges: 1 1 C -0.025642 2 C -0.127393 3 C -0.108021 4 C -0.127393 5 C -0.025642 6 H -0.193297 7 H -0.050150 8 H -0.031056 9 H -0.029773 10 H -0.031056 11 H -0.050150 12 B -0.200429 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075792 2 C -0.158449 3 C -0.137794 4 C -0.158449 5 C -0.075792 12 B -0.393725 Electronic spatial extent (au): = 474.5772 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.5727 Tot= 2.5727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2928 YY= -43.3317 ZZ= -48.5154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0872 YY= 1.0483 ZZ= -4.1354 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 21.7314 XYY= 0.0000 XXY= 0.0000 XXZ= 1.6998 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.4034 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.8288 YYYY= -346.0178 ZZZZ= -391.3124 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.7951 XXZZ= -68.2495 YYZZ= -116.5282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.935042657611D+02 E-N=-9.032990860803D+02 KE= 2.177079179100D+02 Symmetry A1 KE= 1.344528742671D+02 Symmetry A2 KE= 2.160378212429D+00 Symmetry B1 KE= 3.773542727361D+00 Symmetry B2 KE= 7.732112270312D+01 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 6 0.066719291 -0.042250268 0.000000000 2 6 0.006197766 0.006897158 0.000000000 3 6 0.000000000 -0.008970510 0.000000000 4 6 -0.006197766 0.006897158 0.000000000 5 6 -0.066719291 -0.042250268 0.000000000 6 1 0.000000000 0.079094112 0.000000000 7 1 0.011406159 -0.004128440 0.000000000 8 1 0.003796827 -0.006912248 0.000000000 9 1 0.000000000 -0.004075228 0.000000000 10 1 -0.003796827 -0.006912248 0.000000000 11 1 -0.011406159 -0.004128440 0.000000000 12 5 0.000000000 0.026739222 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.079094112 RMS 0.023647695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091988603 RMS 0.021857316 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02245 Eigenvalues --- 0.02377 0.02427 0.02559 0.02667 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35238 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.35238 0.41938 Eigenvalues --- 0.41938 0.46233 0.46233 0.46233 0.46233 RFO step: Lambda=-5.58928758D-02 EMin= 2.13721049D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.06551078 RMS(Int)= 0.00105446 Iteration 2 RMS(Cart)= 0.00137608 RMS(Int)= 0.00020696 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00020696 ClnCor: largest displacement from symmetrization is 1.86D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63869 0.00654 0.00000 0.01069 0.01068 2.64938 R2 2.05290 0.00781 0.00000 0.01622 0.01622 2.06912 R3 2.63869 0.09199 0.00000 0.15622 0.15653 2.79523 R4 2.63869 0.01405 0.00000 0.01721 0.01690 2.65559 R5 2.05290 0.00674 0.00000 0.01400 0.01400 2.06690 R6 2.63869 0.01405 0.00000 0.01721 0.01690 2.65559 R7 2.05289 0.00408 0.00000 0.00846 0.00846 2.06136 R8 2.63869 0.00654 0.00000 0.01069 0.01068 2.64938 R9 2.05290 0.00674 0.00000 0.01400 0.01400 2.06690 R10 2.05290 0.00781 0.00000 0.01622 0.01622 2.06912 R11 2.63869 0.09199 0.00000 0.15622 0.15653 2.79523 R12 2.05289 0.07909 0.00000 0.16421 0.16421 2.21710 A1 2.09440 -0.00754 0.00000 -0.03679 -0.03695 2.05745 A2 2.09440 -0.00397 0.00000 -0.00120 -0.00089 2.09351 A3 2.09439 0.01151 0.00000 0.03799 0.03784 2.13223 A4 2.09440 0.00950 0.00000 0.01820 0.01787 2.11227 A5 2.09440 -0.00055 0.00000 0.00737 0.00754 2.10193 A6 2.09439 -0.00895 0.00000 -0.02557 -0.02541 2.06898 A7 2.09439 0.01331 0.00000 0.01892 0.01828 2.11267 A8 2.09440 -0.00666 0.00000 -0.00946 -0.00914 2.08526 A9 2.09440 -0.00666 0.00000 -0.00946 -0.00914 2.08526 A10 2.09440 0.00950 0.00000 0.01820 0.01787 2.11227 A11 2.09439 -0.00895 0.00000 -0.02557 -0.02541 2.06898 A12 2.09440 -0.00055 0.00000 0.00737 0.00754 2.10193 A13 2.09440 -0.00754 0.00000 -0.03679 -0.03695 2.05745 A14 2.09440 -0.00397 0.00000 -0.00120 -0.00089 2.09351 A15 2.09439 0.01151 0.00000 0.03799 0.03784 2.13223 A16 2.09439 -0.02438 0.00000 -0.05292 -0.05225 2.04214 A17 2.09440 0.01219 0.00000 0.02646 0.02612 2.12052 A18 2.09440 0.01219 0.00000 0.02646 0.02612 2.12052 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.091989 0.000015 NO RMS Force 0.021857 0.000010 NO Maximum Displacement 0.300961 0.000060 NO RMS Displacement 0.065343 0.000040 NO Predicted change in Energy=-2.979030D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261242 0.695909 0.000000 2 6 0 1.223376 -0.705570 0.000000 3 6 0 0.000000 -1.397057 0.000000 4 6 0 -1.223376 -0.705570 0.000000 5 6 0 -1.261242 0.695909 0.000000 6 1 0 0.000000 2.641944 0.000000 7 1 0 2.242533 1.181646 0.000000 8 1 0 2.151141 -1.284840 0.000000 9 1 0 0.000000 -2.487879 0.000000 10 1 0 -2.151141 -1.284840 0.000000 11 1 0 -2.242533 1.181646 0.000000 12 5 0 0.000000 1.468704 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401990 0.000000 3 C 2.443612 1.405278 0.000000 4 C 2.852625 2.446753 1.405278 0.000000 5 C 2.522485 2.852625 2.443612 1.401990 0.000000 6 H 2.319005 3.564056 4.039001 3.564056 2.319005 7 H 1.094930 2.144823 3.417406 3.946405 3.537285 8 H 2.171471 1.093755 2.154065 3.423875 3.945595 9 H 3.424506 2.161777 1.090822 2.161777 3.424506 10 H 3.945595 3.423875 2.154065 1.093755 2.171471 11 H 3.537285 3.946405 3.417406 2.144823 1.094930 12 B 1.479170 2.494818 2.865761 2.494818 1.479170 6 7 8 9 10 6 H 0.000000 7 H 2.676084 0.000000 8 H 4.477392 2.468179 0.000000 9 H 5.129823 4.300508 2.464692 0.000000 10 H 4.477392 5.038643 4.302281 2.464692 0.000000 11 H 2.676084 4.485066 5.038643 4.300508 2.468179 12 B 1.173240 2.260831 3.494197 3.956583 3.494197 11 12 11 H 0.000000 12 B 2.260831 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.261242 -0.725350 2 6 0 0.000000 1.223376 0.676129 3 6 0 0.000000 0.000000 1.367616 4 6 0 0.000000 -1.223376 0.676129 5 6 0 0.000000 -1.261242 -0.725350 6 1 0 0.000000 0.000000 -2.671385 7 1 0 0.000000 2.242533 -1.211087 8 1 0 0.000000 2.151141 1.255399 9 1 0 0.000000 0.000000 2.458438 10 1 0 0.000000 -2.151141 1.255399 11 1 0 0.000000 -2.242533 -1.211087 12 5 0 0.000000 0.000000 -1.498145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6063260 5.4015983 2.7510292 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5497281859 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 120 RedAO= T EigKep= 1.17D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_boratazine_opt.