Entering Link 1 = C:\G09W\l1.exe PID= 4124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %chk=H:\Labs\3rdyearlab\Boronbenzene_opt.chk ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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=2,38=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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Boron-benzene optimisation -------------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C 0. 0. -1.36096 C 0. -1.20791 -0.66372 C 0. -1.20851 0.73099 C 0. 1.20851 0.73099 C 0. 1.20791 -0.66372 H 0. 0. -2.46057 H 0. -2.1599 -1.21414 H 0. -2.16098 1.28063 H 0. 0. 2.52878 H 0. 2.16098 1.28063 H 0. 2.1599 -1.21414 B 0. 0. 1.4291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 estimate D2E/DX2 ! ! R2 R(1,5) 1.3947 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3957 estimate D2E/DX2 ! ! R8 R(4,5) 1.3947 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(4,12) 1.3957 estimate D2E/DX2 ! ! R11 R(5,11) 1.0997 estimate D2E/DX2 ! ! R12 R(9,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0103 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9948 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.9948 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0195 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9698 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0107 estimate D2E/DX2 ! ! A7 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9888 estimate D2E/DX2 ! ! A9 A(8,3,12) 119.9985 estimate D2E/DX2 ! ! A10 A(5,4,10) 120.0128 estimate D2E/DX2 ! ! A11 A(5,4,12) 119.9888 estimate D2E/DX2 ! ! A12 A(10,4,12) 119.9985 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0195 estimate D2E/DX2 ! ! A14 A(1,5,11) 119.9698 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.0107 estimate D2E/DX2 ! ! A16 A(3,12,4) 119.9731 estimate D2E/DX2 ! ! A17 A(3,12,9) 120.0134 estimate D2E/DX2 ! ! A18 A(4,12,9) 120.0134 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,12,4) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 180.0 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D19 D(12,4,5,1) 0.0 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 180.0 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,12,9) 180.0 estimate D2E/DX2 ! ! D23 D(10,4,12,3) 180.0 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 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 0.000000 0.000000 -1.360964 2 6 0 0.000000 -1.207910 -0.663722 3 6 0 0.000000 -1.208511 0.730988 4 6 0 0.000000 1.208511 0.730988 5 6 0 0.000000 1.207910 -0.663722 6 1 0 0.000000 0.000000 -2.460575 7 1 0 0.000000 -2.159900 -1.214137 8 1 0 0.000000 -2.160976 1.280631 9 1 0 0.000000 0.000000 2.528780 10 1 0 0.000000 2.160976 1.280631 11 1 0 0.000000 2.159900 -1.214137 12 5 0 0.000000 0.000000 1.429100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394701 0.000000 3 C 2.415939 1.394710 0.000000 4 C 2.415939 2.790036 2.417021 0.000000 5 C 1.394701 2.415820 2.790036 1.394710 0.000000 6 H 1.099611 2.165116 3.412707 3.412707 2.165116 7 H 2.164885 1.099655 2.165330 3.889692 3.412492 8 H 3.412893 2.165374 1.099681 3.414023 3.889717 9 H 3.889744 3.413373 2.166230 2.166230 3.413373 10 H 3.412893 3.889717 3.414023 1.099681 2.165374 11 H 2.164885 3.412492 3.889692 2.165330 1.099655 12 B 2.790064 2.416392 1.395657 1.395657 2.416392 6 7 8 9 10 6 H 0.000000 7 H 2.493747 0.000000 8 H 4.320467 2.494768 0.000000 9 H 4.989355 4.321412 2.495535 0.000000 10 H 4.320467 4.989373 4.321953 2.495535 0.000000 11 H 2.493747 4.319800 4.989373 4.321412 2.494768 12 B 3.889675 3.413484 2.166071 1.099680 2.166071 11 12 11 H 0.000000 12 B 3.413484 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 0.000000 1.360674 2 6 0 0.000000 1.207910 0.663432 3 6 0 0.000000 1.208511 -0.731278 4 6 0 0.000000 -1.208511 -0.731278 5 6 0 0.000000 -1.207910 0.663432 6 1 0 0.000000 0.000000 2.460285 7 1 0 0.000000 2.159900 1.213847 8 1 0 0.000000 2.160976 -1.280921 9 1 0 0.000000 0.000000 -2.529070 10 1 0 0.000000 -2.160976 -1.280921 11 1 0 0.000000 -2.159900 1.213847 12 5 0 0.000000 0.000000 -1.429390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8148038 5.6857550 2.8747777 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2981744758 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633406. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.990733137 A.U. after 13 cycles Convg = 0.2269D-08 -V/T = 2.0063 ********************************************************************** 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) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (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 -- -9.97840 -9.97838 -9.97255 -9.92654 -9.92653 Alpha occ. eigenvalues -- -6.41812 -0.60875 -0.51536 -0.46281 -0.36602 Alpha occ. eigenvalues -- -0.32533 -0.29241 -0.20253 -0.20054 -0.19565 Alpha occ. eigenvalues -- -0.17092 -0.13559 -0.08222 -0.07989 -0.03045 Alpha occ. eigenvalues -- 0.00527 Alpha virt. eigenvalues -- 0.21973 0.24658 0.27078 0.31947 0.33860 Alpha virt. eigenvalues -- 0.35386 0.35583 0.39643 0.45096 0.47651 Alpha virt. eigenvalues -- 0.50471 0.51409 0.52196 0.61165 0.62501 Alpha virt. eigenvalues -- 0.66471 0.68068 0.73521 0.76495 0.78914 Alpha virt. eigenvalues -- 0.80338 0.80747 0.81714 0.86493 0.87191 Alpha virt. eigenvalues -- 0.92392 0.92951 0.95033 1.00220 1.00377 Alpha virt. eigenvalues -- 1.02523 1.03062 1.05142 1.09402 1.11600 Alpha virt. eigenvalues -- 1.13082 1.21509 1.28011 1.28637 1.30290 Alpha virt. eigenvalues -- 1.34155 1.41540 1.41760 1.41765 1.49950 Alpha virt. eigenvalues -- 1.57012 1.60055 1.62220 1.62578 1.64695 Alpha virt. eigenvalues -- 1.75702 1.88676 1.93431 2.08627 2.10887 Alpha virt. eigenvalues -- 2.14636 2.15710 2.15739 2.15930 2.21444 Alpha virt. eigenvalues -- 2.21788 2.26076 2.27439 2.44448 2.51923 Alpha virt. eigenvalues -- 2.52578 2.55149 2.56265 2.58468 2.60113 Alpha virt. eigenvalues -- 2.60802 