Entering Link 1 = C:\G09W\l1.exe PID= 2152. 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 24-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 2\Boratabenzene opt.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------------------------- Boratabenzene optimisation -------------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -1.57377 -0.18033 0. C -0.17861 -0.18033 0. C 0.51893 1.02742 0. C -0.17873 2.23593 -0.0012 C -2.27115 1.02765 -0.00068 H -2.12353 -1.13264 0.00045 H 0.3709 -1.13284 0.00132 H 1.61861 1.0275 0.00063 H 0.37147 3.18808 -0.00126 H -2.12367 3.18814 -0.00263 H -3.37076 1.02783 -0.00086 B -1.57355 2.23585 -0.00168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 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(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3948 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 119.992 estimate D2E/DX2 ! ! A16 A(4,12,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0113 estimate D2E/DX2 ! ! A18 A(5,12,10) 119.984 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,12) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,4,12,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0311 estimate D2E/DX2 ! ! D21 D(1,5,12,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 179.975 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 179.9881 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 0.0007 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 -1.573770 -0.180328 0.000000 2 6 0 -0.178610 -0.180328 0.000000 3 6 0 0.518928 1.027423 0.000000 4 6 0 -0.178726 2.235932 -0.001199 5 6 0 -2.271152 1.027648 -0.000682 6 1 0 -2.123529 -1.132645 0.000450 7 1 0 0.370898 -1.132841 0.001315 8 1 0 1.618608 1.027503 0.000634 9 1 0 0.371474 3.188075 -0.001258 10 1 0 -2.123673 3.188135 -0.002631 11 1 0 -3.370756 1.027831 -0.000862 12 5 0 -1.573551 2.235854 -0.001678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 1.394829 2.416183 2.790080 2.416236 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 2.165331 7 H 2.165414 1.099655 2.165330 3.413316 3.412938 8 H 3.413229 2.165375 1.099680 2.165806 3.889760 9 H 3.889745 3.413024 2.165678 1.099680 3.413344 10 H 3.413055 3.889707 3.413506 2.165528 2.165516 11 H 2.165365 3.413128 3.889684 3.412999 1.099604 12 B 2.416183 2.789946 2.416356 1.394825 1.395138 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 B 3.413102 3.889601 3.413209 2.165606 1.099761 11 12 11 H 0.000000 12 B 2.165471 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207653 -0.664281 0.000004 2 6 0 0.001130 -1.360925 -0.000362 3 6 0 1.208551 -0.662816 0.000193 4 6 0 1.207540 0.732610 -0.000084 5 6 0 -1.208695 0.730548 0.000244 6 1 0 -2.159491 -1.214869 0.000016 7 1 0 0.001613 -2.460580 0.000226 8 1 0 2.161368 -1.211850 0.000539 9 1 0 2.159673 1.282827 0.000295 10 1 0 -0.002123 2.528781 -0.000423 11 1 0 -2.161314 1.279771 0.000353 12 5 0 -0.000993 1.429020 -0.000196 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8141014 5.6864693 2.8747887 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A 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 20 beta electrons nuclear repulsion energy 193.2964869991 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. DSYEVD returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 279372 trying DSYEV. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.915150589 A.U. after 18 cycles Convg = 0.6183D-08 -V/T = 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7748, after 0.7504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.22306 -10.19763 -10.19761 -10.16509 -10.16493 Alpha occ. eigenvalues -- -6.67038 -0.84502 -0.73992 -0.70198 -0.59216 Alpha occ. eigenvalues -- -0.54684 -0.51430 -0.42674 -0.41980 -0.41489 Alpha occ. eigenvalues -- -0.39701 -0.37235 -0.31167 -0.30175 -0.25748 Alpha occ. eigenvalues -- -0.24634 Alpha virt. eigenvalues -- -0.00826 0.01462 0.08571 0.14102 0.15148 Alpha virt. eigenvalues -- 0.16794 0.17372 0.17604 0.24609 0.27821 Alpha virt. eigenvalues -- 0.29214 0.30441 0.31974 0.40415 0.40902 Alpha virt. eigenvalues -- 0.45159 0.45973 0.52312 0.54372 0.57910 Alpha virt. eigenvalues -- 0.58994 0.59215 0.60214 0.64499 0.65778 Alpha virt. eigenvalues -- 0.69276 0.69805 0.73638 0.79701 0.80862 Alpha virt. eigenvalues -- 0.82173 0.83330 0.83947 0.87860 0.91063 Alpha virt. eigenvalues -- 0.92062 1.00828 1.06452 1.07364 1.09145 Alpha virt. eigenvalues -- 1.12277 1.16843 1.17040 1.20548 1.27959 Alpha virt. eigenvalues -- 1.33877 1.36151 1.40210 1.40967 1.41407 Alpha virt. eigenvalues -- 1.53380 1.65465 1.70410 1.86114 1.88813 Alpha virt. eigenvalues -- 1.91897 1.92678 1.93115 1.93224 1.99217 Alpha virt. eigenvalues -- 2.00124 2.02444 2.05309 2.20047 2.28869 Alpha virt. eigenvalues -- 2.30984 2.33339 2.35197 2.36644 2.39009 Alpha virt. eigenvalues -- 2.39096 2.39472 2.41065 2.45495 2.47760 Alpha virt. eigenvalues -- 2.47879 2.53401 2.56863 2.57446 2.62274 Alpha virt. eigenvalues -- 2.74615 2.77594 2.82086 2.97334 3.02854 Alpha virt. eigenvalues -- 3.06367 3.20125 3.21976 3.24779 3.33182 Alpha virt. eigenvalues -- 3.48589 3.50870 3.65165 3.97190 4.18566 Alpha virt. eigenvalues -- 4.20440 4.43607 4.47711 4.77875 Beta occ. eigenvalues -- -10.21688 -10.19934 -10.19931 -10.16144 -10.16131 Beta occ. eigenvalues -- -6.66800 -0.83668 -0.73696 -0.68521 -0.58527 Beta occ. eigenvalues -- -0.54142 -0.51082 -0.42281 -0.41524 -0.41411 Beta occ. eigenvalues -- -0.39274 -0.34655 -0.30663 -0.29955 -0.24773 Beta virt. eigenvalues -- -0.15599 0.01150 0.04030 0.08745 0.14125 Beta virt. eigenvalues -- 0.15511 0.17538 0.17850 0.19048 0.25616 Beta virt. eigenvalues -- 0.28040 0.29695 0.30619 0.32318 0.40735 Beta virt. eigenvalues -- 0.41118 0.46362 0.46891 0.52693 0.55792 Beta virt. eigenvalues -- 0.58153 0.59574 0.59890 0.60285 0.66256 Beta virt. eigenvalues -- 0.66750 0.70387 0.70561 0.74887 0.80028 Beta virt. eigenvalues -- 0.80872 0.82507 0.83550 0.84229 0.88506 Beta virt. eigenvalues -- 0.91410 0.92220 1.00856 1.06896 1.07904 Beta virt. eigenvalues -- 1.09763 1.12437 1.18712 1.18752 1.20946 Beta virt. eigenvalues -- 1.28560 1.34894 1.37578 1.40610 1.41479 Beta virt. eigenvalues -- 1.42382 1.54336 1.66726 1.70742 1.86605 Beta virt. eigenvalues -- 1.88888 1.92619 1.93750 1.93934 1.94044 Beta virt. eigenvalues -- 1.99762 2.00688 2.03988 2.05386 2.21979 Beta virt. eigenvalues -- 2.29699 2.31284 2.33975 2.35508 2.36784 Beta virt. eigenvalues -- 2.39526 2.39622 2.39640 2.41140 2.46391 Beta virt. eigenvalues -- 2.47889 2.48450 2.53601 2.57633 2.57912 Beta virt. eigenvalues -- 2.63483 2.75358 2.78027 2.82345 2.97555 Beta virt. eigenvalues -- 3.03095 3.06713 3.20208 3.21995 3.24942 Beta virt. eigenvalues -- 3.33353 3.48694 3.51120 3.65954 3.97463 Beta virt. eigenvalues -- 4.19486 4.20509 4.44237 4.48312 4.78586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.853726 0.480782 -0.053737 -0.028633 0.590196 0.362639 2 C 0.480782 4.949985 0.481240 -0.027586 -0.027589 -0.057313 3 C -0.053737 0.481240 4.853913 0.589703 -0.028670 0.005566 4 C -0.028633 -0.027586 0.589703 4.734295 -0.023601 0.000066 5 C 0.590196 -0.027589 -0.028670 -0.023601 4.734116 -0.039867 6 H 0.362639 -0.057313 0.005566 0.000066 -0.039867 0.650647 7 H -0.042214 0.370535 -0.042222 0.004331 0.004333 -0.006453 8 H 0.005562 -0.057285 0.362661 -0.039864 0.000065 -0.000141 9 H 0.000513 0.006909 -0.033463 0.360673 0.003863 0.000014 10 H 0.002291 0.001804 0.002289 -0.028221 -0.028243 -0.000246 11 H -0.033458 0.006912 0.000514 0.003860 0.360674 -0.009918 12 B -0.028687 -0.079035 -0.028721 0.508849 0.508772 0.008902 7 8 9 10 11 12 1 C -0.042214 0.005562 0.000513 0.002291 -0.033458 -0.028687 2 C 0.370535 -0.057285 0.006909 0.001804 0.006912 -0.079035 3 C -0.042222 0.362661 -0.033463 0.002289 0.000514 -0.028721 4 C 0.004331 -0.039864 0.360673 -0.028221 0.003860 