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (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) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.017602335 A.U. after 13 cycles NFock= 13 Conv=0.68D-09 -V/T= 2.0088 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 6 0.014865387 -0.012289149 0.000000000 2 6 -0.001314816 0.006125686 0.000000000 3 6 0.000000000 -0.004090949 0.000000000 4 6 0.001314816 0.006125686 0.000000000 5 6 -0.014865387 -0.012289149 0.000000000 6 1 0.000000000 0.021814334 0.000000000 7 1 0.002941840 -0.002807673 0.000000000 8 1 0.000514887 -0.002200086 0.000000000 9 1 0.000000000 -0.000960996 0.000000000 10 1 -0.000514887 -0.002200086 0.000000000 11 1 -0.002941840 -0.002807673 0.000000000 12 5 0.000000000 0.005580055 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021814334 RMS 0.006214809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022014104 RMS 0.005573369 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.87D-02 DEPred=-2.98D-02 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9997D-01 Trust test= 9.63D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02241 Eigenvalues --- 0.02391 0.02439 0.02549 0.02667 0.15929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21786 0.22000 0.22026 0.34933 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.35351 0.41401 Eigenvalues --- 0.42093 0.45928 0.46233 0.46233 0.48255 RFO step: Lambda=-7.59108853D-04 EMin= 2.13721049D-02 Quartic linear search produced a step of 0.45805. Iteration 1 RMS(Cart)= 0.03596685 RMS(Int)= 0.00060982 Iteration 2 RMS(Cart)= 0.00073406 RMS(Int)= 0.00015623 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015623 ClnCor: largest displacement from symmetrization is 2.18D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64938 -0.00139 0.00489 -0.00972 -0.00483 2.64454 R2 2.06912 0.00139 0.00743 -0.00221 0.00522 2.07434 R3 2.79523 0.02201 0.07170 -0.00545 0.06647 2.86170 R4 2.65559 0.00088 0.00774 -0.00920 -0.00170 2.65389 R5 2.06690 0.00160 0.00641 -0.00025 0.00616 2.07306 R6 2.65559 0.00088 0.00774 -0.00920 -0.00170 2.65389 R7 2.06136 0.00096 0.00388 -0.00018 0.00370 2.06505 R8 2.64938 -0.00139 0.00489 -0.00972 -0.00483 2.64454 R9 2.06690 0.00160 0.00641 -0.00025 0.00616 2.07306 R10 2.06912 0.00139 0.00743 -0.00221 0.00522 2.07434 R11 2.79523 0.02201 0.07170 -0.00545 0.06647 2.86170 R12 2.21710 0.02181 0.07521 0.00957 0.08479 2.30189 A1 2.05745 -0.00372 -0.01692 -0.02171 -0.03875 2.01870 A2 2.09351 -0.00047 -0.00041 0.00461 0.00444 2.09795 A3 2.13223 0.00419 0.01733 0.01709 0.03431 2.16654 A4 2.11227 0.00400 0.00819 0.01081 0.01875 2.13102 A5 2.10193 -0.00035 0.00345 0.00228 0.00586 2.10779 A6 2.06898 -0.00365 -0.01164 -0.01309 -0.02461 2.04438 A7 2.11267 0.00084 0.00837 -0.01756 -0.00967 2.10300 A8 2.08526 -0.00042 -0.00419 0.00878 0.00484 2.09009 A9 2.08526 -0.00042 -0.00419 0.00878 0.00484 2.09009 A10 2.11227 0.00400 0.00819 0.01081 0.01875 2.13102 A11 2.06898 -0.00365 -0.01164 -0.01309 -0.02461 2.04438 A12 2.10193 -0.00035 0.00345 0.00228 0.00586 2.10779 A13 2.05745 -0.00372 -0.01692 -0.02171 -0.03875 2.01870 A14 2.09351 -0.00047 -0.00041 0.00461 0.00444 2.09795 A15 2.13223 0.00419 0.01733 0.01709 0.03431 2.16654 A16 2.04214 -0.00791 -0.02393 -0.01330 -0.03672 2.00543 A17 2.12052 0.00395 0.01197 0.00665 0.01836 2.13888 A18 2.12052 0.00395 0.01197 0.00665 0.01836 2.13888 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022014 0.000015 NO RMS Force 0.005573 0.000010 NO Maximum Displacement 0.165204 0.000060 NO RMS Displacement 0.035926 0.000040 NO Predicted change in Energy=-2.070935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276496 0.696516 0.000000 2 6 0 1.219236 -0.701743 0.000000 3 6 0 0.000000 -1.398692 0.000000 4 6 0 -1.219236 -0.701743 0.000000 5 6 0 -1.276496 0.696516 0.000000 6 1 0 0.000000 2.729366 0.000000 7 1 0 2.284532 1.131019 0.000000 8 1 0 2.138098 -1.301025 0.000000 9 1 0 0.000000 -2.491469 0.000000 10 1 0 -2.138098 -1.301025 0.000000 11 1 0 -2.284532 1.131019 0.000000 12 5 0 0.000000 1.511259 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399431 0.000000 3 C 2.453434 1.404376 0.000000 4 C 2.860735 2.438471 1.404376 0.000000 5 C 2.552991 2.860735 2.453434 1.399431 0.000000 6 H 2.400400 3.641297 4.128058 3.641297 2.400400 7 H 1.097693 2.119876 3.408596 3.954163 3.587438 8 H 2.175438 1.097017 2.140327 3.410400 3.955960 9 H 3.434049 2.165561 1.092778 2.165561 3.434049 10 H 3.955960 3.410400 2.140327 1.097017 2.175438 11 H 3.587438 3.954163 3.408596 2.119876 1.097693 12 B 1.514347 2.526641 2.909951 2.526641 1.514347 6 7 8 9 10 6 H 0.000000 7 H 2.788154 0.000000 8 H 4.562402 2.436448 0.000000 9 H 5.220836 4.282699 2.447166 0.000000 10 H 4.562402 5.047227 4.276196 2.447166 0.000000 11 H 2.788154 4.569065 5.047227 4.282699 2.436448 12 B 1.218107 2.315960 3.532762 4.002729 3.532762 11 12 11 H 0.000000 12 B 2.315960 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.276496 -0.720923 2 6 0 0.000000 1.219236 0.677336 3 6 0 0.000000 0.000000 1.374285 4 6 0 0.000000 -1.219236 0.677336 5 6 0 0.000000 -1.276496 -0.720923 6 1 0 0.000000 0.000000 -2.753773 7 1 0 0.000000 2.284532 -1.155426 8 1 0 0.000000 2.138098 1.276618 9 1 0 0.000000 0.000000 2.467062 10 1 0 0.000000 -2.138098 1.276618 11 1 0 0.000000 -2.284532 -1.155426 12 5 0 0.000000 0.000000 -1.535666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5031620 5.3469212 2.7119583 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3656022527 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_boratazine_opt.