2.60810 2.61882 2.68003 2.69337 Alpha virt. eigenvalues -- 2.69975 2.74910 2.79018 2.79064 2.85974 Alpha virt. eigenvalues -- 2.96846 2.99568 3.03996 3.19461 3.25174 Alpha virt. eigenvalues -- 3.28525 3.40835 3.42365 3.46357 3.55334 Alpha virt. eigenvalues -- 3.70024 3.72894 3.89448 4.19757 4.42326 Alpha virt. eigenvalues -- 4.42823 4.66747 4.70828 5.01065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033480 0.513051 -0.026868 -0.026868 0.513051 0.341891 2 C 0.513051 4.887327 0.587791 -0.035808 -0.039046 -0.055981 3 C -0.026868 0.587791 4.678772 -0.008260 -0.035808 0.005785 4 C -0.026868 -0.035808 -0.008260 4.678772 0.587791 0.005785 5 C 0.513051 -0.039046 -0.035808 0.587791 4.887327 -0.055981 6 H 0.341891 -0.055981 0.005785 0.005785 -0.055981 0.807459 7 H -0.075861 0.320971 -0.054932 0.000244 0.007543 -0.009877 8 H 0.009260 -0.046680 0.313627 0.004338 0.001085 -0.000264 9 H 0.003303 0.001263 -0.028517 -0.028517 0.001263 0.000030 10 H 0.009260 0.001085 0.004338 0.313627 -0.046680 -0.000264 11 H -0.075861 0.007543 0.000244 -0.054932 0.320971 -0.009877 12 B -0.109791 -0.015610 0.590788 0.590788 -0.015610 0.001025 7 8 9 10 11 12 1 C -0.075861 0.009260 0.003303 0.009260 -0.075861 -0.109791 2 C 0.320971 -0.046680 0.001263 0.001085 0.007543 -0.015610 3 C -0.054932 0.313627 -0.028517 0.004338 0.000244 0.590788 4 C 0.000244 0.004338 -0.028517 0.313627 -0.054932 0.590788 5 C 0.007543 0.001085 0.001263 -0.046680 0.320971 -0.015610 6 H -0.009877 -0.000264 0.000030 -0.000264 -0.009877 0.001025 7 H 0.847215 -0.015320 -0.000399 0.000023 -0.000213 0.012251 8 H -0.015320 0.861392 -0.006967 -0.000326 0.000023 -0.069598 9 H -0.000399 -0.006967 0.960379 -0.006967 -0.000399 0.304919 10 H 0.000023 -0.000326 -0.006967 0.861392 -0.015320 -0.069598 11 H -0.000213 0.000023 -0.000399 -0.015320 0.847215 0.012251 12 B 0.012251 -0.069598 0.304919 -0.069598 0.012251 3.960848 Mulliken atomic charges: 1 1 C -0.108048 2 C -0.125906 3 C -0.026962 4 C -0.026962 5 C -0.125906 6 H -0.029731 7 H -0.031645 8 H -0.050570 9 H -0.199393 10 H -0.050570 11 H -0.031645 12 B -0.192662 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.137779 2 C -0.157551 3 C -0.077532 4 C -0.077532 5 C -0.157551 12 B -0.392055 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 475.7445 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.5870 Tot= 2.5870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3523 YY= -43.5179 ZZ= -48.7389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1841 YY= 1.0184 ZZ= -4.2025 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 22.0185 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7110 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.4212 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.8845 YYYY= -348.6230 ZZZZ= -394.6033 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.1811 XXZZ= -68.6401 YYZZ= -117.3997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.932981744758D+02 E-N=-9.027859794466D+02 KE= 2.176215551129D+02 Symmetry A1 KE= 1.343862964148D+02 Symmetry A2 KE= 2.163786398637D+00 Symmetry B1 KE= 3.779076790018D+00 Symmetry B2 KE= 7.729239550937D+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 0.000000000 0.000000000 -0.018753867 2 6 0.000000000 -0.014729514 0.002077841 3 6 0.000000000 -0.074463848 -0.037255938 4 6 0.000000000 0.074463848 -0.037255938 5 6 0.000000000 0.014729514 0.002077841 6 1 0.000000000 0.000000000 0.004492427 7 1 0.000000000 0.003563113 -0.002597211 8 1 0.000000000 -0.003950192 -0.008291221 9 1 0.000000000 0.000000000 0.069133782 10 1 0.000000000 0.003950192 -0.008291221 11 1 0.000000000 -0.003563113 -0.002597211 12 5 0.000000000 0.000000000 0.037260717 ------------------------------------------------------------------- Cartesian Forces: Max 0.074463848 RMS 0.024184247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092481485 RMS 0.021249262 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 --- 0.02159 0.02159 0.02159 0.02159 0.02264 Eigenvalues --- 0.02393 0.02441 0.02570 0.02676 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33717 0.33717 Eigenvalues --- 0.33718 0.33720 0.33720 0.33725 0.42091 Eigenvalues --- 0.42135 0.46375 0.46430 0.46509 0.46510 RFO step: Lambda=-5.29858814D-02 EMin= 2.15877851D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.06522706 RMS(Int)= 0.00115472 Iteration 2 RMS(Cart)= 0.00149888 RMS(Int)= 0.00022311 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022311 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63560 0.01526 0.00000 0.01965 0.01931 2.65491 R2 2.63560 0.01526 0.00000 0.01965 0.01931 2.65491 R3 2.07796 -0.00449 0.00000 -0.00998 -0.00998 2.06798 R4 2.63562 0.00765 0.00000 0.01280 0.01279 2.64841 R5 2.07805 -0.00178 0.00000 -0.00397 -0.00397 2.07408 R6 2.07810 -0.00072 0.00000 -0.00161 -0.00161 2.07649 R7 2.63741 0.09248 0.00000 0.16120 0.16153 2.79894 R8 2.63562 0.00765 0.00000 0.01280 0.01279 2.64841 R9 2.07810 -0.00072 0.00000 -0.00161 -0.00161 2.07649 R10 2.63741 0.09248 0.00000 0.16120 0.16153 2.79894 R11 2.07805 -0.00178 0.00000 -0.00397 -0.00397 2.07408 R12 2.07809 0.06913 0.00000 0.15366 0.15366 2.23175 A1 2.09458 0.01320 0.00000 0.01921 0.01852 2.11309 A2 2.09430 -0.00660 0.00000 -0.00961 -0.00926 2.08505 A3 2.09430 -0.00660 0.00000 -0.00961 -0.00926 2.08505 A4 2.09474 0.00939 0.00000 0.01848 0.01812 2.11286 A5 2.09387 -0.00889 0.00000 -0.02629 -0.02612 2.06775 A6 2.09458 -0.00051 0.00000 0.00782 0.00800 2.10258 A7 2.09462 -0.00759 0.00000 -0.03829 -0.03846 2.05616 A8 2.09420 -0.00385 0.00000 -0.00088 -0.00054 2.09366 A9 2.09437 0.01144 0.00000 0.03917 0.03900 2.13337 A10 2.09462 -0.00759 0.00000 -0.03829 -0.03846 2.05616 A11 2.09420 -0.00385 0.00000 -0.00088 -0.00054 2.09366 A12 2.09437 0.01144 0.00000 0.03917 0.03900 2.13337 A13 2.09474 0.00939 0.00000 0.01848 0.01812 2.11286 A14 2.09387 -0.00889 0.00000 -0.02629 -0.02612 2.06775 A15 2.09458 -0.00051 0.00000 