0.508849 5 C 0.004333 0.000065 0.003863 -0.028243 0.360674 0.508772 6 H -0.006453 -0.000141 0.000014 -0.000246 -0.009918 0.008902 7 H 0.613184 -0.006457 -0.000165 0.000021 -0.000165 0.000656 8 H -0.006457 0.650565 -0.009905 -0.000245 0.000014 0.008894 9 H -0.000165 -0.009905 0.655168 -0.005680 -0.000191 -0.055929 10 H 0.000021 -0.000245 -0.005680 0.763807 -0.005681 0.370684 11 H -0.000165 0.000014 -0.000191 -0.005681 0.655208 -0.055911 12 B 0.000656 0.008894 -0.055929 0.370684 -0.055911 3.826807 Mulliken atomic charges: 1 1 C -0.108981 2 C -0.049360 3 C -0.109073 4 C -0.053870 5 C -0.054048 6 H 0.086105 7 H 0.104617 8 H 0.086136 9 H 0.078192 10 H -0.072581 11 H 0.078144 12 B 0.014719 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022876 2 C 0.055257 3 C -0.022937 4 C 0.024322 5 C 0.024096 12 B -0.057862 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.148248 0.018346 0.000875 -0.001339 -0.019237 0.001394 2 C 0.018346 0.475921 0.018306 -0.012642 -0.012608 -0.000111 3 C 0.000875 0.018306 -0.148950 -0.019233 -0.001324 -0.000003 4 C -0.001339 -0.012642 -0.019233 0.275206 -0.001265 -0.000055 5 C -0.019237 -0.012608 -0.001324 -0.001265 0.273512 -0.000030 6 H 0.001394 -0.000111 -0.000003 -0.000055 -0.000030 0.002508 7 H 0.000352 0.002124 0.000354 -0.000047 -0.000047 0.000145 8 H -0.000003 -0.000106 0.001394 -0.000034 -0.000055 -0.000002 9 H -0.000080 -0.000069 0.000774 0.002415 0.000143 -0.000001 10 H 0.000045 -0.000088 0.000045 -0.001050 -0.001049 0.000006 11 H 0.000773 -0.000068 -0.000080 0.000143 0.002412 0.000341 12 B -0.006331 -0.011271 -0.006339 0.057484 0.057269 0.000033 7 8 9 10 11 12 1 C 0.000352 -0.000003 -0.000080 0.000045 0.000773 -0.006331 2 C 0.002124 -0.000106 -0.000069 -0.000088 -0.000068 -0.011271 3 C 0.000354 0.001394 0.000774 0.000045 -0.000080 -0.006339 4 C -0.000047 -0.000034 0.002415 -0.001050 0.000143 0.057484 5 C -0.000047 -0.000055 0.000143 -0.001049 0.002412 0.057269 6 H 0.000145 -0.000002 -0.000001 0.000006 0.000341 0.000033 7 H -0.024527 0.000146 0.000005 0.000000 0.000005 -0.000027 8 H 0.000146 0.002535 0.000341 0.000006 -0.000001 0.000033 9 H 0.000005 0.000341 -0.018217 0.000140 0.000006 0.000375 10 H 0.000000 0.000006 0.000140 -0.020852 0.000140 0.007823 11 H 0.000005 -0.000001 0.000006 0.000140 -0.018130 0.000370 12 B -0.000027 0.000033 0.000375 0.007823 0.000370 0.189297 Mulliken atomic spin densities: 1 1 C -0.153453 2 C 0.477736 3 C -0.154181 4 C 0.299585 5 C 0.297722 6 H 0.004226 7 H -0.021517 8 H 0.004254 9 H -0.014167 10 H -0.014832 11 H -0.014089 12 B 0.288716 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 454.2001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0029 Y= -1.8758 Z= 0.0005 Tot= 1.8758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5495 YY= -35.1224 ZZ= -36.9585 XY= 0.0042 XZ= 0.0009 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3273 YY= -0.2456 ZZ= -2.0817 XY= 0.0042 XZ= 0.0009 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0118 YYY= -19.8998 ZZZ= 0.0005 XYY= 0.0103 XXY= -1.6612 XXZ= 0.0032 XZZ= 0.0009 YZZ= -0.5395 YYZ= 0.0047 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.8880 YYYY= -315.4224 ZZZZ= -38.2381 XXXY= 0.0078 XXXZ= 0.0043 YYYX= 0.0327 YYYZ= 0.0019 ZZZX= 0.0007 ZZZY= 0.0005 XXYY= -93.3301 XXZZ= -60.6434 YYZZ= -58.8551 XXYZ= 0.0003 YYXZ= 0.0018 ZZXY= 0.0022 N-N= 1.932964869991D+02 E-N=-1.333444079915D+03 KE= 3.257318261621D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02294 -25.78881 -9.20209 -8.60222 2 C(13) 0.04760 53.50705 19.09264 17.84803 3 C(13) -0.02303 -25.88987 -9.23815 -8.63593 4 C(13) 0.02064 23.20156 8.27889 7.73921 5 C(13) 0.02049 23.03039 8.21781 7.68211 6 H(1) 0.00135 6.05242 2.15965 2.01887 7 H(1) -0.00702 -31.38263 -11.19810 -10.46812 8 H(1) 0.00136 6.09222 2.17385 2.03215 9 H(1) -0.00436 -19.50109 -6.95847 -6.50486 10 H(1) -0.00314 -14.01493 -5.00087 -4.67488 11 H(1) -0.00434 -19.39375 -6.92017 -6.46906 12 B(11) 0.00569 8.16045 2.91185 2.72203 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.050642 0.057628 -0.108270 2 Atom -0.244628 -0.227420 0.472048 3 Atom 0.050906 0.057962 -0.108868 4 Atom -0.141704 -0.157055 0.298759 5 Atom -0.140775 -0.156147 0.296921 6 Atom 0.004878 0.001562 -0.006440 7 Atom -0.031936 0.034851 -0.002916 8 Atom 0.004834 0.001615 -0.006449 9 Atom 0.019842 -0.015697 -0.004145 10 Atom -0.016068 0.019328 -0.003260 11 Atom 0.019810 -0.015671 -0.004140 12 Atom -0.062671 -0.081428 0.144100 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005066 -0.000022 -0.000003 2 Atom -0.000018 -0.000052 0.000106 3 Atom 0.005086 0.000047 -0.000047 4 Atom 0.000603 -0.000159 -0.000002 5 Atom -0.000576 0.000021 -0.000146 6 Atom -0.002863 -0.000002 0.000002 7 Atom -0.000036 -0.000003 -0.000025 8 Atom 0.002884 0.000006 0.000000 9 Atom 0.016364 0.000015 0.000014 10 Atom -0.000067 0.000006 -0.000020 11 Atom -0.016231 -0.000010 0.000001 12 Atom -0.000041 0.000102 0.000115 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1083 -14.529 -5.184 -4.846 0.0001 0.0000 1.0000 1 C(13) Bbb 0.0480 6.439 2.297 2.148 0.8853 0.4649 -0.0001 Bcc 0.0603 8.090 2.887 2.699 -0.4649 0.8853 0.0000 Baa -0.2446 -32.827 -11.713 -10.950 1.0000 0.0010 0.0001 2 C(13) Bbb -0.2274 -30.518 -10.889 -10.180 -0.0010 1.0000 -0.0002 Bcc 0.4720 63.344 22.603 21.129 -0.0001 0.0002 1.0000 Baa -0.1089 -14.609 -5.213 -4.873 -0.0003 0.0003 1.0000 3 C(13) Bbb 0.0482 6.474 2.310 2.159 0.8860 -0.4637 0.0004 Bcc 0.0606 8.135 2.903 2.714 0.4637 0.8860 -0.0001 Baa -0.1571 -21.078 -7.521 -7.031 -0.0392 0.9992 0.0000 4 C(13) Bbb -0.1417 -19.012 -6.784 -6.342 0.9992 0.0392 0.0004 Bcc 0.2988 40.091 14.305 13.373 -0.0004 0.0000 1.0000 Baa -0.1562 -20.956 -7.478 -6.990 0.0374 0.9993 0.0003 5 C(13) Bbb -0.1408 -18.888 -6.740 -6.300 0.9993 -0.0374 -0.0001 Bcc 0.2969 39.844 14.217 13.291 0.0000 -0.0003 1.0000 Baa -0.0064 -3.436 -1.226 -1.146 0.0001 -0.0002 1.0000 6 H(1) Bbb -0.0001 -0.047 -0.017 -0.016 0.4994 0.8664 0.0001 Bcc 0.0065 3.483 1.243 1.162 0.8664 -0.4994 -0.0002 Baa -0.0319 -17.039 -6.080 -5.684 1.0000 0.0005 0.0001 7 H(1) Bbb -0.0029 -1.556 -0.555 -0.519 -0.0001 0.0007 1.0000 Bcc 0.0349 18.595 6.635 6.203 -0.0005 1.0000 -0.0007 Baa -0.0064 -3.441 -1.228 -1.148 -0.0006 0.0002 1.0000 8 H(1) Bbb -0.0001 -0.042 -0.015 -0.014 -0.5063 0.8624 -0.0005 Bcc 0.0065 3.482 1.243 1.162 0.8624 0.5063 0.0004 Baa -0.0221 -11.783 -4.205 -3.930 -0.3636 0.9316 -0.0004 9 H(1) Bbb -0.0041 -2.211 -0.789 -0.738 -0.0007 0.0002 1.0000 Bcc 0.0262 13.995 4.994 4.668 0.9316 0.3636 0.0006 Baa -0.0161 -8.573 -3.059 -2.860 1.0000 0.0019 -0.0004 10 H(1) Bbb -0.0033 -1.739 -0.621 -0.580 0.0004 0.0009 1.0000 Bcc 0.0193 10.312 3.680 3.440 -0.0019 1.0000 -0.0009 Baa -0.0220 -11.725 -4.184 -3.911 0.3621 0.9321 0.0002 11 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.0003 -0.0003 1.0000 Bcc 0.0261 13.933 4.972 4.648 0.9321 -0.3621 -0.0003 Baa -0.0814 -13.942 -4.975 -4.650 0.0022 1.0000 -0.0005 12 B(11) Bbb -0.0627 -10.730 -3.829 -3.579 1.0000 -0.0022 -0.0005 Bcc 0.1441 24.672 8.804 8.230 0.0005 0.0005 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041295934 -0.001125972 -0.000034390 2 6 0.010304905 -0.018166630 0.000124307 3 6 0.021607808 0.035582794 -0.000071167 4 6 0.123196533 -0.005098052 0.000080655 5 6 -0.057135975 -0.108654455 0.000051819 6 1 0.006399293 0.004547900 -0.000000889 7 1 -0.003987337 0.006955680 -0.000043763 8 1 -0.007189824 -0.003267103 -0.000003268 9 1 0.004443971 -0.009618829 -0.000000886 10 1 -0.029901411 0.051804792 -0.000062375 11 1 0.006055126 -0.008695363 0.000017548 12 5 -0.032497156 0.055735239 -0.000057591 ------------------------------------------------------------------- Cartesian Forces: Max 0.123196533 RMS 0.034279382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.118256751 RMS 0.025855341 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 --- 0.02153 0.02155 0.02155 0.02156 0.02262 Eigenvalues --- 0.02394 0.02444 0.02577 0.02684 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-7.21128144D-02 EMin= 2.15315630D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.06141367 RMS(Int)= 0.00081811 Iteration 2 RMS(Cart)= 0.00103055 RMS(Int)= 0.00006854 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.03012 0.00000 0.03823 0.03812 2.67459 R2 2.63584 -0.01401 0.00000 -0.02038 -0.02038 2.61547 R3 2.07796 -0.00714 0.00000 -0.01362 -0.01362 2.06434 R4 2.63562 0.03026 0.00000 0.03839 0.03828 2.67390 R5 2.07805 -0.00802 0.00000 -0.01530 -0.01530 2.06274 R6 2.63697 -0.01432 0.00000 -0.02087 -0.02087 2.61611 R7 2.07809 -0.00719 0.00000 -0.01372 -0.01372 2.06437 R8 2.07809 -0.00610 0.00000 -0.01165 -0.01165 2.06644 R9 2.63584 0.11826 0.00000 0.17767 0.17778 2.81361 R10 2.07795 -0.00606 0.00000 -0.01156 -0.01156 2.06639 R11 2.63643 0.11794 0.00000 0.17739 0.17749 2.81392 R12 2.07825 0.05981 0.00000 0.11420 0.11420 2.19245 A1 2.09437 0.00514 0.00000 0.00325 0.00314 2.09751 A2 2.09435 -0.00597 0.00000 -0.01305 -0.01300 2.08135 A3 2.09447 0.00083 0.00000 0.00981 0.00986 2.10433 A4 2.09455 0.02498 0.00000 0.04581 0.04560 2.14015 A5 2.09406 -0.01247 0.00000 -0.02283 -0.02272 2.07134 A6 2.09458 -0.01251 0.00000 -0.02298 -0.02288 2.07170 A7 2.09429 0.00515 0.00000 0.00328 0.00317 2.09746 A8 2.09462 -0.00597 0.00000 -0.01306 -0.01301 2.08161 A9 2.09427 0.00082 0.00000 0.00978 0.00984 2.10411 A10 2.09407 -0.00518 0.00000 -0.02534 -0.02539 2.06868 A11 2.09429 -0.00763 0.00000 -0.00990 -0.00979 2.08450 A12 2.09483 0.01281 0.00000 0.03524 0.03518 2.13001 A13 2.09453 -0.00520 0.00000 -0.02541 -0.02546 2.06907 A14 2.09440 -0.00766 0.00000 -0.00999 -0.00988 2.08451 A15 2.09426 0.01286 0.00000 0.03540 0.03535 2.12960 A16 2.09448 -0.01999 0.00000 -0.03246 -0.03223 2.06224 A17 2.09459 0.00997 0.00000 0.01615 0.01604 2.11063 A18 2.09411 0.01002 0.00000 0.01631 0.01619 2.11031 D1 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 D2 3.14078 0.00001 0.00000 0.00015 0.00015 3.14093 D3 -3.14112 -0.00001 0.00000 -0.00013 -0.00013 -3.14125 D4 -0.00091 0.00002 0.00000 0.00017 0.00017 -0.00073 D5 3.14140 0.00001 0.00000 0.00008 0.00007 3.14148 D6 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D7 -0.00010 0.00001 0.00000 0.00005 0.00005 -0.00004 D8 -3.14124 0.00000 0.00000 -0.00003 -0.00003 -3.14127 D9 -0.00099 0.00002 0.00000 0.00021 0.00022 -0.00078 D10 3.14093 0.00001 0.00000 0.00013 0.00013 3.14106 D11 -3.14120 -0.00002 0.00000 -0.00009 -0.00009 -3.14129 D12 0.00072 -0.00003 0.00000 -0.00017 -0.00017 0.00054 D13 -3.14153 -0.00001 0.00000 -0.00005 -0.00005 -3.14158 D14 0.00060 -0.00003 0.00000 -0.00016 -0.00016 0.00044 D15 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00024 D16 -3.14132 -0.00002 0.00000 -0.00008 -0.00008 -3.14140 D17 0.00023 -0.00001 0.00000 -0.00003 -0.00003 0.00020 D18 -3.14158 0.00001 0.00000 0.00008 0.00008 -3.14150 D19 -3.14083 -0.00002 0.00000 -0.00012 -0.00011 -3.14094 D20 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D21 -0.00066 0.00002 0.00000 0.00011 0.00010 -0.00055 D22 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D23 3.14138 0.00001 0.00000 0.00004 0.00004 3.14143 D24 0.00001 -0.00001 0.00000 -0.00007 -0.00007 -0.00005 Item Value Threshold Converged? Maximum Force 0.118257 0.000450 NO RMS Force 0.025855 0.000300 NO Maximum Displacement 0.209337 0.001800 NO RMS Displacement 0.061053 0.001200 NO Predicted change in Energy=-3.756862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602310 -0.197528 0.000018 2 6 0 -0.187345 -0.165235 0.000107 3 6 0 0.548054 1.043617 -0.000015 4 6 0 -0.112734 2.260118 -0.001157 5 6 0 -2.325180 0.982743 -0.000690 6 1 0 -2.114236 -1.162553 0.000446 7 1 0 0.358205 -1.110683 0.001308 8 1 0 1.639775 1.004605 0.000571 9 1 0 0.482250 3.177597 -0.001231 10 1 0 -2.181672 3.288768 -0.002730 11 1 0 -3.417231 0.926721 -0.000852 12 5 0 -1.601440 2.284091 -0.001686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415333 0.000000 3 C 2.482843 1.414968 0.000000 4 C 2.873824 2.426501 1.384383 0.000000 5 C 1.384045 2.426559 2.873879 2.554722 0.000000 6 H 1.092402 2.169689 3.457596 3.964932 2.155643 7 H 2.162747 1.091557 2.162649 3.403540 3.403379 8 H 3.457780 2.169538 1.092418 2.155830 3.965015 9 H 3.966971 3.409235 2.134995 1.093514 3.563571 10 H 3.534109 3.988419 3.534419 2.310548 2.310487 11 H 2.134918 3.409477 3.967008 3.563376 1.093488 12 B 2.481620 2.828227 2.481755 1.488900 1.489062 6 7 8 9 10 6 H 0.000000 7 H 2.472985 0.000000 8 H 4.334647 2.473229 0.000000 9 H 5.057533 4.290074 2.462064 0.000000 10 H 4.451833 5.079977 4.452064 2.666241 0.000000 11 H 2.462289 4.290098 5.057606 4.502487 2.665685 12 B 3.484583 3.919785 3.484619 2.267182 1.160192 11 12 11 H 0.000000 12 B 2.267058 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241162 -0.669061 -0.000010 2 6 0 0.000701 -1.347990 -0.000286 3 6 0 1.241680 -0.668206 0.000148 4 6 0 1.277017 0.715726 -0.000054 5 6 0 -1.277704 0.714501 0.000218 6 1 0 -2.166741 -1.249273 -0.000045 7 1 0 0.000954 -2.439547 0.000175 8 1 0 2.167906 -1.247414 0.000412 9 1 0 2.250792 1.213255 0.000284 10 1 0 -0.001322 2.640429 -0.000420 11 1 0 -2.251695 1.211549 0.000318 12 5 0 -0.000616 1.480237 -0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7406882 5.2736882 2.7486441 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A 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 20 beta electrons nuclear repulsion energy 189.5715936521 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.950710567 A.U. after 16 cycles Convg = 0.4946D-08 -V/T = 2.0089 = 0.0000 = 0.0000 = 0.5000 = 0.7755 S= 0.5127 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7755, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012079734 0.003230851 -0.000025546 2 6 0.003912541 -0.007054693 0.000090616 3 6 0.003237555 0.012354507 -0.000050716 4 6 0.038246530 -0.004347403 0.000043066 5 6 -0.015386131 -0.035022207 -0.000001430 6 1 0.003725310 0.001097145 0.000002700 7 1 -0.001201069 0.002108453 -0.000029618 8 1 -0.002827564 -0.002685523 -0.000000089 9 1 0.000760821 -0.003877029 -0.000005939 10 1 -0.009699747 0.016822141 -0.000021175 11 1 0.002960582 -0.002630474 0.000009273 12 5 -0.011649095 0.020004232 -0.000011142 ------------------------------------------------------------------- Cartesian Forces: Max 0.038246530 RMS 0.010941717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036135926 RMS 0.007961236 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= -3.56D-02 DEPred=-3.76D-02 R= 9.47D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.47D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02261 Eigenvalues --- 0.02405 0.02453 0.02570 0.02684 0.15932 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16114 Eigenvalues --- 0.21935 0.22000 0.22104 0.33653 0.33717 Eigenvalues --- 0.33720 0.33722 0.33725 0.33972 0.41519 Eigenvalues --- 0.42410 0.46369 0.46464 0.46470 0.48648 RFO step: Lambda=-9.08402594D-04 EMin= 2.15308651D-02 Quartic linear search produced a step of 0.61922. Iteration 1 RMS(Cart)= 0.04312307 RMS(Int)= 0.00068756 Iteration 2 RMS(Cart)= 0.00089332 RMS(Int)= 0.00013400 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67459 0.00605 0.02361 -0.01266 0.01073 2.68533 R2 2.61547 -0.00513 -0.01262 -0.00280 -0.01543 2.60003 R3 2.06434 -0.00271 -0.00844 -0.00317 -0.01161 2.05273 R4 2.67390 0.00620 0.02370 -0.01232 0.01118 2.68508 R5 2.06274 -0.00243 -0.00948 -0.00058 -0.01006 2.05269 R6 2.61611 -0.00531 -0.01292 -0.00310 -0.01603 2.60007 R7 2.06437 -0.00273 -0.00850 -0.00317 -0.01167 2.05270 R8 2.06644 -0.00284 -0.00722 -0.00519 -0.01241 2.05404 R9 2.81361 0.03614 0.11008 -0.00001 0.11028 2.92389 R10 2.06639 -0.00282 -0.00716 -0.00517 -0.01233 2.05406 R11 2.81392 0.03604 0.10991 0.00004 0.11015 2.92407 R12 