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (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) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020498683 A.U. after 12 cycles NFock= 12 Conv=0.93D-09 -V/T= 2.0096 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 6 0.001525225 -0.000459272 0.000000000 2 6 -0.000509322 0.000043265 0.000000000 3 6 0.000000000 -0.001315661 0.000000000 4 6 0.000509322 0.000043265 0.000000000 5 6 -0.001525225 -0.000459272 0.000000000 6 1 0.000000000 -0.000001185 0.000000000 7 1 -0.000602237 0.000334677 0.000000000 8 1 0.000362295 0.000797664 0.000000000 9 1 0.000000000 0.000743198 0.000000000 10 1 -0.000362295 0.000797664 0.000000000 11 1 0.000602237 0.000334677 0.000000000 12 5 0.000000000 -0.000859022 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525225 RMS 0.000555346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972126 RMS 0.000400505 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.90D-03 DEPred=-2.07D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 8.4853D-01 4.8154D-01 Trust test= 1.40D+00 RLast= 1.61D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02237 Eigenvalues --- 0.02404 0.02452 0.02543 0.02667 0.15452 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16112 Eigenvalues --- 0.21464 0.22000 0.22047 0.30573 0.35238 Eigenvalues --- 0.35238 0.35238 0.35244 0.35313 0.40111 Eigenvalues --- 0.42081 0.45125 0.46233 0.46233 0.46854 RFO step: Lambda=-3.52580229D-05 EMin= 2.13721049D-02 Quartic linear search produced a step of -0.03383. Iteration 1 RMS(Cart)= 0.00290844 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 ClnCor: largest displacement from symmetrization is 8.59D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64454 -0.00052 0.00016 -0.00122 -0.00106 2.64349 R2 2.07434 -0.00042 -0.00018 -0.00101 -0.00119 2.07315 R3 2.86170 -0.00016 -0.00225 0.00145 -0.00080 2.86090 R4 2.65389 0.00074 0.00006 0.00161 0.00167 2.65556 R5 2.07306 -0.00013 -0.00021 -0.00020 -0.00040 2.07266 R6 2.65389 0.00074 0.00006 0.00161 0.00167 2.65556 R7 2.06505 -0.00074 -0.00013 -0.00194 -0.00207 2.06298 R8 2.64454 -0.00052 0.00016 -0.00122 -0.00106 2.64349 R9 2.07306 -0.00013 -0.00021 -0.00020 -0.00040 2.07266 R10 2.07434 -0.00042 -0.00018 -0.00101 -0.00119 2.07315 R11 2.86170 -0.00016 -0.00225 0.00145 -0.00080 2.86090 R12 2.30189 0.00000 -0.00287 0.00231 -0.00056 2.30133 A1 2.01870 0.00076 0.00131 0.00347 0.00478 2.02348 A2 2.09795 -0.00039 -0.00015 -0.00181 -0.00197 2.09598 A3 2.16654 -0.00037 -0.00116 -0.00165 -0.00281 2.16372 A4 2.13102 0.00015 -0.00063 0.00135 0.00072 2.13174 A5 2.10779 -0.00097 -0.00020 -0.00575 -0.00595 2.10184 A6 2.04438 0.00082 0.00083 0.00440 0.00523 2.04960 A7 2.10300 -0.00028 0.00033 -0.00109 -0.00076 2.10224 A8 2.09009 0.00014 -0.00016 0.00054 0.00038 2.09047 A9 2.09009 0.00014 -0.00016 0.00054 0.00038 2.09047 A10 2.13102 0.00015 -0.00063 0.00135 0.00072 2.13174 A11 2.04438 0.00082 0.00083 0.00440 0.00523 2.04960 A12 2.10779 -0.00097 -0.00020 -0.00575 -0.00595 2.10184 A13 2.01870 0.00076 0.00131 0.00347 0.00478 2.02348 A14 2.09795 -0.00039 -0.00015 -0.00181 -0.00197 2.09598 A15 2.16654 -0.00037 -0.00116 -0.00165 -0.00281 2.16372 A16 2.00543 0.00077 0.00124 0.00201 0.00324 2.00867 A17 2.13888 -0.00038 -0.00062 -0.00100 -0.00162 2.13726 A18 2.13888 -0.00038 -0.00062 -0.00100 -0.00162 2.13726 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000972 0.000015 NO RMS Force 0.000401 0.000010 NO Maximum Displacement 0.008407 0.000060 NO RMS Displacement 0.002908 0.000040 NO Predicted change in Energy=-2.055813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277459 0.695112 0.000000 2 6 0 1.219741 -0.702569 0.000000 3 6 0 0.000000 -1.400419 0.000000 4 6 0 -1.219741 -0.702569 0.000000 5 6 0 -1.277459 0.695112 0.000000 6 1 0 0.000000 2.725370 0.000000 7 1 0 2.282981 1.133829 0.000000 8 1 0 2.141768 -1.296576 0.000000 9 1 0 0.000000 -2.492103 0.000000 10 1 0 -2.141768 -1.296576 0.000000 11 1 0 -2.282981 1.133829 0.000000 12 5 0 0.000000 1.507559 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398872 0.000000 3 C 2.454211 1.405262 0.000000 4 C 2.861734 2.439482 1.405262 0.000000 5 C 2.554918 2.861734 2.454211 1.398872 0.000000 6 H 2.398718 3.638480 4.125789 3.638480 2.398718 7 H 1.097063 2.121989 3.410926 3.954924 3.587368 8 H 2.171140 1.096803 2.144283 3.413588 3.957010 9 H 3.433693 2.165687 1.091685 2.165687 3.433693 10 H 3.957010 3.413588 2.144283 1.096803 2.171140 11 H 3.587368 3.954924 3.410926 2.121989 1.097063 12 B 1.513925 2.524368 2.907977 2.524368 1.513925 6 7 8 9 10 6 H 0.000000 7 H 2.782985 0.000000 8 H 4.556668 2.434504 0.000000 9 H 5.217474 4.284786 2.452846 0.000000 10 H 4.556668 5.048294 4.283535 2.452846 0.000000 11 H 2.782985 4.565963 5.048294 4.284786 2.434504 12 B 1.217812 2.313369 3.528504 3.999662 3.528504 11 12 11 H 0.000000 12 B 2.313369 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277459 -0.720635 2 6 0 0.000000 1.219741 0.677046 3 6 0 0.000000 0.000000 1.374896 4 6 0 0.000000 -1.219741 0.677046 5 6 0 0.000000 -1.277459 -0.720635 6 1 0 0.000000 0.000000 -2.750893 7 1 0 0.000000 2.282981 -1.159352 8 1 0 0.000000 2.141768 1.271053 9 1 0 0.000000 0.000000 2.466581 10 1 0 0.000000 -2.141768 1.271053 11 1 0 0.000000 -2.282981 -1.159352 12 5 0 0.000000 0.000000 -1.533081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100289 5.3409318 2.7120814 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3719330029 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_boratazine_opt.