0.00782 0.00800 2.10258 A16 2.09393 -0.02428 0.00000 -0.05441 -0.05368 2.04024 A17 2.09463 0.01214 0.00000 0.02720 0.02684 2.12147 A18 2.09463 0.01214 0.00000 0.02720 0.02684 2.12147 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.092481 0.000015 NO RMS Force 0.021249 0.000010 NO Maximum Displacement 0.295449 0.000060 NO RMS Displacement 0.064892 0.000040 NO Predicted change in Energy=-2.838509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.362881 2 6 0 0.000000 -1.223209 -0.671827 3 6 0 0.000000 -1.262182 0.729110 4 6 0 0.000000 1.262182 0.729110 5 6 0 0.000000 1.223209 -0.671827 6 1 0 0.000000 0.000000 -2.457209 7 1 0 0.000000 -2.153357 -1.254455 8 1 0 0.000000 -2.247985 1.214518 9 1 0 0.000000 0.000000 2.685125 10 1 0 0.000000 2.247985 1.214518 11 1 0 0.000000 2.153357 -1.254455 12 5 0 0.000000 0.000000 1.504134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404918 0.000000 3 C 2.443262 1.401480 0.000000 4 C 2.443262 2.853032 2.524363 0.000000 5 C 1.404918 2.446418 2.853032 1.401480 0.000000 6 H 1.094328 2.164215 3.427205 3.427205 2.164215 7 H 2.156085 1.097557 2.174563 3.949739 3.426464 8 H 3.420003 2.146734 1.098831 3.543571 3.950631 9 H 4.048006 3.572866 2.327895 2.327895 3.572866 10 H 3.420003 3.950631 3.543571 1.098831 2.146734 11 H 2.156085 3.426464 3.949739 2.174563 1.097557 12 B 2.867014 2.496206 1.481136 1.481136 2.496206 6 7 8 9 10 6 H 0.000000 7 H 2.466488 0.000000 8 H 4.305231 2.470786 0.000000 9 H 5.142334 4.489681 2.686284 0.000000 10 H 4.305231 5.046548 4.495971 2.686284 0.000000 11 H 2.466488 4.306714 5.046548 4.489681 2.470786 12 B 3.961343 3.499537 2.266565 1.180991 2.266565 11 12 11 H 0.000000 12 B 3.499537 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 0.000000 1.367242 2 6 0 0.000000 1.223209 0.676189 3 6 0 0.000000 1.262182 -0.724749 4 6 0 0.000000 -1.262182 -0.724749 5 6 0 0.000000 -1.223209 0.676189 6 1 0 0.000000 0.000000 2.461571 7 1 0 0.000000 2.153357 1.258817 8 1 0 0.000000 2.247985 -1.210156 9 1 0 0.000000 0.000000 -2.680763 10 1 0 0.000000 -2.247985 -1.210156 11 1 0 0.000000 -2.153357 1.258817 12 5 0 0.000000 0.000000 -1.499772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6000368 5.3949307 2.7477853 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.4059680128 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 Initial guess read from the read-write file. 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 (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) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633406. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.018112822 A.U. after 12 cycles Convg = 0.1648D-08 -V/T = 2.0090 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 0.000000000 0.000000000 -0.006572463 2 6 0.000000000 -0.000765931 0.004580910 3 6 0.000000000 -0.016050158 -0.010202265 4 6 0.000000000 0.016050158 -0.010202265 5 6 0.000000000 0.000765931 0.004580910 6 1 0.000000000 0.000000000 0.001314287 7 1 0.000000000 0.001459241 -0.000816714 8 1 0.000000000 -0.000648144 -0.003734272 9 1 0.000000000 0.000000000 0.017887594 10 1 0.000000000 0.000648144 -0.003734272 11 1 0.000000000 -0.001459241 -0.000816714 12 5 0.000000000 0.000000000 0.007715265 ------------------------------------------------------------------- Cartesian Forces: Max 0.017887594 RMS 0.005833973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020593573 RMS 0.005039866 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= -2.74D-02 DEPred=-2.84D-02 R= 9.65D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02159 0.02159 0.02159 0.02159 0.02260 Eigenvalues --- 0.02407 0.02454 0.02561 0.02676 0.15923 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21777 0.22000 0.22030 0.33418 0.33717 Eigenvalues --- 0.33720 0.33720 0.33725 0.33846 0.41484 Eigenvalues --- 0.42298 0.46171 0.46378 0.46510 0.48318 RFO step: Lambda=-6.89585409D-04 EMin= 2.15877723D-02 Quartic linear search produced a step of 0.41339. Iteration 1 RMS(Cart)= 0.03298060 RMS(Int)= 0.00054790 Iteration 2 RMS(Cart)= 0.00066007 RMS(Int)= 0.00014547 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014547 ClnCor: largest displacement from symmetrization is 1.79D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65491 0.00103 0.00798 -0.00850 -0.00074 2.65417 R2 2.65491 0.00103 0.00798 -0.00850 -0.00074 2.65417 R3 2.06798 -0.00131 -0.00413 -0.00124 -0.00536 2.06262 R4 2.64841 -0.00112 0.00529 -0.00902 -0.00374 2.64467 R5 2.07408 -0.00080 -0.00164 -0.00167 -0.00331 2.07077 R6 2.07649 -0.00107 -0.00066 -0.00378 -0.00445 2.07204 R7 2.79894 0.02059 0.06678 -0.00489 0.06210 2.86104 R8 2.64841 -0.00112 0.00529 -0.00902 -0.00374 2.64467 R9 2.07649 -0.00107 -0.00066 -0.00378 -0.00445 2.07204 R10 2.79894 0.02059 0.06678 -0.00489 0.06210 2.86104 R11 2.07408 -0.00080 -0.00164 -0.00167 -0.00331 2.07077 R12 2.23175 0.01789 0.06352 0.00926 0.07278 2.30453 A1 2.11309 0.00055 0.00766 -0.01718 -0.00997 2.10312 A2 2.08505 -0.00027 -0.00383 0.00859 0.00499 2.09003 A3 2.08505 -0.00027 -0.00383 0.00859 0.00499 2.09003 A4 2.11286 0.00385 0.00749 0.01072 0.01798 2.13084 A5 2.06775 -0.00345 -0.01080 -0.01225 -0.02293 2.04482 A6 2.10258 -0.00040 0.00331 0.00154 0.00496 2.10753 A7 2.05616 -0.00356 -0.01590 -0.02051 -0.03652 2.01964 A8 2.09366 -0.00043 -0.00022 0.00406 0.00405 2.09771 A9 2.13337 0.00399 0.01612 0.01645 0.03247 2.16584 A10 2.05616 -0.00356 -0.01590 -0.02051 -0.03652 2.01964 A11 2.09366 -0.00043 -0.00022 0.00406 0.00405 2.09771 A12 2.13337 0.00399 0.01612 0.01645 0.03247 2.16584 A13 2.11286 0.00385 0.00749 0.01072 0.01798 2.13084 A14 2.06775 -0.00345 -0.01080 -0.01225 -0.02293 2.04482 A15 2.10258 -0.00040 0.00331 0.00154 0.00496 2.10753 A16 2.04024 -0.00738 -0.02219 -0.01238 -0.03409 2.00615 A17 2.12147 0.00369 0.01110 0.00619 0.01704 2.13852 A18 2.12147 0.00369 0.01110 0.00619 0.01704 2.13852 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.020594 0.000015 NO