2.19245 0.01942 0.07071 0.01065 0.08136 2.27381 A1 2.09751 0.00324 0.00195 0.00975 0.01148 2.10899 A2 2.08135 -0.00449 -0.00805 -0.02624 -0.03418 2.04717 A3 2.10433 0.00124 0.00610 0.01649 0.02270 2.12703 A4 2.14015 0.00541 0.02824 -0.01549 0.01234 2.15249 A5 2.07134 -0.00269 -0.01407 0.00783 -0.00603 2.06531 A6 2.07170 -0.00272 -0.01417 0.00765 -0.00631 2.06539 A7 2.09746 0.00326 0.00196 0.00981 0.01156 2.10902 A8 2.08161 -0.00450 -0.00805 -0.02635 -0.03430 2.04731 A9 2.10411 0.00125 0.00609 0.01654 0.02274 2.12685 A10 2.06868 -0.00217 -0.01572 -0.01315 -0.02897 2.03971 A11 2.08450 -0.00133 -0.00606 0.00880 0.00293 2.08743 A12 2.13001 0.00351 0.02179 0.00435 0.02604 2.15605 A13 2.06907 -0.00220 -0.01577 -0.01339 -0.02926 2.03981 A14 2.08451 -0.00135 -0.00612 0.00880 0.00288 2.08739 A15 2.12960 0.00354 0.02189 0.00460 0.02638 2.15598 A16 2.06224 -0.00923 -0.01996 -0.02167 -0.04119 2.02106 A17 2.11063 0.00460 0.00993 0.01074 0.02045 2.13108 A18 2.11031 0.00463 0.01003 0.01093 0.02074 2.13105 D1 0.00041 -0.00001 -0.00009 -0.00090 -0.00099 -0.00058 D2 3.14093 0.00001 0.00009 0.00099 0.00109 -3.14117 D3 -3.14125 -0.00001 -0.00008 -0.00076 -0.00085 3.14108 D4 -0.00073 0.00002 0.00011 0.00112 0.00123 0.00050 D5 3.14148 0.00001 0.00005 0.00037 0.00039 -3.14131 D6 0.00026 0.00000 0.00000 -0.00011 -0.00012 0.00014 D7 -0.00004 0.00000 0.00003 0.00023 0.00025 0.00021 D8 -3.14127 0.00000 -0.00002 -0.00024 -0.00026 -3.14153 D9 -0.00078 0.00002 0.00013 0.00141 0.00155 0.00077 D10 3.14106 0.00001 0.00008 0.00088 0.00098 -3.14114 D11 -3.14129 -0.00001 -0.00005 -0.00048 -0.00053 3.14136 D12 0.00054 -0.00002 -0.00011 -0.00100 -0.00110 -0.00055 D13 -3.14158 0.00000 -0.00003 -0.00030 -0.00034 3.14126 D14 0.00044 -0.00001 -0.00010 -0.00086 -0.00094 -0.00051 D15 -0.00024 0.00000 0.00002 0.00022 0.00024 0.00000 D16 -3.14140 -0.00001 -0.00005 -0.00034 -0.00036 3.14142 D17 0.00020 0.00000 -0.00002 -0.00010 -0.00011 0.00009 D18 -3.14150 0.00001 0.00005 0.00037 0.00041 -3.14109 D19 -3.14094 -0.00001 -0.00007 -0.00067 -0.00074 3.14150 D20 0.00053 0.00000 0.00000 -0.00021 -0.00022 0.00032 D21 -0.00055 0.00001 0.00006 0.00059 0.00064 0.00009 D22 3.14115 0.00000 0.00000 0.00013 0.00012 3.14128 D23 3.14143 0.00000 0.00002 0.00010 0.00011 3.14153 D24 -0.00005 -0.00001 -0.00004 -0.00036 -0.00041 -0.00047 Item Value Threshold Converged? Maximum Force 0.036136 0.000450 NO RMS Force 0.007961 0.000300 NO Maximum Displacement 0.155598 0.001800 NO RMS Displacement 0.042864 0.001200 NO Predicted change in Energy=-3.463294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612262 -0.198845 0.000095 2 6 0 -0.191847 -0.157625 0.000825 3 6 0 0.554071 1.051720 -0.000123 4 6 0 -0.081160 2.272204 -0.000926 5 6 0 -2.351492 0.961577 -0.000928 6 1 0 -2.082162 -1.178209 0.000445 7 1 0 0.351197 -1.098375 0.001217 8 1 0 1.637162 0.969065 0.000127 9 1 0 0.552158 3.155587 -0.001305 10 1 0 -2.228940 3.371107 -0.002691 11 1 0 -3.433219 0.855020 -0.001172 12 5 0 -1.627371 2.329033 -0.001475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421013 0.000000 3 C 2.501382 1.420883 0.000000 4 C 2.906950 2.432349 1.375900 0.000000 5 C 1.375879 2.432423 2.906961 2.621479 0.000000 6 H 1.086259 2.148227 3.452869 3.988654 2.156670 7 H 2.159705 1.086235 2.159645 3.398196 3.398225 8 H 3.452937 2.148187 1.086241 2.156572 3.988662 9 H 3.992109 3.395721 2.103869 1.086949 3.639349 10 H 3.622825 4.074519 3.622804 2.412582 2.412645 11 H 2.103929 3.395871 3.992139 3.639328 1.086962 12 B 2.527924 2.871272 2.527888 1.547255 1.547349 6 7 8 9 10 6 H 0.000000 7 H 2.434668 0.000000 8 H 4.294666 2.434752 0.000000 9 H 5.071630 4.258707 2.440925 0.000000 10 H 4.551684 5.160755 4.551545 2.789436 0.000000 11 H 2.441183 4.258821 5.071664 4.601721 2.789442 12 B 3.536606 3.957507 3.536480 2.330995 1.203248 11 12 11 H 0.000000 12 B 2.331052 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250686 -0.670568 -0.000042 2 6 0 0.000100 -1.344966 0.000242 3 6 0 1.250696 -0.670489 -0.000149 4 6 0 1.310689 0.704102 0.000072 5 6 0 -1.310790 0.703997 -0.000045 6 1 0 -2.147258 -1.283853 -0.000187 7 1 0 0.000113 -2.431201 -0.000174 8 1 0 2.147409 -1.283535 -0.000316 9 1 0 2.300809 1.152565 0.000070 10 1 0 -0.000073 2.729553 -0.000244 11 1 0 -2.300912 1.152490 0.000000 12 5 0 -0.000028 1.526306 0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6481453 5.1183119 2.6850959 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A 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 20 beta electrons nuclear repulsion energy 187.8197507176 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7754 S= 0.5126 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.955986922 A.U. after 14 cycles Convg = 0.8571D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7754 S= 0.5126 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7754, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003637542 0.001780047 0.000025385 2 6 -0.000069200 0.000001061 -0.000093084 3 6 -0.003329418 -0.002199261 0.000049144 4 6 0.002449357 -0.000733347 -0.000003809 5 6 -0.000576811 -0.002457466 0.000020341 6 1 -0.001385218 -0.001072317 0.000005268 7 1 0.000569415 -0.000982229 0.000024963 8 1 0.001632834 0.000648004 0.000000369 9 1 -0.000351800 0.002117869 -0.000007004 10 1 0.001786380 -0.003095007 0.000013406 11 1 -0.001647168 0.001356881 -0.000012514 12 5 -0.002715913 0.004635767 -0.000022464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004635767 RMS 0.001695529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003573557 RMS 0.000916608 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= -5.28D-03 DEPred=-3.46D-03 R= 1.52D+00 SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1365D-01 Trust test= 1.52D+00 RLast= 2.05D-01 DXMaxT set to 6.14D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02260 Eigenvalues --- 0.02415 0.02463 0.02562 0.02684 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.21816 0.22000 0.22071 0.31235 0.33718 Eigenvalues --- 0.33721 0.33724 0.33730 0.33978 0.35925 Eigenvalues --- 0.42497 0.45012 0.46443 0.46467 0.46535 RFO step: Lambda=-1.59534097D-04 EMin= 2.15294824D-02 Quartic linear search produced a step of -0.03931. Iteration 1 RMS(Cart)= 0.00441615 RMS(Int)= 0.00001780 Iteration 2 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68533 -0.00021 -0.00042 -0.00004 -0.00046 2.68487 R2 2.60003 0.00113 0.00061 0.00174 0.00235 2.60238 R3 2.05273 0.00157 0.00046 0.00406 0.00452 2.05725 R4 2.68508 -0.00014 -0.00044 0.00011 -0.00032 2.68476 R5 2.05269 0.00114 0.00040 0.00288 0.00327 2.05596 R6 2.60007 0.00114 0.00063 0.00175 0.00239 2.60246 R7 2.05270 0.00158 0.00046 0.00410 0.00456 2.05726 R8 2.05404 0.00152 0.00049 0.00390 0.00439 2.05843 R9 2.92389 0.00110 -0.00433 0.00659 0.00225 2.92614 R10 2.05406 0.00151 0.00048 0.00388 0.00436 2.05842 R11 2.92407 0.00106 -0.00433 0.00650 0.00217 2.92623 R12 2.27381 -0.00357 -0.00320 -0.00731 -0.01051 2.26330 A1 2.10899 0.00098 -0.00045 0.00439 0.00395 2.11294 A2 2.04717 0.00032 0.00134 0.00186 0.00320 2.05036 A3 2.12703 -0.00129 -0.00089 -0.00625 -0.00714 2.11988 A4 2.15249 -0.00085 -0.00048 -0.00369 -0.00416 2.14833 A5 2.06531 0.00043 0.00024 0.00186 0.00209 2.06740 A6 2.06539 0.00042 0.00025 0.00183 0.00207 2.06746 A7 2.10902 0.00097 -0.00045 0.00436 0.00392 2.11294 A8 2.04731 0.00031 0.00135 0.00178 0.00312 2.05043 A9 2.12685 -0.00127 -0.00089 -0.00614 -0.00704 2.11982 A10 2.03971 0.00180 0.00114 0.00951 0.01065 2.05036 A11 2.08743 -0.00047 -0.00012 -0.00177 -0.00189 2.08553 A12 2.15605 -0.00133 -0.00102 -0.00774 -0.00876 2.14730 A13 2.03981 0.00178 0.00115 0.00944 0.01059 2.05040 A14 2.08739 -0.00046 -0.00011 -0.00175 -0.00187 2.08552 A15 2.15598 -0.00132 -0.00104 -0.00769 -0.00872 2.14726 A16 2.02106 -0.00017 0.00162 -0.00155 0.00006 2.02112 A17 2.13108 0.00009 -0.00080 0.00077 -0.00003 