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (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) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522065 A.U. after 10 cycles NFock= 10 Conv=0.64D-09 -V/T= 2.0096 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 6 0.000429760 -0.000097666 0.000000000 2 6 -0.000406512 -0.000004404 0.000000000 3 6 0.000000000 -0.000190951 0.000000000 4 6 0.000406512 -0.000004404 0.000000000 5 6 -0.000429760 -0.000097666 0.000000000 6 1 0.000000000 0.000239395 0.000000000 7 1 -0.000160934 0.000064128 0.000000000 8 1 0.000075472 0.000058118 0.000000000 9 1 0.000000000 0.000094820 0.000000000 10 1 -0.000075472 0.000058118 0.000000000 11 1 0.000160934 0.000064128 0.000000000 12 5 0.000000000 -0.000183615 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429760 RMS 0.000161043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239395 RMS 0.000076348 Search for a local minimum. Step number 4 out of a maximum of 64 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 3 4 DE= -2.34D-05 DEPred=-2.06D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 8.4853D-01 4.5413D-02 Trust test= 1.14D+00 RLast= 1.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02237 Eigenvalues --- 0.02403 0.02450 0.02543 0.02667 0.13380 Eigenvalues --- 0.15913 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21141 0.21941 0.22000 0.30565 0.34846 Eigenvalues --- 0.35238 0.35238 0.35245 0.35350 0.40137 Eigenvalues --- 0.42087 0.46233 0.46233 0.46496 0.47009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.20882246D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13447 -0.13447 Iteration 1 RMS(Cart)= 0.00039982 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.25D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64349 0.00000 -0.00014 0.00012 -0.00002 2.64346 R2 2.07315 -0.00012 -0.00016 -0.00026 -0.00042 2.07273 R3 2.86090 0.00007 -0.00011 0.00035 0.00024 2.86114 R4 2.65556 -0.00008 0.00023 -0.00040 -0.00018 2.65538 R5 2.07266 0.00003 -0.00005 0.00015 0.00010 2.07276 R6 2.65556 -0.00008 0.00023 -0.00040 -0.00018 2.65538 R7 2.06298 -0.00009 -0.00028 -0.00008 -0.00035 2.06263 R8 2.64349 0.00000 -0.00014 0.00012 -0.00002 2.64346 R9 2.07266 0.00003 -0.00005 0.00015 0.00010 2.07276 R10 2.07315 -0.00012 -0.00016 -0.00026 -0.00042 2.07273 R11 2.86090 0.00007 -0.00011 0.00035 0.00024 2.86114 R12 2.30133 0.00024 -0.00007 0.00093 0.00086 2.30219 A1 2.02348 0.00017 0.00064 0.00056 0.00120 2.02468 A2 2.09598 -0.00009 -0.00026 -0.00019 -0.00046 2.09553 A3 2.16372 -0.00008 -0.00038 -0.00037 -0.00074 2.16298 A4 2.13174 0.00013 0.00010 0.00060 0.00069 2.13244 A5 2.10184 -0.00016 -0.00080 -0.00034 -0.00114 2.10070 A6 2.04960 0.00003 0.00070 -0.00026 0.00044 2.05005 A7 2.10224 -0.00011 -0.00010 -0.00057 -0.00067 2.10158 A8 2.09047 0.00005 0.00005 0.00028 0.00033 2.09080 A9 2.09047 0.00005 0.00005 0.00028 0.00033 2.09080 A10 2.13174 0.00013 0.00010 0.00060 0.00069 2.13244 A11 2.04960 0.00003 0.00070 -0.00026 0.00044 2.05005 A12 2.10184 -0.00016 -0.00080 -0.00034 -0.00114 2.10070 A13 2.02348 0.00017 0.00064 0.00056 0.00120 2.02468 A14 2.09598 -0.00009 -0.00026 -0.00019 -0.00046 2.09553 A15 2.16372 -0.00008 -0.00038 -0.00037 -0.00074 2.16298 A16 2.00867 0.00001 0.00044 -0.00024 0.00020 2.00887 A17 2.13726 -0.00001 -0.00022 0.00012 -0.00010 2.13716 A18 2.13726 -0.00001 -0.00022 0.00012 -0.00010 2.13716 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000239 0.000015 NO RMS Force 0.000076 0.000010 NO Maximum Displacement 0.001072 0.000060 NO RMS Displacement 0.000400 0.000040 NO Predicted change in Energy=-8.555703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277646 0.694871 0.000000 2 6 0 1.219425 -0.702777 0.000000 3 6 0 0.000000 -1.400986 0.000000 4 6 0 -1.219425 -0.702777 0.000000 5 6 0 -1.277646 0.694871 0.000000 6 1 0 0.000000 2.725524 0.000000 7 1 0 2.282596 1.134347 0.000000 8 1 0 2.141958 -1.296097 0.000000 9 1 0 0.000000 -2.492484 0.000000 10 1 0 -2.141958 -1.296097 0.000000 11 1 0 -2.282596 1.134347 0.000000 12 5 0 0.000000 1.507258 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398860 0.000000 3 C 2.454587 1.405167 0.000000 4 C 2.861606 2.438851 1.405167 0.000000 5 C 2.555292 2.861606 2.454587 1.398860 0.000000 6 H 2.399153 3.638715 4.126510 3.638715 2.399153 7 H 1.096842 2.122582 3.411474 3.954640 3.587264 8 H 2.170481 1.096856 2.144524 3.413345 3.956974 9 H 3.433891 2.165652 1.091497 2.165652 3.433891 10 H 3.956974 3.413345 2.144524 1.096856 2.170481 11 H 3.587264 3.954640 3.411474 2.122582 1.096842 12 B 1.514052 2.524134 2.908245 2.524134 1.514052 6 7 8 9 10 6 H 0.000000 7 H 2.782461 0.000000 8 H 4.556470 2.434510 0.000000 9 H 5.218008 4.285340 2.453431 0.000000 10 H 