RMS Force 0.005040 0.000010 NO Maximum Displacement 0.147969 0.000060 NO RMS Displacement 0.032888 0.000040 NO Predicted change in Energy=-1.732764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.365458 2 6 0 0.000000 -1.219407 -0.668508 3 6 0 0.000000 -1.276495 0.729827 4 6 0 0.000000 1.276495 0.729827 5 6 0 0.000000 1.219407 -0.668508 6 1 0 0.000000 0.000000 -2.456948 7 1 0 0.000000 -2.137484 -1.266779 8 1 0 0.000000 -2.282953 1.164919 9 1 0 0.000000 0.000000 2.763427 10 1 0 0.000000 2.282953 1.164919 11 1 0 0.000000 2.137484 -1.266779 12 5 0 0.000000 0.000000 1.543920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404526 0.000000 3 C 2.453499 1.399500 0.000000 4 C 2.453499 2.860921 2.552990 0.000000 5 C 1.404526 2.438814 2.860921 1.399500 0.000000 6 H 1.091490 2.164595 3.432925 3.432925 2.164595 7 H 2.139761 1.095807 2.174336 3.954957 3.409787 8 H 3.408032 2.119572 1.096478 3.585942 3.953224 9 H 4.128885 3.642133 2.401034 2.401034 3.642133 10 H 3.408032 3.953224 3.585942 1.096478 2.119572 11 H 2.139761 3.409787 3.954957 2.174336 1.095807 12 B 2.909379 2.526221 1.513997 1.513997 2.526221 6 7 8 9 10 6 H 0.000000 7 H 2.446496 0.000000 8 H 4.281331 2.436044 0.000000 9 H 5.220375 4.561951 2.786953 0.000000 10 H 4.281331 5.045138 4.565907 2.786953 0.000000 11 H 2.446496 4.274968 5.045138 4.561951 2.436044 12 B 4.000868 3.531128 2.314199 1.219506 2.314199 11 12 11 H 0.000000 12 B 3.531128 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 0.000000 1.374371 2 6 0 0.000000 1.219407 0.677421 3 6 0 0.000000 1.276495 -0.720914 4 6 0 0.000000 -1.276495 -0.720914 5 6 0 0.000000 -1.219407 0.677421 6 1 0 0.000000 0.000000 2.465861 7 1 0 0.000000 2.137484 1.275692 8 1 0 0.000000 2.282953 -1.156005 9 1 0 0.000000 0.000000 -2.754514 10 1 0 0.000000 -2.282953 -1.156005 11 1 0 0.000000 -2.137484 1.275692 12 5 0 0.000000 0.000000 -1.535007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5044019 5.3474776 2.7124026 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3896838932 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 Initial guess read from the read-write file. 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 (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (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) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634010. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020502057 A.U. after 11 cycles Convg = 0.6127D-08 -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 0.000000000 0.000000000 -0.000447109 2 6 0.000000000 0.001191559 0.000504809 3 6 0.000000000 -0.000922231 -0.000803822 4 6 0.000000000 0.000922231 -0.000803822 5 6 0.000000000 -0.001191559 0.000504809 6 1 0.000000000 0.000000000 -0.000093379 7 1 0.000000000 -0.000971210 0.000345635 8 1 0.000000000 -0.000119284 0.000546554 9 1 0.000000000 0.000000000 -0.000519743 10 1 0.000000000 0.000119284 0.000546554 11 1 0.000000000 0.000971210 0.000345635 12 5 0.000000000 0.000000000 -0.000126119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191559 RMS 0.000516090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000946627 RMS 0.000381252 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= -2.39D-03 DEPred=-1.73D-03 R= 1.38D+00 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 8.4853D-01 4.4067D-01 Trust test= 1.38D+00 RLast= 1.47D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02159 0.02159 0.02159 0.02159 0.02256 Eigenvalues --- 0.02419 0.02465 0.02555 0.02676 0.15383 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16126 Eigenvalues --- 0.21443 0.22000 0.22054 0.30263 0.33717 Eigenvalues --- 0.33720 0.33725 0.33730 0.33789 0.39357 Eigenvalues --- 0.42284 0.45227 0.46379 0.46510 0.47079 RFO step: Lambda=-3.07632214D-05 EMin= 2.15877637D-02 Quartic linear search produced a step of -0.03587. Iteration 1 RMS(Cart)= 0.00278430 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 ClnCor: largest displacement from symmetrization is 7.46D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65417 0.00065 0.00003 0.00140 0.00143 2.65560 R2 2.65417 0.00065 0.00003 0.00140 0.00143 2.65560 R3 2.06262 0.00009 0.00019 0.00011 0.00030 2.06292 R4 2.64467 -0.00055 0.00013 -0.00125 -0.00112 2.64356 R5 2.07077 0.00062 0.00012 0.00169 0.00181 2.07259 R6 2.07204 0.00033 0.00016 0.00080 0.00096 2.07300 R7 2.86104 0.00002 -0.00223 0.00186 -0.00037 2.86067 R8 2.64467 -0.00055 0.00013 -0.00125 -0.00112 2.64356 R9 2.07204 0.00033 0.00016 0.00080 0.00096 2.07300 R10 2.86104 0.00002 -0.00223 0.00186 -0.00037 2.86067 R11 2.07077 0.00062 0.00012 0.00169 0.00181 2.07259 R12 2.30453 -0.00052 -0.00261 0.00063 -0.00198 2.30256 A1 2.10312 -0.00027 0.00036 -0.00117 -0.00081 2.10231 A2 2.09003 0.00013 -0.00018 0.00059 0.00040 2.09044 A3 2.09003 0.00013 -0.00018 0.00059 0.00040 2.09044 A4 2.13084 0.00020 -0.00064 0.00152 0.00088 2.13171 A5 2.04482 0.00075 0.00082 0.00401 0.00483 2.04964 A6 2.10753 -0.00095 -0.00018 -0.00553 -0.00571 2.10183 A7 2.01964 0.00067 0.00131 0.00284 0.00415 2.02379 A8 2.09771 -0.00040 -0.00015 -0.00178 -0.00193 2.09578 A9 2.16584 -0.00027 -0.00116 -0.00106 -0.00222 2.16362 A10 2.01964 0.00067 0.00131 0.00284 0.00415 2.02379 A11 2.09771 -0.00040 -0.00015 -0.00178 -0.00193 2.09578 A12 2.16584 -0.00027 -0.00116 -0.00106 -0.00222 2.16362 A13 2.13084 0.00020 -0.00064 0.00152 0.00088 2.13171 A14 2.04482 0.00075 0.00082 0.00401 0.00483 2.04964 A15 2.10753 -0.00095 -0.00018 -0.00553 -0.00571 2.10183 A16 2.00615 0.00067 0.00122 0.00169 0.00291 2.00906 A17 2.13852 -0.00034 -0.00061 -0.00085 -0.00146 2.13706 A18 2.13852 -0.00034 -0.00061 -0.00085 -0.00146 2.13706 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000947 0.000015 NO RMS Force 0.000381 0.000010 NO Maximum Displacement 0.008121 0.000060 NO RMS Displacement 0.002785 0.000040 NO Predicted change in Energy=-1.820024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.366809 2 6 0 