2.13106 A18 2.13105 0.00009 -0.00082 0.00078 -0.00003 2.13102 D1 -0.00058 0.00002 0.00004 0.00073 0.00077 0.00019 D2 -3.14117 -0.00001 -0.00004 -0.00050 -0.00054 3.14148 D3 3.14108 0.00001 0.00003 0.00066 0.00069 -3.14141 D4 0.00050 -0.00001 -0.00005 -0.00057 -0.00062 -0.00012 D5 -3.14131 -0.00001 -0.00002 -0.00034 -0.00036 3.14151 D6 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00002 D7 0.00021 -0.00001 -0.00001 -0.00027 -0.00028 -0.00007 D8 -3.14153 0.00000 0.00001 -0.00005 -0.00004 -3.14156 D9 0.00077 -0.00002 -0.00006 -0.00092 -0.00098 -0.00020 D10 -3.14114 -0.00001 -0.00004 -0.00056 -0.00060 3.14144 D11 3.14136 0.00001 0.00002 0.00031 0.00033 -3.14149 D12 -0.00055 0.00001 0.00004 0.00066 0.00071 0.00016 D13 3.14126 0.00001 0.00001 0.00041 0.00042 -3.14150 D14 -0.00051 0.00001 0.00004 0.00047 0.00050 0.00000 D15 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00003 D16 3.14142 0.00000 0.00001 0.00010 0.00011 3.14154 D17 0.00009 0.00000 0.00000 0.00009 0.00010 0.00019 D18 -3.14109 -0.00001 -0.00002 -0.00021 -0.00023 -3.14132 D19 3.14150 0.00000 0.00003 0.00015 0.00018 -3.14150 D20 0.00032 0.00000 0.00001 -0.00015 -0.00014 0.00017 D21 0.00009 -0.00001 -0.00003 -0.00027 -0.00029 -0.00020 D22 3.14128 0.00000 0.00000 0.00004 0.00004 3.14131 D23 3.14153 0.00000 0.00000 -0.00003 -0.00004 3.14149 D24 -0.00047 0.00001 0.00002 0.00027 0.00029 -0.00018 Item Value Threshold Converged? Maximum Force 0.003574 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.015427 0.001800 NO RMS Displacement 0.004417 0.001200 NO Predicted change in Energy=-8.626822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609967 -0.199608 0.000076 2 6 0 -0.189710 -0.161368 0.000364 3 6 0 0.553618 1.049370 -0.000030 4 6 0 -0.079935 2.272147 -0.000966 5 6 0 -2.352014 0.960492 -0.000843 6 1 0 -2.086089 -1.178621 0.000600 7 1 0 0.354198 -1.103620 0.001204 8 1 0 1.639530 0.972167 0.000384 9 1 0 0.546920 3.162970 -0.001313 10 1 0 -2.226147 3.366198 -0.002693 11 1 0 -3.436929 0.863183 -0.001094 12 5 0 -1.627338 2.328951 -0.001600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420771 0.000000 3 C 2.498208 1.420712 0.000000 4 C 2.906986 2.435990 1.377162 0.000000 5 C 1.377122 2.436007 2.906991 2.623506 0.000000 6 H 1.088650 2.151989 3.454272 3.991548 2.155580 7 H 2.162217 1.087968 2.162205 3.403568 3.403549 8 H 3.454314 2.151981 1.088653 2.155576 3.991561 9 H 3.994883 3.404974 2.113611 1.089272 3.640705 10 H 3.618654 4.073181 3.618673 2.408978 2.408997 11 H 2.113603 3.405016 3.994888 3.640685 1.089270 12 B 2.528619 2.875494 2.528616 1.548445 1.548495 6 7 8 9 10 6 H 0.000000 7 H 2.441439 0.000000 8 H 4.301874 2.441510 0.000000 9 H 5.077613 4.270940 2.448145 0.000000 10 H 4.546978 5.161149 4.546961 2.780505 0.000000 11 H 2.448211 4.270944 5.077629 4.600008 2.780481 12 B 3.537445 3.963462 3.537413 2.328731 1.197687 11 12 11 H 0.000000 12 B 2.328754 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249103 -0.671204 0.000019 2 6 0 0.000038 -1.348137 -0.000110 3 6 0 1.249105 -0.671193 0.000028 4 6 0 1.311734 0.704544 0.000059 5 6 0 -1.311771 0.704492 0.000061 6 1 0 -2.150905 -1.281050 0.000074 7 1 0 0.000018 -2.436105 -0.000032 8 1 0 2.150969 -1.280952 0.000056 9 1 0 2.299990 1.162653 0.000079 10 1 0 -0.000041 2.725044 -0.000313 11 1 0 -2.300018 1.162616 0.000085 12 5 0 -0.000006 1.527357 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6350260 5.1187341 2.6822432 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A 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 20 beta electrons nuclear repulsion energy 187.7044745187 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7755 S= 0.5126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -218.956088794 A.U. after 11 cycles Convg = 0.6470D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520007 0.000439899 -0.000005699 2 6 -0.000113767 0.000148661 0.000025625 3 6 -0.000633474 -0.000187520 -0.000009303 4 6 0.001528370 -0.000576316 -0.000002917 5 6 -0.000265219 -0.001575469 -0.000004032 6 1 -0.000174500 0.000026695 -0.000002078 7 1 -0.000089441 0.000160234 -0.000006910 8 1 0.000062078 0.000159230 -0.000000473 9 1 -0.000355772 0.000060727 0.000002364 10 1 0.000533440 -0.000922076 0.000003021 11 1 0.000124329 0.000335789 0.000002553 12 5 -0.001136052 0.001930146 -0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930146 RMS 0.000593019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001065263 RMS 0.000256099 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= -1.02D-04 DEPred=-8.63D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.0320D+00 8.4286D-02 Trust test= 1.18D+00 RLast= 2.81D-02 DXMaxT set to 6.14D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02259 Eigenvalues --- 0.02412 0.02459 0.02562 0.02684 0.13391 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16047 Eigenvalues --- 0.21648 0.22000 0.22268 0.30482 0.31941 Eigenvalues --- 0.33721 0.33721 0.33730 0.33823 0.36216 Eigenvalues --- 0.42492 0.45072 0.46455 0.46468 0.48862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.23097919D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19590 -0.19590 Iteration 1 RMS(Cart)= 0.00085116 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68487 -0.00030 -0.00009 -0.00081 -0.00090 2.68397 R2 2.60238 -0.00041 0.00046 -0.00145 -0.00099 2.60139 R3 2.05725 0.00005 0.00089 -0.00048 0.00041 2.05766 R4 2.68476 -0.00028 -0.00006 -0.00076 -0.00083 2.68393 R5 2.05596 -0.00018 0.00064 -0.00115 -0.00051 2.05546 R6 2.60246 -0.00043 0.00047 -0.00151 -0.00104 2.60142 R7 2.05726 0.00005 0.00089 -0.00049 0.00040 2.05766 R8 2.05843 -0.00016 0.00086 -0.00121 -0.00035 2.05808 R9 2.92614 0.00071 0.00044 0.00212 0.00256 2.92869 R10 2.05842 -0.00015 0.00085 -0.00120 -0.00034 2.05808 R11 2.92623 0.00069 0.00042 0.00207 0.00250 2.92873 R12 2.26330 -0.00107 -0.00206 -0.00207 -0.00412 2.25918 A1 2.11294 0.00015 0.00077 0.00002 0.00079 2.11373 A2 2.05036 0.00010 0.00063 0.00051 0.00114 2.05150 A3 2.11988 -0.00025 -0.00140 -0.00053 -0.00193 2.11796 A4 2.14833 0.00012 -0.00081 0.00076 -0.00006 2.14827 A5 2.06740 -0.00006 0.00041 -0.00036 0.00005 2.06745 A6 2.06746 -0.00007 0.00041 -0.00040 0.00001 2.06747 A7 2.11294 0.00015 0.00077 0.00002 0.00079 2.11373 A8 2.05043 0.00009 0.00061 0.00048 0.00109 2.05152 A9 2.11982 -0.00024 -0.00138 -0.00050 -0.00188 2.11794 A10 2.05036 0.00036 0.00209 0.00099 0.00307 2.05343 A11 2.08553 -0.00005 -0.00037 0.00026 -0.00011 2.08542 A12 2.14730 -0.00031 -0.00172 -0.00125 -0.00296 2.14433 A13 2.05040 0.00036 0.00207 0.00098 0.00305 2.05345 A14 2.08552 -0.00005 -0.00037 0.00026 -0.00011 2.08541 A15 2.14726 -0.00031 -0.00171 -0.00123 -0.00294 2.14432 A16 2.02112 -0.00032 0.00001 -0.00131 -0.00130 2.01982 A17 2.13106 0.00016 0.00000 0.00065 0.00064 2.13170 A18 2.13102 0.00016 -0.00001 0.00066 0.00066 2.13167 D1 0.00019 0.00000 0.00015 -0.00036 -0.00021 -0.00002 D2 3.14148 0.00000 -0.00011 0.00021 0.00011 3.14159 D3 -3.14141 0.00000 0.00014 -0.00032 -0.00018 -3.14159 D4 -0.00012 0.00000 -0.00012 0.00026 0.00014 0.00002 D5 3.14151 0.00000 -0.00007 0.00021 0.00013 -3.14154 D6 0.00002 0.00000 -0.00002 0.00008 0.00006 0.00008 D7 -0.00007 0.00000 -0.00005 0.00016 0.00011 0.00004 D8 -3.14156 0.00000 -0.00001 0.00004 0.00003 -3.14154 D9 -0.00020 0.00000 -0.00019 0.00040 0.00021 0.00001 D10 3.14144 0.00000 -0.00012 0.00026 0.00014 3.14159 D11 -3.14149 0.00000 0.00007 -0.00018 -0.00011 3.14158 D12 0.00016 0.00000 0.00014 -0.00031 -0.00018 -0.00002 D13 -3.14150 0.00000 0.00008 -0.00023 -0.00015 3.14154 D14 0.00000 0.00000 0.00010 -0.00016 -0.00006 -0.00006 D15 0.00003 0.00000 0.00001 -0.00009 -0.00008 -0.00004 D16 3.14154 0.00000 0.00002 -0.00001 0.00001 3.14155 D17 0.00019 0.00000 0.00002 -0.00010 -0.00008 0.00011 D18 -3.14132 0.00000 -0.00005 -0.00005 -0.00010 -3.14142 D19 -3.14150 0.00000 0.00004 -0.00002 0.00001 -3.14148 D20 0.00017 0.00000 -0.00003 0.00003 0.00000 0.00017 D21 -0.00020 0.00000 -0.00006 0.00014 0.00008 -0.00012 D22 3.14131 0.00000 0.00001 0.00009 0.00010 3.14141 D23 3.14149 0.00000 -0.00001 0.00001 0.00000 3.14149 D24 -0.00018 0.00000 0.00006 -0.00004 0.00002 -0.00016 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.002631 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-7.787499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609412 -0.199709 0.000068 2 6 0 -0.189632 -0.161525 0.000488 3 6 0 0.553433 1.048860 -0.000048 4 6 0 -0.078939 2.271629 -0.001014 5 6 0 -2.352059 0.959385 -0.000880 6 1 0 -2.086771 -1.178360 0.000542 7 1 0 0.354162 -1.103534 0.001241 8 1 0 1.639643 0.972859 0.000345 9 1 0 0.545748 3.163751 -0.001330 10 1 0 -2.225368 3.364844 -0.002616 11 1 0 -3.437013 0.864576 -0.001105 12 5 0 -1.627656 2.329484 -0.001602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420294 0.000000 3 C 2.497363 1.420274 0.000000 4 C 2.906864 2.435671 1.376611 0.000000 5 C 1.376598 2.435679 2.906869 2.624702 0.000000 6 H 1.088866 2.152461 3.454155 3.991718 2.154142 7 H 2.161602 1.087701 2.161599 3.402838 3.402832 8 H 3.454168 2.152458 1.088866 2.154142 3.991725 9 H 3.994694 3.405620 2.114905 1.089089 3.640950 10 H 3.617381 4.071795 3.617392 2.408792 2.408795 11 H 2.114906 3.405638 3.994699 3.640943 1.089089 12 B 2.529259 2.876290 2.529259 1.549798 1.549817 6 7 8 9 10 6 H 0.000000 7 H 2.442080 0.000000 8 H 4.302779 2.442104 0.000000 9 H 5.077803 4.271584 2.448799 0.000000 10 H 4.545319 5.159495 4.545318 2.778403 0.000000 11 H 2.448824 4.271588 5.077811 4.598760 2.778386 12 B 3.537762 3.963991 3.537751 2.328022 1.195505 11 12 11 H 0.000000 12 B 2.328031 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248675 -0.671289 -0.000006 2 6 0 0.000023 -1.348035 -0.000014 3 6 0 1.248688 -0.671267 -0.000002 4 6 0 1.312339 0.703872 0.000026 5 6 0 -1.312364 0.703836 0.000033 6 1 0 -2.151369 -1.280201 -0.000016 7 1 0 0.000024 -2.435736 -0.000045 8 1 0 2.151410 -1.280136 -0.000004 9 1 0 2.299366 1.164189 0.000089 10 1 0 -0.000038 2.723760 -0.000184 11 1 0 -2.299394 1.164146 0.000092 12 5 0 -0.000013 1.528255 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349546 5.1181903 2.6820777 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A 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 20 beta electrons nuclear repulsion energy 187.7100107980 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -218.956097200 A.U. after 10 cycles Convg = 0.3935D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040722 -0.000122261 0.000002159 2 6 -0.000044107 0.000059931 -0.000004498 3 6 0.000127642 -0.000012448 0.000001432 4 6 0.000137834 -0.000051365 0.000001272 5 6 -0.000022886 -0.000132091 -0.000000032 6 1 0.000051269 0.000043289 0.000000775 7 1 -0.000005100 0.000010669 0.000000843 8 1 -0.000063390 -0.000024264 0.000000743 9 1 -0.000034099 -0.000028978 -0.000002240 10 1 0.000050528 -0.000086055 0.000001690 11 1 0.000042169 0.000013773 -0.000001921 12 5 -0.000199139 0.000329800 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329800 RMS 0.000083307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152254 RMS 0.000042699 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= -8.41D-06 DEPred=-7.79D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 9.18D-03 DXNew= 1.0320D+00 2.7529D-02 Trust test= 1.08D+00 RLast= 9.18D-03 DXMaxT set to 6.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02259 Eigenvalues --- 0.02411 0.02458 0.02562 0.02684 0.13336 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16123 Eigenvalues --- 0.21302 0.22000 0.22731 0.29195 0.31412 Eigenvalues --- 0.33721 0.33721 0.33736 0.33845 0.35864 Eigenvalues --- 0.42492 0.45159 0.46455 0.46468 0.49236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.93515309D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13453 -0.15884 0.02430 Iteration 1 RMS(Cart)= 0.00017221 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68397 -0.00003 -0.00011 0.00000 -0.00011 2.68386 R2 2.60139 0.00003 -0.00019 0.00025 0.00006 2.60145 R3 2.05766 -0.00006 -0.00006 -0.00011 -0.00017 2.05749 R4 2.68393 -0.00002 -0.00010 0.00002 -0.00008 2.68385 R5 2.05546 -0.00001 -0.00015 0.00012 -0.00003 2.05543 R6 2.60142 0.00002 -0.00020 0.00024 0.00004 2.60146 R7 2.05766 -0.00006 -0.00006 -0.00011 -0.00017 2.05749 R8 2.05808 -0.00004 -0.00015 0.00003 -0.00012 2.05796 R9 2.92869 0.00015 0.00029 0.00029 0.00058 2.92927 R10 2.05808 -0.00004 -0.00015 0.00003 -0.00012 2.05796 R11 2.92873 0.00014 0.00028 0.00028 0.00056 2.92929 R12 2.25918 -0.00010 -0.00030 -0.00012 -0.00042 2.25876 A1 2.11373 -0.00002 0.00001 -0.00009 -0.00008 2.11365 A2 2.05150 -0.00002 0.00008 -0.00019 -0.00012 2.05139 A3 2.11796 0.00004 -0.00009 0.00028 0.00020 2.11815 A4 2.14827 0.00006 0.00009 0.00011 0.00020 2.14847 A5 2.06745 -0.00003 -0.00004 -0.00005 -0.00009 2.06736 A6 2.06747 -0.00003 -0.00005 -0.00006 -0.00011 2.06736 A7 2.11373 -0.00002 0.00001 -0.00009 -0.00008 2.11365 A8 2.05152 -0.00002 0.00007 -0.00020 -0.00013 2.05139 A9 2.11794 0.00004 -0.00008 0.00029 0.00021 2.11814 A10 2.05343 -0.00001 0.00015 -0.00007 0.00008 2.05351 A11 2.08542 0.00004 0.00003 0.00020 0.00023 2.08565 A12 2.14433 -0.00003 -0.00019 -0.00012 -0.00031 2.14403 A13 2.05345 -0.00001 0.00015 -0.00009 0.00007 2.05352 A14 2.08541 0.00004 0.00003 0.00020 0.00023 2.08564 A15 2.14432 -0.00003 -0.00018 -0.00012 -0.00030 2.14402 A16 2.01982 -0.00010 -0.00018 -0.00032 -0.00050 2.01932 A17 2.13170 0.00005 0.00009 0.00016 0.00024 2.13194 A18 2.13167 0.00005 0.00009 0.00017 0.00025 2.13193 D1 -0.00002 0.00000 -0.00005 0.00009 0.00005 0.00003 D2 3.14159 0.00000 0.00003 -0.00004 -0.00001 3.14158 D3 -3.14159 0.00000 -0.00004 0.00008 0.00003 -3.14156 D4 0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00001 D5 -3.14154 0.00000 0.00003 -0.00008 -0.00005 -3.14159 D6 0.00008 0.00000 0.00001 -0.00005 -0.00004 0.00003 D7 0.00004 0.00000 0.00002 -0.00006 -0.00004 0.00000 D8 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D9 0.00001 0.00000 0.00005 -0.00009 -0.00004 -0.00003 D10 3.14159 0.00000 0.00003 -0.00007 -0.00003 3.14155 D11 3.14158 0.00000 -0.00002 0.00005 0.00002 -3.14158 D12 -0.00002 0.00000 -0.00004 0.00007 0.00003 0.00001 D13 3.14154 0.00000 -0.00003 0.00008 0.00005 3.14159 D14 -0.00006 0.00000 -0.00002 0.00005 0.00003 -0.00003 D15 -0.00004 0.00000 -0.00001 0.00006 0.00004 0.00000 D16 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D17 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00008 D18 -3.14142 0.00000 -0.00001 -0.00002 -0.00002 -3.14144 D19 -3.14148 0.00000 0.00000 -0.00005 -0.00005 -3.14153 D20 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D21 -0.00012 0.00000 0.00002 0.00001 0.00003 -0.00009 D22 3.14141 0.00000 0.00001 0.00002 0.00003 3.14144 D23 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D24 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.940500D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4203 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3766 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0889 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4203 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3766 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0889 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0891 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5498 -DE/DX = 0.0002 ! ! R10 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5498 -DE/DX = 0.0001 ! ! R12 R(10,12) 1.1955 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 121.1077 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.5424 -DE/DX = 0.0 ! ! A3 A(5,1,6) 121.3499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.0866 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 118.456 