4.556470 5.048141 4.283915 2.453431 0.000000 11 H 2.782461 4.565192 5.048141 4.285340 2.434510 12 B 1.218266 2.312857 3.528000 3.999742 3.528000 11 12 11 H 0.000000 12 B 2.312857 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277646 -0.720601 2 6 0 0.000000 1.219425 0.677046 3 6 0 0.000000 0.000000 1.375256 4 6 0 0.000000 -1.219425 0.677046 5 6 0 0.000000 -1.277646 -0.720601 6 1 0 0.000000 0.000000 -2.751255 7 1 0 0.000000 2.282596 -1.160078 8 1 0 0.000000 2.141958 1.270366 9 1 0 0.000000 0.000000 2.466753 10 1 0 0.000000 -2.141958 1.270366 11 1 0 0.000000 -2.282596 -1.160078 12 5 0 0.000000 0.000000 -1.532989 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5094016 5.3414328 2.7120586 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3722495296 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_boratazine_opt.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (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) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522969 A.U. after 9 cycles NFock= 9 Conv=0.58D-09 -V/T= 2.0096 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 6 0.000034675 -0.000027047 0.000000000 2 6 -0.000031959 0.000027861 0.000000000 3 6 0.000000000 0.000022834 0.000000000 4 6 0.000031959 0.000027861 0.000000000 5 6 -0.000034675 -0.000027047 0.000000000 6 1 0.000000000 0.000070104 0.000000000 7 1 -0.000012513 0.000000831 0.000000000 8 1 0.000018979 -0.000017720 0.000000000 9 1 0.000000000 0.000001251 0.000000000 10 1 -0.000018979 -0.000017720 0.000000000 11 1 0.000012513 0.000000831 0.000000000 12 5 0.000000000 -0.000062039 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070104 RMS 0.000022615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070104 RMS 0.000013054 Search for a local minimum. Step number 5 out of a maximum of 64 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 3 4 5 DE= -9.04D-07 DEPred=-8.56D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.24D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02237 Eigenvalues --- 0.02403 0.02450 0.02543 0.02667 0.13304 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16116 Eigenvalues --- 0.20711 0.21931 0.22000 0.29186 0.34770 Eigenvalues --- 0.35238 0.35238 0.35283 0.35471 0.39986 Eigenvalues --- 0.42087 0.46233 0.46233 0.46844 0.47276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.71392898D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09294 -0.10363 0.01069 Iteration 1 RMS(Cart)= 0.00004239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.23D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64346 -0.00002 0.00001 -0.00007 -0.00006 2.64340 R2 2.07273 -0.00001 -0.00003 -0.00002 -0.00004 2.07269 R3 2.86114 0.00002 0.00003 0.00004 0.00007 2.86121 R4 2.65538 -0.00001 -0.00003 0.00000 -0.00003 2.65535 R5 2.07276 0.00003 0.00001 0.00007 0.00008 2.07284 R6 2.65538 -0.00001 -0.00003 0.00000 -0.00003 2.65535 R7 2.06263 0.00000 -0.00001 0.00000 -0.00001 2.06262 R8 2.64346 -0.00002 0.00001 -0.00007 -0.00006 2.64340 R9 2.07276 0.00003 0.00001 0.00007 0.00008 2.07284 R10 2.07273 -0.00001 -0.00003 -0.00002 -0.00004 2.07269 R11 2.86114 0.00002 0.00003 0.00004 0.00007 2.86121 R12 2.30219 0.00007 0.00009 0.00017 0.00026 2.30245 A1 2.02468 0.00001 0.00006 0.00002 0.00008 2.02476 A2 2.09553 -0.00001 -0.00002 -0.00003 -0.00005 2.09547 A3 2.16298 0.00000 -0.00004 0.00001 -0.00003 2.16295 A4 2.13244 0.00000 0.00006 -0.00004 0.00001 2.13245 A5 2.10070 0.00000 -0.00004 0.00004 0.00000 2.10071 A6 2.05005 0.00000 -0.00001 0.00000 -0.00002 2.05003 A7 2.10158 0.00001 -0.00005 0.00009 0.00004 2.10162 A8 2.09080 -0.00001 0.00003 -0.00005 -0.00002 2.09078 A9 2.09080 -0.00001 0.00003 -0.00005 -0.00002 2.09078 A10 2.13244 0.00000 0.00006 -0.00004 0.00001 2.13245 A11 2.05005 0.00000 -0.00001 0.00000 -0.00002 2.05003 A12 2.10070 0.00000 -0.00004 0.00004 0.00000 2.10071 A13 2.02468 0.00001 0.00006 0.00002 0.00008 2.02476 A14 2.09553 -0.00001 -0.00002 -0.00003 -0.00005 2.09547 A15 2.16298 0.00000 -0.00004 0.00001 -0.00003 2.16295 A16 2.00887 0.00000 -0.00002 0.00005 0.00004 2.00891 A17 2.13716 0.00000 0.00001 -0.00003 -0.00002 2.13714 A18 2.13716 0.00000 0.00001 -0.00003 -0.00002 2.13714 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000070 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000194 0.000060 NO RMS Displacement 0.000042 0.000040 NO Predicted change in Energy=-1.619111D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277691 0.694841 0.000000 2 6 0 1.219424 -0.702774 0.000000 3 6 0 0.000000 -1.400950 0.000000 4 6 0 -1.219424 -0.702774 0.000000 5 6 0 -1.277691 0.694841 0.000000 6 1 0 0.000000 2.725627 0.000000 7 1 0 2.282600 1.134353 0.000000 8 1 0 2.141971 -1.296151 0.000000 9 1 0 0.000000 -2.492439 0.000000 10 1 0 -2.141971 -1.296151 0.000000 11 1 0 -2.282600 1.134353 0.000000 12 5 0 0.000000 1.507223 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398829 0.000000 3 C 2.454554 1.405150 0.000000 4 C 2.861628 2.438849 1.405150 0.000000 5 C 2.555383 2.861628 2.454554 1.398829 0.000000 6 H 2.399289 3.638808 4.126576 3.638808 2.399289 7 H 1.096819 2.122588 3.411455 3.954644 3.587318 8 H 2.170490 1.096900 2.144534 3.413367 3.957037 9 H 3.433839 2.165617 1.091489 2.165617 3.433839 10 H 3.957037 3.413367 2.144534 1.096900 2.170490 11 H 3.587318 3.954644 3.411455 2.122588 1.096819 12 B 1.514087 2.524100 2.908173 2.524100 1.514087 6 7 8 9 10 6 H 0.000000 7 H 2.782520 0.000000 8 H 4.556614 2.434569 0.000000 9 H 5.218066 4.285310 2.453395 0.000000 10 H 4.556614 5.048186 4.283943 2.453395 0.000000 11 H 2.782520 4.565200 5.048186 4.285310 2.434569 12 B 1.218404 2.312854 3.528023 3.999662 3.528023 11 12 11 H 0.000000 12 B 2.312854 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277691 -0.720577 2 6 0 0.000000 1.219424 0.677038 3 6 0 0.000000 0.000000 1.375213 4 6 0 0.000000 -1.219424 0.677038 5 6 0 0.000000 -1.277691 -0.720577 6 1 0 0.000000 0.000000 -2.751363 7 1 0 0.000000 2.282600 -1.160089 8 1 0 0.000000 2.141971 1.270414 9 1 0 0.000000 0.000000 2.466703 10 1 0 0.000000 -2.141971 1.270414 11 1 0 0.000000 -2.282600 -1.160089 12 5 0 0.000000 0.000000 -1.532959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5095734 5.3412711 2.7120585 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3722912176 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_boratazine_opt.