0.000000 -1.219783 -0.668991 3 6 0 0.000000 -1.277511 0.728726 4 6 0 0.000000 1.277511 0.728726 5 6 0 0.000000 1.219783 -0.668991 6 1 0 0.000000 0.000000 -2.458459 7 1 0 0.000000 -2.141781 -1.262971 8 1 0 0.000000 -2.282830 1.167716 9 1 0 0.000000 0.000000 2.759314 10 1 0 0.000000 2.282830 1.167716 11 1 0 0.000000 2.141781 -1.262971 12 5 0 0.000000 0.000000 1.540855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405283 0.000000 3 C 2.454242 1.398910 0.000000 4 C 2.454242 2.861834 2.555022 0.000000 5 C 1.405283 2.439565 2.861834 1.398910 0.000000 6 H 1.091650 2.165656 3.433684 3.433684 2.165656 7 H 2.144297 1.096765 2.171134 3.957073 3.413638 8 H 3.411031 2.122161 1.096986 3.587303 3.954971 9 H 4.126123 3.638839 2.399025 2.399025 3.638839 10 H 3.411031 3.954971 3.587303 1.096986 2.122161 11 H 2.144297 3.413638 3.957073 2.171134 1.096765 12 B 2.907664 2.524141 1.513799 1.513799 2.524141 6 7 8 9 10 6 H 0.000000 7 H 2.452839 0.000000 8 H 4.284911 2.434777 0.000000 9 H 5.217774 4.556974 2.782894 0.000000 10 H 4.284911 5.048310 4.565661 2.782894 0.000000 11 H 2.452839 4.283563 5.048310 4.556974 2.434777 12 B 3.999314 3.528267 2.313125 1.218460 2.313125 11 12 11 H 0.000000 12 B 3.528267 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 0.000000 1.374872 2 6 0 0.000000 1.219783 0.677054 3 6 0 0.000000 1.277511 -0.720663 4 6 0 0.000000 -1.277511 -0.720663 5 6 0 0.000000 -1.219783 0.677054 6 1 0 0.000000 0.000000 2.466522 7 1 0 0.000000 2.141781 1.271034 8 1 0 0.000000 2.282830 -1.159653 9 1 0 0.000000 0.000000 -2.751251 10 1 0 0.000000 -2.282830 -1.159653 11 1 0 0.000000 -2.141781 1.271034 12 5 0 0.000000 0.000000 -1.532792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104049 5.3406839 2.7121086 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3720628605 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 Initial guess read from the read-write file. 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 (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) (A2) (B2) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634010. SCF Done: E(RB3LYP) = -219.020522304 A.U. after 8 cycles Convg = 0.5301D-08 -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 0.000000000 0.000000000 -0.000162936 2 6 0.000000000 0.000419235 0.000037960 3 6 0.000000000 -0.000397631 -0.000175941 4 6 0.000000000 0.000397631 -0.000175941 5 6 0.000000000 -0.000419235 0.000037960 6 1 0.000000000 0.000000000 0.000072599 7 1 0.000000000 -0.000092109 0.000039726 8 1 0.000000000 0.000115852 0.000057550 9 1 0.000000000 0.000000000 -0.000005416 10 1 0.000000000 -0.000115852 0.000057550 11 1 0.000000000 0.000092109 0.000039726 12 5 0.000000000 0.000000000 0.000177163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419235 RMS 0.000153601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000156923 RMS 0.000066966 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.02D-05 DEPred=-1.82D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.41D-02 DXNew= 8.4853D-01 4.2208D-02 Trust test= 1.11D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02159 0.02159 0.02159 0.02159 0.02256 Eigenvalues --- 0.02418 0.02464 0.02555 0.02676 0.13545 Eigenvalues --- 0.15774 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21072 0.22000 0.22102 0.30321 0.33447 Eigenvalues --- 0.33717 0.33720 0.33726 0.34356 0.39346 Eigenvalues --- 0.42291 0.46379 0.46510 0.46571 0.47119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.41592737D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10629 -0.10629 Iteration 1 RMS(Cart)= 0.00032219 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.34D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65560 -0.00010 0.00015 -0.00037 -0.00022 2.65538 R2 2.65560 -0.00010 0.00015 -0.00037 -0.00022 2.65538 R3 2.06292 -0.00007 0.00003 -0.00027 -0.00024 2.06268 R4 2.64356 -0.00002 -0.00012 0.00003 -0.00009 2.64347 R5 2.07259 0.00006 0.00019 0.00003 0.00023 2.07281 R6 2.07300 -0.00008 0.00010 -0.00036 -0.00025 2.07275 R7 2.86067 0.00012 -0.00004 0.00042 0.00039 2.86105 R8 2.64356 -0.00002 -0.00012 0.00003 -0.00009 2.64347 R9 2.07300 -0.00008 0.00010 -0.00036 -0.00025 2.07275 R10 2.86067 0.00012 -0.00004 0.00042 0.00039 2.86105 R11 2.07259 0.00006 0.00019 0.00003 0.00023 2.07281 R12 2.30256 -0.00001 -0.00021 0.00022 0.00001 2.30256 A1 2.10231 -0.00011 -0.00009 -0.00059 -0.00068 2.10164 A2 2.09044 0.00005 0.00004 0.00030 0.00034 2.09077 A3 2.09044 0.00005 0.00004 0.00030 0.00034 2.09077 A4 2.13171 0.00014 0.00009 0.00060 0.00069 2.13241 A5 2.04964 0.00002 0.00051 -0.00014 0.00037 2.05002 A6 2.10183 -0.00016 -0.00061 -0.00046 -0.00106 2.10076 A7 2.02379 0.00014 0.00044 0.00049 0.00093 2.02472 A8 2.09578 -0.00007 -0.00021 -0.00012 -0.00033 2.09545 A9 2.16362 -0.00007 -0.00024 -0.00037 -0.00060 2.16301 A10 2.02379 0.00014 0.00044 0.00049 0.00093 2.02472 A11 2.09578 -0.00007 -0.00021 -0.00012 -0.00033 2.09545 A12 2.16362 -0.00007 -0.00024 -0.00037 -0.00060 2.16301 A13 2.13171 0.00014 0.00009 0.00060 0.00069 2.13241 A14 2.04964 0.00002 0.00051 -0.00014 0.00037 2.05002 A15 2.10183 -0.00016 -0.00061 -0.00046 -0.00106 2.10076 A16 2.00906 -0.00004 0.00031 -0.00036 -0.00005 2.00901 A17 2.13706 0.00002 -0.00015 0.00018 0.00002 2.13709 A18 2.13706 0.00002 -0.00015 0.00018 0.00002 2.13709 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000157 0.000015 NO RMS Force 0.000067 0.000010 NO Maximum Displacement 0.000912 0.000060 NO RMS Displacement 0.000322 0.000040 NO Predicted change in Energy=-6.315320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.367292 2 6 0 0.000000 -1.219444 -0.669120 3 6 0 0.000000 -1.277664 0.728532 4 6 0 0.000000 1.277664 0.728532 5 6 0 0.000000 1.219444 -0.669120 6 1 0 0.000000 0.000000 -2.458817 7 1 0 0.000000 -2.141965 -1.262508 8 1 0 0.000000 -2.282606 1.168049 9 1 0 0.000000 0.000000 2.759264 10 1 0 0.000000 2.282606 1.168049 11 1 0 0.000000 2.141965 -1.262508 12 5 0 0.000000 0.000000 1.540800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405165 0.000000 3 C 2.454567 1.398863 0.000000 4 C 2.454567 2.861638 2.555327 0.000000 5 C 1.405165 2.438888 2.861638 1.398863 0.000000 6 H 1.091525 2.165654 3.433892 3.433892 2.165654 7 H 2.144527 1.096885 2.170543 3.957032 3.413383 8 H 3.411487 2.122617 1.096852 3.587296 3.954686 9 H 4.126556 3.638799 2.399229 2.399229 3.638799 10 H 3.411487 3.954686 3.587296 1.096852 2.122617 11 H 2.144527 3.413383 3.957032 2.170543 1.096885 12 B 2.908092 2.524042 1.514003 1.514003 2.524042 6 7 8 9 10 6 H 0.000000 7 H 2.453399 0.000000 8 H 4.285375 2.434623 0.000000 9 H 5.218080 4.556607 2.782491 0.000000 10 H 4.285375 5.048211 4.565211 2.782491 0.000000 11 H 2.453399 4.283930 5.048211 4.556607 2.434623 12 B 3.999617 3.527967 2.312841 1.218464 2.312841 11 12 11 H 0.000000 12 B 3.527967 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 0.000000 1.375212 2 6 0 0.000000 1.219444 0.677040 3 6 0 0.000000 1.277664 -0.720612 4 6 0 0.000000 -1.277664 -0.720612 5 6 0 0.000000 -1.219444 0.677040 6 1 0 0.000000 0.000000 2.466737 7 1 0 0.000000 2.141965 1.270428 8 1 0 0.000000 2.282606 -1.160129 9 1 0 0.000000 0.000000 -2.751344 10 1 0 0.000000 -2.282606 -1.160129 11 1 0 0.000000 -2.141965 1.270428 12 5 0 0.000000 0.000000 -1.532880 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096425 5.3413033 2.7120836 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3724468136 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 Initial guess read from the read-write file. 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 (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634010. SCF Done: E(RB3LYP) = -219.020522978 A.U. after 7 cycles Convg = 0.6426D-08 -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 0.000000000 0.000000000 -0.000007201 2 6 0.000000000 0.000021113 0.000020950 3 6 0.000000000 -0.000055200 -0.000048686 4 6 0.000000000 0.000055200 -0.000048686 5 6 0.000000000 -0.000021113 0.000020950 6 1 0.000000000 0.000000000 0.000017854 7 1 0.000000000 -0.000005971 -0.000004585 8 1 0.000000000 0.000020698 -0.000002364 9 1 0.000000000 0.000000000 -0.000004387 10 1 0.000000000 -0.000020698 -0.000002364 11 1 0.000000000 0.000005971 -0.000004585 12 5 0.000000000 0.000000000 0.000063104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063104 RMS 0.000022334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039723 RMS 0.000010800 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.73D-07 DEPred=-6.32D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.75D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02159 0.02159 0.02159 0.02159 0.02256 Eigenvalues --- 0.02418 0.02464 0.02555 0.02676 0.13389 Eigenvalues --- 0.15903 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20858 0.22000 0.22007 0.30222 0.32975 Eigenvalues --- 0.33717 0.33720 0.33727 0.34333 0.38179 Eigenvalues --- 0.42290 0.46379 0.46510 0.46966 0.47276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10638202D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10044 -0.11023 0.00979 Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.36D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65538 -0.00001 -0.00004 0.00001 -0.00003 2.65535 R2 2.65538 -0.00001 -0.00004 0.00001 -0.00003 2.65535 R3 2.06268 -0.00002 -0.00003 -0.00003 -0.00006 2.06262 R4 2.64347 -0.00002 0.00000 -0.00006 -0.00006 2.64341 R5 2.07281 0.00001 0.00000 0.00003 0.00003 2.07284 R6 2.07275 -0.00002 -0.00003 -0.00003 -0.00007 2.07268 R7 2.86105 0.00004 0.00004 0.00008 0.00012 2.86117 R8 2.64347 -0.00002 0.00000 -0.00006 -0.00006 2.64341 R9 2.07275 -0.00002 -0.00003 -0.00003 -0.00007 2.07268 R10 2.86105 0.00004 0.00004 0.00008 0.00012 2.86117 R11 2.07281 0.00001 0.00000 0.00003 0.00003 2.07284 R12 2.30256 0.00000 0.00002 -0.00002 0.00000 2.30257 A1 2.10164 0.00001 -0.00006 0.00006 0.00000 2.10163 A2 2.09077 0.00000 0.00003 -0.00003 0.00000 2.09078 A3 2.09077 0.00000 0.00003 -0.00003 0.00000 2.09078 A4 2.13241 0.00001 0.00006 -0.00003 0.00004 2.13244 A5 2.05002 0.00000 -0.00001 0.00001 0.00000 2.05001 A6 2.10076 0.00000 -0.00005 0.00002 -0.00003 2.10073 A7 2.02472 0.00001 0.00005 0.00000 0.00005 2.02477 A8 2.09545 0.00000 -0.00001 0.00001 -0.00001 2.09545 A9 2.16301 -0.00001 -0.00004 -0.00001 -0.00005 2.16297 A10 2.02472 0.00001 0.00005 0.00000 0.00005 2.02477 A11 2.09545 0.00000 -0.00001 0.00001 -0.00001 2.09545 A12 2.16301 -0.00001 -0.00004 -0.00001 -0.00005 2.16297 A13 2.13241 0.00001 0.00006 -0.00003 0.00004 2.13244 A14 2.05002 0.00000 -0.00001 0.00001 0.00000 2.05001 A15 2.10076 0.00000 -0.00005 0.00002 -0.00003 2.10073 A16 2.00901 -0.00002 -0.00003 -0.00002 -0.00006 2.00896 A17 2.13709 0.00001 0.00002 0.00001 0.00003 2.13711 A18 2.13709 0.00001 0.00002 0.00001 0.00003 2.13711 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000040 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000079 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-9.926477D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.367285 2 6 0 0.000000 -1.219429 -0.669118 3 6 0 0.000000 -1.277695 0.728501 4 6 0 0.000000 1.277695 0.728501 5 6 0 0.000000 1.219429 -0.669118 6 1 0 0.000000 0.000000 -2.458777 7 1 0 0.000000 -2.141964 -1.262518 8 1 0 0.000000 -2.282597 1.168023 9 1 0 0.000000 0.000000 2.759305 10 1 0 0.000000 2.282597 1.168023 11 1 0 0.000000 2.141964 -1.262518 12 5 0 0.000000 0.000000 1.540840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405149 0.000000 3 C 2.454551 1.398833 0.000000 4 C 2.454551 2.861637 2.555390 0.000000 5 C 1.405149 2.438858 2.861637 1.398833 0.000000 6 H 1.091492 2.165614 3.433838 3.433838 2.165614 7 H 2.144524 1.096901 2.170510 3.957047 3.413368 8 H 3.411457 2.122596 1.096817 3.587319 3.954652 9 H 4.126590 3.638832 2.399306 2.399306 3.638832 10 H 3.411457 3.954652 3.587319 1.096817 2.122596 11 H 2.144524 3.413368 3.957047 2.170510 1.096901 