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (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) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 7 cycles NFock= 7 Conv=0.99D-09 -V/T= 2.0096 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 6 -0.000001733 0.000005142 0.000000000 2 6 0.000004075 0.000000663 0.000000000 3 6 0.000000000 0.000004256 0.000000000 4 6 -0.000004075 0.000000663 0.000000000 5 6 0.000001733 0.000005142 0.000000000 6 1 0.000000000 0.000015691 0.000000000 7 1 -0.000000063 0.000002149 0.000000000 8 1 -0.000002519 -0.000004079 0.000000000 9 1 0.000000000 -0.000004103 0.000000000 10 1 0.000002519 -0.000004079 0.000000000 11 1 0.000000063 0.000002149 0.000000000 12 5 0.000000000 -0.000023594 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023594 RMS 0.000005234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015691 RMS 0.000002991 Search for a local minimum. Step number 6 out of a maximum of 64 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 3 4 5 6 DE= -1.88D-08 DEPred=-1.62D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.58D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02237 Eigenvalues --- 0.02403 0.02450 0.02543 0.02667 0.13097 Eigenvalues --- 0.15438 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19871 0.22000 0.22226 0.25794 0.35007 Eigenvalues --- 0.35207 0.35238 0.35238 0.35720 0.41162 Eigenvalues --- 0.42087 0.46233 0.46233 0.46782 0.48480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15820 -0.15812 -0.00208 0.00200 Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.23D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64340 0.00000 -0.00001 0.00001 0.00000 2.64341 R2 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R3 2.86121 0.00000 0.00001 -0.00002 0.00000 2.86121 R4 2.65535 0.00000 -0.00001 0.00001 0.00000 2.65535 R5 2.07284 0.00000 0.00001 -0.00001 0.00000 2.07284 R6 2.65535 0.00000 -0.00001 0.00001 0.00000 2.65535 R7 2.06262 0.00000 0.00000 0.00001 0.00001 2.06263 R8 2.64340 0.00000 -0.00001 0.00001 0.00000 2.64341 R9 2.07284 0.00000 0.00001 -0.00001 0.00000 2.07284 R10 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R11 2.86121 0.00000 0.00001 -0.00002 0.00000 2.86121 R12 2.30245 0.00002 0.00004 0.00003 0.00007 2.30252 A1 2.02476 0.00000 0.00000 0.00002 0.00003 2.02479 A2 2.09547 0.00000 0.00000 -0.00001 -0.00002 2.09546 A3 2.16295 0.00000 0.00000 -0.00001 -0.00001 2.16294 A4 2.13245 0.00000 0.00000 -0.00001 -0.00001 2.13244 A5 2.10071 0.00001 0.00001 0.00002 0.00004 2.10074 A6 2.05003 0.00000 -0.00001 -0.00002 -0.00003 2.05000 A7 2.10162 0.00000 0.00001 0.00001 0.00002 2.10163 A8 2.09078 0.00000 0.00000 0.00000 -0.00001 2.09078 A9 2.09078 0.00000 0.00000 0.00000 -0.00001 2.09078 A10 2.13245 0.00000 0.00000 -0.00001 -0.00001 2.13244 A11 2.05003 0.00000 -0.00001 -0.00002 -0.00003 2.05000 A12 2.10071 0.00001 0.00001 0.00002 0.00004 2.10074 A13 2.02476 0.00000 0.00000 0.00002 0.00003 2.02479 A14 2.09547 0.00000 0.00000 -0.00001 -0.00002 2.09546 A15 2.16295 0.00000 0.00000 -0.00001 -0.00001 2.16294 A16 2.00891 0.00000 0.00000 0.00003 0.00003 2.00893 A17 2.13714 0.00000 0.00000 -0.00001 -0.00001 2.13713 A18 2.13714 0.00000 0.00000 -0.00001 -0.00001 2.13713 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000070 0.000060 NO RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-1.158663D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277700 0.694843 0.000000 2 6 0 1.219430 -0.702774 0.000000 3 6 0 0.000000 -1.400941 0.000000 4 6 0 -1.219430 -0.702774 0.000000 5 6 0 -1.277700 0.694843 0.000000 6 1 0 0.000000 2.725647 0.000000 7 1 0 2.282598 1.134380 0.000000 8 1 0 2.141956 -1.296188 0.000000 9 1 0 0.000000 -2.492436 0.000000 10 1 0 -2.141956 -1.296188 0.000000 11 1 0 -2.282598 1.134380 0.000000 12 5 0 0.000000 1.507208 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398831 0.000000 3 C 2.454552 1.405150 0.000000 4 C 2.861642 2.438860 1.405150 0.000000 5 C 2.555401 2.861642 2.454552 1.398831 0.000000 6 H 2.399309 3.638829 4.126588 3.638829 2.399309 7 H 1.096819 2.122607 3.411466 3.954660 3.587327 8 H 2.170516 1.096902 2.144516 3.413364 3.957051 9 H 3.433841 2.165618 1.091495 2.165618 3.433841 10 H 3.957051 3.413364 2.144516 1.096902 2.170516 11 H 3.587327 3.954660 3.411466 2.122607 1.096819 12 B 1.514085 2.524090 2.908148 2.524090 1.514085 6 7 8 9 10 6 H 0.000000 7 H 2.782514 0.000000 8 H 4.556658 2.434633 0.000000 9 H 5.218083 4.285329 2.453362 0.000000 10 H 4.556658 5.048201 4.283912 2.453362 0.000000 11 H 2.782514 4.565196 5.048201 4.285329 2.434633 12 B 1.218439 2.312846 3.528031 3.999644 3.528031 11 12 11 H 0.000000 12 B 2.312846 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277700 -0.720579 2 6 0 0.000000 1.219430 0.677038 3 6 0 0.000000 0.000000 1.375205 4 6 0 0.000000 -1.219430 0.677038 5 6 0 0.000000 -1.277700 -0.720579 6 1 0 0.000000 0.000000 -2.751383 7 1 0 0.000000 2.282598 -1.160116 8 1 0 0.000000 2.141956 1.270451 9 1 0 0.000000 0.000000 2.466700 10 1 0 0.000000 -2.141956 1.270451 11 1 0 0.000000 -2.282598 -1.160116 12 5 0 0.000000 0.000000 -1.532944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5095932 5.3412305 2.7120529 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3720360619 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_boratazine_opt.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (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) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522989 A.U. after 6 cycles NFock= 6 Conv=0.79D-09 -V/T= 2.0096 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 6 -0.000002734 0.000002489 0.000000000 2 6 0.000003588 -0.000000517 0.000000000 3 6 0.000000000 0.000000601 0.000000000 4 6 -0.000003588 -0.000000517 0.000000000 5 6 0.000002734 0.000002489 0.000000000 6 1 0.000000000 0.000001982 0.000000000 7 1 0.000000313 0.000000247 0.000000000 8 1 -0.000001656 -0.000000031 0.000000000 9 1 0.000000000 -0.000000343 0.000000000 10 1 0.000001656 -0.000000031 0.000000000 11 1 -0.000000313 0.000000247 0.000000000 12 5 0.000000000 -0.000006616 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006616 RMS 0.000001729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002602 RMS 0.000000834 Search for a local minimum. Step number 7 out of a maximum of 64 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 3 4 5 6 7 DE= -1.37D-09 DEPred=-1.16D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.14D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02237 Eigenvalues --- 0.02403 0.02450 0.02543 0.02667 0.12709 Eigenvalues --- 0.13584 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19600 0.21787 0.22000 0.25895 0.34977 Eigenvalues --- 0.35216 0.35238 0.35238 0.36169 0.38844 Eigenvalues --- 0.42087 0.46233 0.46233 0.47655 0.48952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.34240 -0.37484 0.02588 0.00788 -0.00131 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R2 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R3 2.86121 0.00000 -0.00001 0.00000 -0.00001 2.86120 R4 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R5 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R6 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R7 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R8 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R9 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R10 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R11 2.86121 0.00000 -0.00001 0.00000 -0.00001 2.86120 R12 2.30252 0.00000 0.00001 0.00000 0.00001 2.30253 A1 2.02479 0.00000 0.00000 0.00000 0.00000 2.02479 A2 2.09546 0.00000 0.00000 0.00000 0.00000 2.09545 A3 2.16294 0.00000 0.00000 0.00000 0.00000 2.16294 A4 2.13244 0.00000 -0.00001 0.00000 -0.00001 2.13244 A5 2.10074 0.00000 0.00001 0.00000 0.00001 2.10075 A6 2.05000 0.00000 -0.00001 0.00000 -0.00001 2.04999 A7 2.10163 0.00000 0.00001 0.00000 0.00001 2.10164 A8 2.09078 0.00000 0.00000 0.00000 0.00000 2.09077 A9 2.09078 0.00000 0.00000 0.00000 0.00000 2.09077 A10 2.13244 0.00000 -0.00001 0.00000 -0.00001 2.13244 A11 2.05000 0.00000 -0.00001 0.00000 -0.00001 2.04999 A12 2.10074 0.00000 0.00001 0.00000 0.00001 2.10075 A13 2.02479 0.00000 0.00000 0.00000 0.00000 2.02479 A14 2.09546 0.00000 0.00000 0.00000 0.00000 2.09545 A15 2.16294 0.00000 0.00000 0.00000 0.00000 2.16294 A16 2.00893 0.00000 0.00001 0.00000 0.00001 2.00894 A17 2.13713 0.00000 -0.00001 0.00000 -0.00001 2.13712 A18 2.13713 0.00000 -0.00001 0.00000 -0.00001 2.13712 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-8.513947D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5141 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4051 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0915 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(6,12) 1.2184 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.0117 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0609 -DE/DX = 0.0 ! ! A3 A(7,1,12) 123.9274 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1801 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3637 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4562 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4147 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.7927 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.7927 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1801 -DE/DX = 0.0 ! ! A11 A(3,4,10) 117.4562 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3637 -DE/DX = 0.0 ! ! A13 A(4,5,11) 116.0117 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.0609 -DE/DX = 0.0 ! ! A15 A(11,5,12) 123.9274 -DE/DX = 0.0 ! ! A16 A(1,12,5) 115.1034 -DE/DX = 0.0 ! ! A17 A(1,12,6) 122.4483 -DE/DX = 0.0 ! ! A18 A(5,12,6) 122.4483 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277700 0.694843 0.000000 2 6 0 1.219430 -0.702774 0.000000 3 6 0 0.000000 -1.400941 0.000000 4 6 0 -1.219430 -0.702774 0.000000 5 6 0 -1.277700 0.694843 0.000000 6 1 0 0.000000 2.725647 0.000000 7 1 0 2.282598 1.134380 0.000000 8 1 0 2.141956 -1.296188 0.000000 9 1 0 0.000000 -2.492436 0.000000 10 1 0 -2.141956 -1.296188 0.000000 11 1 0 -2.282598 1.134380 0.000000 12 5 0 0.000000 1.507208 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398831 0.000000 3 C 2.454552 1.405150 0.000000 4 C 2.861642 2.438860 1.405150 