12 B 2.908125 2.524069 1.514067 1.514067 2.524069 6 7 8 9 10 6 H 0.000000 7 H 2.453374 0.000000 8 H 4.285315 2.434606 0.000000 9 H 5.218082 4.556651 2.782522 0.000000 10 H 4.285315 5.048194 4.565194 2.782522 0.000000 11 H 2.453374 4.283927 5.048194 4.556651 2.434606 12 B 3.999617 3.528005 2.312843 1.218465 2.312843 11 12 11 H 0.000000 12 B 3.528005 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 0.000000 1.375203 2 6 0 0.000000 1.219429 0.677036 3 6 0 0.000000 1.277695 -0.720583 4 6 0 0.000000 -1.277695 -0.720583 5 6 0 0.000000 -1.219429 0.677036 6 1 0 0.000000 0.000000 2.466695 7 1 0 0.000000 2.141964 1.270435 8 1 0 0.000000 2.282597 -1.160106 9 1 0 0.000000 0.000000 -2.751388 10 1 0 0.000000 -2.282597 -1.160106 11 1 0 0.000000 -2.141964 1.270435 12 5 0 0.000000 0.000000 -1.532922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096435 5.3412479 2.7120695 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3724958184 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 Initial guess read from the read-write file. 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 (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634010. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 6 cycles Convg = 0.3046D-08 -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 0.000000000 0.000000000 0.000000610 2 6 0.000000000 -0.000003877 0.000001933 3 6 0.000000000 -0.000003534 -0.000007448 4 6 0.000000000 0.000003534 -0.000007448 5 6 0.000000000 0.000003877 0.000001933 6 1 0.000000000 0.000000000 -0.000002673 7 1 0.000000000 0.000002262 -0.000001654 8 1 0.000000000 -0.000000417 0.000002562 9 1 0.000000000 0.000000000 -0.000007280 10 1 0.000000000 0.000000417 0.000002562 11 1 0.000000000 -0.000002262 -0.000001654 12 5 0.000000000 0.000000000 0.000018557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018557 RMS 0.000004108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007280 RMS 0.000002042 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.09D-08 DEPred=-9.93D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.68D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.02159 0.02159 0.02159 0.02159 0.02256 Eigenvalues --- 0.02418 0.02464 0.02555 0.02676 0.13070 Eigenvalues --- 0.15812 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20984 0.21658 0.22000 0.31105 0.31961 Eigenvalues --- 0.33717 0.33720 0.33792 0.33967 0.35789 Eigenvalues --- 0.42290 0.46379 0.46510 0.47366 0.48073 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: 1.08454 -0.08487 -0.00056 0.00089 Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.36D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65535 0.00000 0.00000 0.00001 0.00000 2.65535 R2 2.65535 0.00000 0.00000 0.00001 0.00000 2.65535 R3 2.06262 0.00000 -0.00001 0.00001 0.00001 2.06263 R4 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R5 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R6 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07269 R7 2.86117 0.00001 0.00001 0.00001 0.00002 2.86119 R8 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R9 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07269 R10 2.86117 0.00001 0.00001 0.00001 0.00002 2.86119 R11 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R12 2.30257 -0.00001 0.00000 -0.00003 -0.00002 2.30254 A1 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A2 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A3 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A4 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A5 2.05001 0.00000 0.00000 -0.00001 -0.00002 2.05000 A6 2.10073 0.00000 0.00000 0.00001 0.00002 2.10075 A7 2.02477 0.00000 0.00000 0.00002 0.00002 2.02479 A8 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A9 2.16297 0.00000 0.00000 -0.00002 -0.00002 2.16295 A10 2.02477 0.00000 0.00000 0.00002 0.00002 2.02479 A11 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A12 2.16297 0.00000 0.00000 -0.00002 -0.00002 2.16295 A13 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A14 2.05001 0.00000 0.00000 -0.00001 -0.00002 2.05000 A15 2.10073 0.00000 0.00000 0.00001 0.00002 2.10075 A16 2.00896 0.00000 -0.00001 0.00000 -0.00001 2.00895 A17 2.13711 0.00000 0.00000 0.00000 0.00001 2.13712 A18 2.13711 0.00000 0.00000 0.00000 0.00001 2.13712 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000032 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-4.409651D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4051 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4051 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0969 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0968 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5141 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0968 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5141 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0969 -DE/DX = 0.0 ! ! R12 R(9,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.4147 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7927 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.7927 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1799 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.4571 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.363 -DE/DX = 0.0 ! ! A7 A(2,3,8) 116.0108 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0603 -DE/DX = 0.0 ! ! A9 A(8,3,12) 123.9289 -DE/DX = 0.0 ! ! A10 A(5,4,10) 116.0108 -DE/DX = 0.0 ! ! A11 A(5,4,12) 120.0603 -DE/DX = 0.0 ! ! A12 A(10,4,12) 123.9289 -DE/DX = 0.0 ! ! A13 A(1,5,4) 122.1799 -DE/DX = 0.0 ! ! A14 A(1,5,11) 117.4571 -DE/DX = 0.0 ! ! A15 A(4,5,11) 120.363 -DE/DX = 0.0 ! ! A16 A(3,12,4) 115.1048 -DE/DX = 0.0 ! ! A17 A(3,12,9) 122.4476 -DE/DX = 0.0 ! ! A18 A(4,12,9) 122.4476 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 180.0 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) 0.