0.000000 5 C 2.555401 2.861642 2.454552 1.398831 0.000000 6 H 2.399309 3.638829 4.126588 3.638829 2.399309 7 H 1.096819 2.122607 3.411466 3.954660 3.587327 8 H 2.170516 1.096902 2.144516 3.413364 3.957051 9 H 3.433841 2.165618 1.091495 2.165618 3.433841 10 H 3.957051 3.413364 2.144516 1.096902 2.170516 11 H 3.587327 3.954660 3.411466 2.122607 1.096819 12 B 1.514085 2.524090 2.908148 2.524090 1.514085 6 7 8 9 10 6 H 0.000000 7 H 2.782514 0.000000 8 H 4.556658 2.434633 0.000000 9 H 5.218083 4.285329 2.453362 0.000000 10 H 4.556658 5.048201 4.283912 2.453362 0.000000 11 H 2.782514 4.565196 5.048201 4.285329 2.434633 12 B 1.218439 2.312846 3.528031 3.999644 3.528031 11 12 11 H 0.000000 12 B 2.312846 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277700 -0.720579 2 6 0 0.000000 1.219430 0.677038 3 6 0 0.000000 0.000000 1.375205 4 6 0 0.000000 -1.219430 0.677038 5 6 0 0.000000 -1.277700 -0.720579 6 1 0 0.000000 0.000000 -2.751383 7 1 0 0.000000 2.282598 -1.160116 8 1 0 0.000000 2.141956 1.270451 9 1 0 0.000000 0.000000 2.466700 10 1 0 0.000000 -2.141956 1.270451 11 1 0 0.000000 -2.282598 -1.160116 12 5 0 0.000000 0.000000 -1.532944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5095932 5.3412305 2.7120529 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32169 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13209 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82591 0.83737 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98931 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16334 1.18820 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84652 1.86832 2.00411 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08977 2.11661 2.11758 2.15267 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28187 2.36343 2.45628 Alpha virt. eigenvalues -- 2.48179 2.50354 2.52049 2.53013 2.53653 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73907 2.74838 2.77916 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31689 3.41497 3.42256 3.50884 Alpha virt. eigenvalues -- 3.62023 3.66280 3.86815 4.07554 4.38385 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68163 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812612 0.574411 -0.037406 -0.031098 -0.011785 -0.026246 2 C 0.574411 4.860427 0.528388 -0.039742 -0.031098 0.001128 3 C -0.037406 0.528388 4.990312 0.528388 -0.037406 0.001589 4 C -0.031098 -0.039742 0.528388 4.860427 0.574411 0.001128 5 C -0.011785 -0.031098 -0.037406 0.574411 4.812612 -0.026246 6 H -0.026246 0.001128 0.001589 0.001128 -0.026246 0.957627 7 H 0.310660 -0.043544 0.008781 0.000827 0.003115 -0.002386 8 H -0.052680 0.322496 -0.070278 0.007307 0.000212 -0.000189 9 H 0.006201 -0.054930 0.340041 -0.054930 0.006201 0.000012 10 H 0.000212 0.007307 -0.070278 0.322496 -0.052680 -0.000189 11 H 0.003115 0.000827 0.008781 -0.043544 0.310660 -0.002386 12 B 0.559742 -0.017380 -0.078131 -0.017380 0.559742 0.320828 7 8 9 10 11 12 1 C 0.310660 -0.052680 0.006201 0.000212 0.003115 0.559742 2 C -0.043544 0.322496 -0.054930 0.007307 0.000827 -0.017380 3 C 0.008781 -0.070278 0.340041 -0.070278 0.008781 -0.078131 4 C 0.000827 0.007307 -0.054930 0.322496 -0.043544 -0.017380 5 C 0.003115 0.000212 0.006201 -0.052680 0.310660 0.559742 6 H -0.002386 -0.000189 0.000012 -0.000189 -0.002386 0.320828 7 H 0.840728 -0.016107 -0.000283 0.000018 -0.000154 -0.060627 8 H -0.016107 0.836428 -0.009969 -0.000271 0.000018 0.009124 9 H -0.000283 -0.009969 0.803719 -0.009969 -0.000283 0.000675 10 H 0.000018 -0.000271 -0.009969 0.836428 -0.016107 0.009124 11 H -0.000154 0.000018 -0.000283 -0.016107 0.840728 -0.060627 12 B -0.060627 0.009124 0.000675 0.009124 -0.060627 3.844680 Mulliken charges: 1 1 C -0.107738 2 C -0.108290 3 C -0.112780 4 C -0.108290 5 C -0.107738 6 H -0.224671 7 H -0.041029 8 H -0.026091 9 H -0.026485 10 H -0.026091 11 H -0.041029 12 B -0.069768 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148766 2 C -0.134382 3 C -0.139265 4 C -0.134382 5 C -0.148766 12 B -0.294439 Electronic spatial extent (au): = 498.8906 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8455 Tot= 2.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9731 YY= -43.8550 ZZ= -49.9593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2894 YY= 1.4075 ZZ= -4.6969 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3852 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6397 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7277 ZZZZ= -431.1238 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9376 XXZZ= -73.2484 YYZZ= -124.8743 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883720360619D+02 E-N=-8.921758164547D+02 KE= 2.169336451825D+02 Symmetry A1 KE= 1.339790642802D+02 Symmetry A2 KE= 2.150426596194D+00 Symmetry B1 KE= 3.751891221011D+00 Symmetry B2 KE= 7.705226308511D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|KVM12 |06-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine scf=conver=9||Boratabenzene optimisation||-1,1|C,1.27 77002622,0.6948429424,0.|C,1.219429946,-0.7027738881,0.|C,0.,-1.400940 6647,0.|C,-1.219429946,-0.7027738881,0.|C,-1.2777002622,0.6948429424,0 .|H,0.,2.7256471019,0.|H,2.2825980732,1.134379522,0.|H,2.1419561045,-1 .2961875992,0.|H,0.,-2.4924361376,0.|H,-2.1419561045,-1.2961875992,0.| H,-2.2825980732,1.134379522,0.|B,0.,1.5072077461,0.||Version=EM64W-G09 RevD.01|State=1-A1|HF=-219.020523|RMSD=7.945e-010|RMSF=1.729e-006|Dipo le=0.,-1.1194879,0.|Quadrupole=1.0464202,-3.492007,2.4455869,0.,0.,0.| PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 15:54:59 2015.