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 180.0 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) 180.0 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.367285 2 6 0 0.000000 -1.219429 -0.669118 3 6 0 0.000000 -1.277695 0.728501 4 6 0 0.000000 1.277695 0.728501 5 6 0 0.000000 1.219429 -0.669118 6 1 0 0.000000 0.000000 -2.458777 7 1 0 0.000000 -2.141964 -1.262518 8 1 0 0.000000 -2.282597 1.168023 9 1 0 0.000000 0.000000 2.759305 10 1 0 0.000000 2.282597 1.168023 11 1 0 0.000000 2.141964 -1.262518 12 5 0 0.000000 0.000000 1.540840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405149 0.000000 3 C 2.454551 1.398833 0.000000 4 C 2.454551 2.861637 2.555390 0.000000 5 C 1.405149 2.438858 2.861637 1.398833 0.000000 6 H 1.091492 2.165614 3.433838 3.433838 2.165614 7 H 2.144524 1.096901 2.170510 3.957047 3.413368 8 H 3.411457 2.122596 1.096817 3.587319 3.954652 9 H 4.126590 3.638832 2.399306 2.399306 3.638832 10 H 3.411457 3.954652 3.587319 1.096817 2.122596 11 H 2.144524 3.413368 3.957047 2.170510 1.096901 12 B 2.908125 2.524069 1.514067 1.514067 2.524069 6 7 8 9 10 6 H 0.000000 7 H 2.453374 0.000000 8 H 4.285315 2.434606 0.000000 9 H 5.218082 4.556651 2.782522 0.000000 10 H 4.285315 5.048194 4.565194 2.782522 0.000000 11 H 2.453374 4.283927 5.048194 4.556651 2.434606 12 B 3.999617 3.528005 2.312843 1.218465 2.312843 11 12 11 H 0.000000 12 B 3.528005 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 0.000000 1.375203 2 6 0 0.000000 1.219429 0.677036 3 6 0 0.000000 1.277695 -0.720583 4 6 0 0.000000 -1.277695 -0.720583 5 6 0 0.000000 -1.219429 0.677036 6 1 0 0.000000 0.000000 2.466695 7 1 0 0.000000 2.141964 1.270435 8 1 0 0.000000 2.282597 -1.160106 9 1 0 0.000000 0.000000 -2.751388 10 1 0 0.000000 -2.282597 -1.160106 11 1 0 0.000000 -2.141964 1.270435 12 5 0 0.000000 0.000000 -1.532922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096435 5.3412479 2.7120695 ********************************************************************** 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 -- -0.32170 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37026 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61783 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39442 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84654 1.86832 2.00411 2.06992 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28187 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50354 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66279 3.86816 4.07555 4.38386 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990310 0.528389 -0.037406 -0.037406 0.528389 0.340042 2 C 0.528389 4.860435 0.574409 -0.031099 -0.039742 -0.054931 3 C -0.037406 0.574409 4.812595 -0.011783 -0.031099 0.006201 4 C -0.037406 -0.031099 -0.011783 4.812595 0.574409 0.006201 5 C 0.528389 -0.039742 -0.031099 0.574409 4.860435 -0.054931 6 H 0.340042 -0.054931 0.006201 0.006201 -0.054931 0.803719 7 H -0.070278 0.322495 -0.052679 0.000212 0.007307 -0.009969 8 H 0.008781 -0.043544 0.310661 0.003115 0.000827 -0.000283 9 H 0.001589 0.001128 -0.026247 -0.026247 0.001128 0.000012 10 H 0.008781 0.000827 0.003115 0.310661 -0.043544 -0.000283 11 H -0.070278 0.007307 0.000212 -0.052679 0.322495 -0.009969 12 B -0.078134 -0.017383 0.559747 0.559747 -0.017383 0.000675 7 8 9 10 11 12 1 C -0.070278 0.008781 0.001589 0.008781 -0.070278 -0.078134 2 C 0.322495 -0.043544 0.001128 0.000827 0.007307 -0.017383 3 C -0.052679 0.310661 -0.026247 0.003115 0.000212 0.559747 4 C 0.000212 0.003115 -0.026247 0.310661 -0.052679 0.559747 5 C 0.007307 0.000827 0.001128 -0.043544 0.322495 -0.017383 6 H -0.009969 -0.000283 0.000012 -0.000283 -0.009969 0.000675 7 H 0.836427 -0.016108 -0.000189 0.000018 -0.000271 0.009124 8 H -0.016108 0.840726 -0.002386 -0.000154 0.000018 -0.060627 9 H -0.000189 -0.002386 0.957647 -0.002386 -0.000189 0.320824 10 H 0.000018 -0.000154 -0.002386 0.840726 -0.016108 -0.060627 11 H -0.000271 0.000018 -0.000189 -0.016108 0.836427 0.009124 12 B 0.009124 -0.060627 0.320824 -0.060627 0.009124 3.844686 Mulliken atomic charges: 1 1 C -0.112779 2 C -0.108293 3 C -0.107727 4 C -0.107727 5 C -0.108293 6 H -0.026485 7 H -0.026091 8 H -0.041028 9 H -0.224685 10 H -0.041028 11 H -0.026091 12 B -0.069775 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139263 2 C -0.134384 3 C -0.148754 4 C -0.148754 5 C -0.134384 12 B -0.294460 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8886 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8456 Tot= 2.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9730 YY= -43.8548 ZZ= -49.9597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2895 YY= 1.4077 ZZ= -4.6972 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3865 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1654 YYYY= -364.7249 ZZZZ= -431.1257 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9374 XXZZ= -73.2481 YYZZ= -124.8738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883724958184D+02 E-N=-8.921767737230D+02 KE= 2.169336937473D+02 Symmetry A1 KE= 1.339790784695D+02 Symmetry A2 KE= 2.150425862668D+00 Symmetry B1 KE= 3.751895674132D+00 Symmetry B2 KE= 7.705229374102D+01 1|1|UNPC-CHWS-282|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AM4010|19-Nov-2012 |0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine||Boron-benzene optimisation||-1,1|C,0.,0.,-1.3672849022|C,0.,-1.2 194291786,-0.6691182505|C,0.,-1.2776951032,0.7285009336|C,0.,1.2776951 032,0.7285009336|C,0.,1.2194291786,-0.6691182505|H,0.,0.,-2.4587769675 |H,0.,-2.1419636371,-1.2625175371|H,0.,-2.2825969282,1.1680231467|H,0. ,0.,2.7593053867|H,0.,2.2825969282,1.1680231467|H,0.,2.1419636371,-1.2 625175371|B,0.,0.,1.5408399977||Version=EM64W-G09RevC.01|State=1-A1|HF =-219.020523|RMSD=3.046e-009|RMSF=4.108e-006|Dipole=0.,0.,-1.119532|Qu adrupole=2.4456507,1.0466217,-3.4922724,0.,0.,0.|PG=C02V [C2(H1B1C1H1) ,SGV(C4H4)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 15:16:42 2012.