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.4574 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1076 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.5437 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.3488 -DE/DX = 0.0 ! ! A10 A(3,4,9) 117.653 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.4858 -DE/DX = 0.0 ! ! A12 A(9,4,12) 122.8613 -DE/DX = 0.0 ! ! A13 A(1,5,11) 117.6541 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.4853 -DE/DX = 0.0 ! ! A15 A(11,5,12) 122.8605 -DE/DX = 0.0 ! ! A16 A(4,12,5) 115.727 -DE/DX = -0.0001 ! ! A17 A(4,12,10) 122.1371 -DE/DX = 0.0 ! ! A18 A(5,12,10) 122.1358 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -0.0009 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9999 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -179.9968 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0043 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0022 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) -179.9967 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.9997 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0012 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.9968 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -0.0032 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0025 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 179.9975 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0063 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -179.9902 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) -179.9937 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0098 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.0068 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) 179.9896 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 179.9943 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) -0.0092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609412 -0.199709 0.000068 2 6 0 -0.189632 -0.161525 0.000488 3 6 0 0.553433 1.048860 -0.000048 4 6 0 -0.078939 2.271629 -0.001014 5 6 0 -2.352059 0.959385 -0.000880 6 1 0 -2.086771 -1.178360 0.000542 7 1 0 0.354162 -1.103534 0.001241 8 1 0 1.639643 0.972859 0.000345 9 1 0 0.545748 3.163751 -0.001330 10 1 0 -2.225368 3.364844 -0.002616 11 1 0 -3.437013 0.864576 -0.001105 12 5 0 -1.627656 2.329484 -0.001602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420294 0.000000 3 C 2.497363 1.420274 0.000000 4 C 2.906864 2.435671 1.376611 0.000000 5 C 1.376598 2.435679 2.906869 2.624702 0.000000 6 H 1.088866 2.152461 3.454155 3.991718 2.154142 7 H 2.161602 1.087701 2.161599 3.402838 3.402832 8 H 3.454168 2.152458 1.088866 2.154142 3.991725 9 H 3.994694 3.405620 2.114905 1.089089 3.640950 10 H 3.617381 4.071795 3.617392 2.408792 2.408795 11 H 2.114906 3.405638 3.994699 3.640943 1.089089 12 B 2.529259 2.876290 2.529259 1.549798 1.549817 6 7 8 9 10 6 H 0.000000 7 H 2.442080 0.000000 8 H 4.302779 2.442104 0.000000 9 H 5.077803 4.271584 2.448799 0.000000 10 H 4.545319 5.159495 4.545318 2.778403 0.000000 11 H 2.448824 4.271588 5.077811 4.598760 2.778386 12 B 3.537762 3.963991 3.537751 2.328022 1.195505 11 12 11 H 0.000000 12 B 2.328031 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248675 -0.671289 -0.000006 2 6 0 0.000023 -1.348035 -0.000014 3 6 0 1.248688 -0.671267 -0.000002 4 6 0 1.312339 0.703872 0.000026 5 6 0 -1.312364 0.703836 0.000033 6 1 0 -2.151369 -1.280201 -0.000016 7 1 0 0.000024 -2.435736 -0.000045 8 1 0 2.151410 -1.280136 -0.000004 9 1 0 2.299366 1.164189 0.000089 10 1 0 -0.000038 2.723760 -0.000184 11 1 0 -2.299394 1.164146 0.000092 12 5 0 -0.000013 1.528255 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349546 5.1181903 2.6820777 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.22002 -10.19740 -10.19739 -10.17894 -10.17893 Alpha occ. eigenvalues -- -6.72466 -0.83213 -0.74551 -0.69005 -0.58554 Alpha occ. eigenvalues -- -0.53945 -0.50648 -0.42598 -0.42416 -0.41475 Alpha occ. eigenvalues -- -0.38386 -0.36130 -0.31206 -0.30615 -0.26276 Alpha occ. eigenvalues -- -0.22847 Alpha virt. eigenvalues -- -0.00465 -0.00218 0.08921 0.13955 0.14119 Alpha virt. eigenvalues -- 0.15415 0.17142 0.18265 0.21270 0.25365 Alpha virt. eigenvalues -- 0.27652 0.30456 0.30589 0.41027 0.41184 Alpha virt. eigenvalues -- 0.45786 0.47788 0.53588 0.54617 0.56885 Alpha virt. eigenvalues -- 0.57850 0.58193 0.59145 0.60580 0.60917 Alpha virt. eigenvalues -- 0.63667 0.65892 0.72686 0.78716 0.81150 Alpha virt. eigenvalues -- 0.82682 0.84118 0.84449 0.84926 0.91546 Alpha virt. eigenvalues -- 0.92866 0.95357 0.98565 1.04892 1.07675 Alpha virt. eigenvalues -- 1.08034 1.15412 1.16852 1.18083 1.28937 Alpha virt. eigenvalues -- 1.33691 1.34702 1.39582 1.40298 1.41155 Alpha virt. eigenvalues -- 1.54274 1.58649 1.61486 1.79236 1.83724 Alpha virt. eigenvalues -- 1.83857 1.86169 1.89281 1.89879 1.93396 Alpha virt. eigenvalues -- 1.96690 1.98084 2.06681 2.11305 2.23052 Alpha virt. eigenvalues -- 2.25432 2.28810 2.29374 2.32867 2.33645 Alpha virt. eigenvalues -- 2.38639 2.39355 2.40340 2.44220 2.45781 Alpha virt. eigenvalues -- 2.47717 2.51693 2.54608 2.55886 2.60205 Alpha virt. eigenvalues -- 2.66968 2.70930 2.71211 2.92311 2.98876 Alpha virt. eigenvalues -- 3.02711 3.13405 3.23098 3.23384 3.29933 Alpha virt. eigenvalues -- 3.40008 3.48266 3.62577 3.84352 4.14758 Alpha virt. eigenvalues -- 4.20493 4.36345 4.45760 4.71877 Beta occ. eigenvalues -- -10.21352 -10.19928 -10.19927 -10.17526 -10.17526 Beta occ. eigenvalues -- -6.72256 -0.82434 -0.74288 -0.67420 -0.57941 Beta occ. eigenvalues -- -0.53446 -0.50243 -0.42345 -0.42114 -0.41084 Beta occ. eigenvalues -- -0.37982 -0.33726 -0.30979 -0.30117 -0.25293 Beta virt. eigenvalues -- -0.13979 0.01377 0.02611 0.09075 0.13963 Beta virt. eigenvalues -- 0.15820 0.16333 0.17383 0.18544 0.22170 Beta virt. eigenvalues -- 0.25602 0.28099 0.30623 0.31145 0.41419 Beta virt. eigenvalues -- 0.41484 0.47426 0.48118 0.54009 0.55854 Beta virt. eigenvalues -- 0.57188 0.58645 0.58997 0.59579 0.60647 Beta virt. eigenvalues -- 0.61610 0.65792 0.66809 0.73757 0.79100 Beta virt. eigenvalues -- 0.81488 0.82622 0.84430 0.84708 0.85155 Beta virt. eigenvalues -- 0.91976 0.92997 0.95636 0.98749 1.05634 Beta virt. eigenvalues -- 1.07874 1.08396 1.17191 1.18450 1.18504 Beta virt. eigenvalues -- 1.29530 1.34532 1.36063 1.39869 1.40846 Beta virt. eigenvalues -- 1.42276 1.55526 1.59068 1.62789 1.79667 Beta virt. eigenvalues -- 1.84008 1.85242 1.86822 1.90135 1.90249 Beta virt. eigenvalues -- 1.94593 1.97397 1.98630 2.06818 2.13210 Beta virt. eigenvalues -- 2.23903 2.25939 2.29438 2.29717 2.33201 Beta virt. eigenvalues -- 2.33960 2.39078 2.39260 2.40495 2.45343 Beta virt. eigenvalues -- 2.45785 2.48011 2.52553 2.54792 2.56939 Beta virt. eigenvalues -- 2.60684 2.67447 2.71231 2.71810 2.92405 Beta virt. eigenvalues -- 2.99142 3.02964 3.13503 3.23135 3.23464 Beta virt. eigenvalues -- 3.30071 3.40284 3.48344 3.63265 3.84588 Beta virt. eigenvalues -- 4.15545 4.20619 4.37204 4.46281 4.72514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820840 0.487909 -0.048173 -0.023664 0.577930 0.365539 2 C 0.487909 4.937040 0.487922 -0.034480 -0.034480 -0.053772 3 C -0.048173 0.487922 4.820842 0.577918 -0.023665 0.005160 4 C -0.023664 -0.034480 0.577918 4.867328 -0.022211 -0.000032 5 C 0.577930 -0.034480 -0.023665 -0.022211 4.867330 -0.041886 6 H 0.365539 -0.053772 0.005160 -0.000032 -0.041886 0.647778 7 H -0.042428 0.367104 -0.042429 0.005095 0.005095 -0.006595 8 H 0.005160 -0.053771 0.365539 -0.041886 -0.000032 -0.000146 9 H 0.000410 0.006684 -0.034569 0.356905 0.002430 0.000011 10 H 0.001238 0.001036 0.001238 -0.024646 -0.024647 -0.000127 11 H -0.034569 0.006684 0.000410 0.002430 0.356906 -0.010423 12 B -0.025934 -0.055567 -0.025935 0.472478 0.472470 0.006728 7 8 9 10 11 12 1 C -0.042428 0.005160 0.000410 0.001238 -0.034569 -0.025934 2 C 0.367104 -0.053771 0.006684 0.001036 0.006684 -0.055567 3 C -0.042429 0.365539 -0.034569 0.001238 0.000410 -0.025935 4 C 0.005095 -0.041886 0.356905 -0.024646 0.002430 0.472478 5 C 0.005095 -0.000032 0.002430 -0.024647 0.356906 0.472470 6 H -0.006595 -0.000146 0.000011 -0.000127 -0.010423 0.006728 7 H 0.622340 -0.006595 -0.000199 0.000007 -0.000199 0.000521 8 H -0.006595 0.647775 -0.010423 -0.000127 0.000011 0.006728 9 H -0.000199 -0.010423 0.642228 -0.001685 -0.000077 -0.044247 10 H 0.000007 -0.000127 -0.001685 0.753251 -0.001684 0.374395 11 H -0.000199 0.000011 -0.000077 -0.001684 0.642227 -0.044246 12 B 0.000521 0.006728 -0.044247 0.374395 -0.044246 3.721932 Mulliken atomic charges: 1 1 C -0.084257 2 C -0.062309 3 C -0.084259 4 C -0.135235 5 C -0.135242 6 H 0.087765 7 H 0.098282 8 H 0.087767 9 H 0.082530 10 H -0.078249 11 H 0.082530 12 B 0.140675 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003508 2 C 0.035974 3 C 0.003508 4 C -0.052705 5 C -0.052712 12 B 0.062426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.157531 0.013548 0.000513 -0.000525 -0.018662 0.001389 2 C 0.013548 0.510929 0.013549 -0.014040 -0.014039 -0.000468 3 C 0.000513 0.013549 -0.157544 -0.018663 -0.000525 0.000032 4 C -0.000525 -0.014040 -0.018663 0.290060 -0.000573 -0.000047 5 C -0.018662 -0.014039 -0.000525 -0.000573 0.290016 -0.000060 6 H 0.001389 -0.000468 0.000032 -0.000047 -0.000060 0.003340 7 H 0.000447 0.002281 0.000447 -0.000090 -0.000090 0.000173 8 H 0.000032 -0.000468 0.001389 -0.000060 -0.000047 -0.000001 9 H -0.000068 -0.000023 0.000576 0.002366 0.000072 -0.000001 10 H 0.000023 -0.000037 0.000023 -0.000570 -0.000570 0.000003 11 H 0.000576 -0.000023 -0.000068 0.000072 0.002366 0.000331 12 B -0.004853 -0.010751 -0.004854 0.049638 0.049633 0.000070 7 8 9 10 11 12 1 C 0.000447 0.000032 -0.000068 0.000023 0.000576 -0.004853 2 C 0.002281 -0.000468 -0.000023 -0.000037 -0.000023 -0.010751 3 C 0.000447 0.001389 0.000576 0.000023 -0.000068 -0.004854 4 C -0.000090 -0.000060 0.002366 -0.000570 0.000072 0.049638 5 C -0.000090 -0.000047 0.000072 -0.000570 0.002366 0.049633 6 H 0.000173 -0.000001 -0.000001 0.000003 0.000331 0.000070 7 H -0.026206 0.000173 0.000006 0.000000 0.000006 -0.000011 8 H 0.000173 0.003341 0.000331 0.000003 -0.000001 0.000070 9 H 0.000006 0.000331 -0.017992 0.000060 0.000003 0.000167 10 H 0.000000 0.000003 0.000060 -0.018273 0.000060 0.005433 11 H 0.000006 -0.000001 0.000003 0.000060 -0.017989 0.000166 12 B -0.000011 0.000070 0.000167 0.005433 0.000166 0.186163 Mulliken atomic spin densities: 1 1 C -0.165110 2 C 0.500458 3 C -0.165123 4 C 0.307567 5 C 0.307521 6 H 0.004763 7 H -0.022865 8 H 0.004763 9 H -0.014503 10 H -0.013843 11 H -0.014501 12 B 0.270872 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 480.1082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -1.7339 Z= 0.0001 Tot= 1.7339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4140 YY= -35.5557 ZZ= -37.5177 XY= 0.0001 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7485 YY= -0.3933 ZZ= -2.3552 XY= 0.0001 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -21.6142 ZZZ= 0.0002 XYY= 0.0000 XXY= -2.6496 XXZ= 0.0005 XZZ= 0.0000 YZZ= -1.0833 YYZ= 0.0008 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3717 YYYY= -333.6241 ZZZZ= -39.3315 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0006 YYYZ= 0.0030 ZZZX= 0.0000 ZZZY= 0.0006 XXYY= -100.9441 XXZZ= -65.8317 YYZZ= -61.7092 XXYZ= 0.0009 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877100107980D+02 E-N=-1.315993241478D+03 KE= 3.246679151291D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02430 -27.32008 -9.74848 -9.11300 2 C(13) 0.05177 58.19434 20.76519 19.41154 3 C(13) -0.02430 -27.32207 -9.74919 -9.11366 4 C(13) 0.02393 26.90452 9.60020 8.97438 5 C(13) 0.02393 26.90005 9.59861 8.97289 6 H(1) 0.00151 6.76316 2.41326 2.25595 7 H(1) -0.00732 -32.72942 -11.67867 -10.91736 8 H(1) 0.00151 6.76395 2.41355 2.25621 9 H(1) -0.00452 -20.19386 -7.20567 -6.73595 10 H(1) -0.00329 -14.71505 -5.25070 -4.90841 11 H(1) -0.00452 -20.19115 -7.20470 -6.73504 12 B(11) 0.00951 13.63800 4.86638 4.54915 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.055545 0.064050 -0.119595 2 Atom -0.255884 -0.238915 0.494799 3 Atom 0.055550 0.064055 -0.119605 4 Atom -0.142647 -0.155187 0.297834 5 Atom -0.142625 -0.155165 0.297790 6 Atom 0.005365 0.001108 -0.006473 7 Atom -0.034392 0.036520 -0.002128 8 Atom 0.005364 0.001110 -0.006473 9 Atom 0.020866 -0.017831 -0.003035 10 Atom -0.012537 0.016163 -0.003626 11 Atom 0.020864 -0.017829 -0.003035 12 Atom -0.057801 -0.067274 0.125075 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005856 0.000000 0.000000 2 Atom 0.000000 -0.000002 -0.000009 3 Atom 0.005857 0.000001 -0.000001 4 Atom 0.002787 -0.000014 -0.000029 5 Atom -0.002786 0.000012 -0.000032 6 Atom -0.003985 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.003986 0.000000 0.000000 9 Atom 0.013666 0.000003 0.000001 10 Atom -0.000001 0.000000 -0.000005 11 Atom -0.013663 -0.000003 0.000001 12 Atom -0.000001 0.000002 0.000036 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1196 -16.049 -5.727 -5.353 0.0000 0.0000 1.0000 1 C(13) Bbb 0.0526 7.053 2.517 2.353 0.8909 0.4541 0.0000 Bcc 0.0670 8.995 3.210 3.001 -0.4541 0.8909 0.0000 Baa -0.2559 -34.337 -12.252 -11.454 1.0000 0.0000 0.0000 2 C(13) Bbb -0.2389 -32.060 -11.440 -10.694 0.0000 1.0000 0.0000 Bcc 0.4948 66.397 23.692 22.148 0.0000 0.0000 1.0000 Baa -0.1196 -16.050 -5.727 -5.354 0.0000 0.0000 1.0000 3 C(13) Bbb 0.0526 7.054 2.517 2.353 0.8909 -0.4541 0.0000 Bcc 0.0670 8.996 3.210 3.001 0.4541 0.8909 0.0000 Baa -0.1558 -20.904 -7.459 -6.973 -0.2076 0.9782 0.0001 4 C(13) Bbb -0.1421 -19.063 -6.802 -6.359 0.9782 0.2076 0.0000 Bcc 0.2978 39.967 14.261 13.331 0.0000 -0.0001 1.0000 Baa -0.1558 -20.901 -7.458 -6.972 0.2076 0.9782 0.0001 5 C(13) Bbb -0.1420 -19.060 -6.801 -6.358 0.9782 -0.2076 0.0000 Bcc 0.2978 39.961 14.259 13.329 0.0000 -0.0001 1.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.5143 0.8576 0.0000 Bcc 0.0078 4.138 1.476 1.380 0.8576 -0.5143 0.0000 Baa -0.0344 -18.350 -6.548 -6.121 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 0.0000 0.0000 1.0000 Bcc 0.0365 19.486 6.953 6.500 0.0000 1.0000 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 8 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 -0.5144 0.8576 0.0000 Bcc 0.0078 4.137 1.476 1.380 0.8576 0.5144 0.0000 Baa -0.0222 -11.829 -4.221 -3.946 -0.3027 0.9531 0.0000 9 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.0001 0.0000 1.0000 Bcc 0.0252 13.448 4.799 4.486 0.9531 0.3027 0.0001 Baa -0.0125 -6.689 -2.387 -2.231 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0036 -1.935 -0.690 -0.645 0.0000 0.0003 1.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 1.0000 -0.0003 Baa -0.0222 -11.827 -4.220 -3.945 0.3026 0.9531 0.0000 11 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 0.0001 0.0000 1.0000 Bcc 0.0252 13.447 4.798 4.485 0.9531 -0.3026 -0.0001 Baa -0.0673 -11.518 -4.110 -3.842 0.0001 1.0000 -0.0002 12 B(11) Bbb -0.0578 -9.896 -3.531 -3.301 1.0000 -0.0001 0.0000 Bcc 0.1251 21.415 7.641 7.143 0.0000 0.0002 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-272|FOpt|UB3LYP|6-31G(d,p)|C5H6B1(2)|YC5410|24-Jan-2013| 0||# opt b3lyp/6-31g(d,p) geom=connectivity||Boratabenzene optimisatio n||0,2|C,-1.6094121399,-0.1997086982,0.0000683465|C,-0.1896319228,-0.1 615249657,0.0004877509|C,0.5534327141,1.0488601927,-0.0000477528|C,-0. 0789386089,2.2716289789,-0.0010138756|C,-2.3520592314,0.9593845346,-0. 000879643|H,-2.0867710988,-1.1783595495,0.0005417162|H,0.3541617661,-1 .1035338716,0.0012409199|H,1.6396430334,0.9728590291,0.0003453386|H,0. 5457479553,3.1637507607,-0.0013303422|H,-2.225367812,3.3648444685,-0.0 026159663|H,-3.437013172,0.8645756204,-0.0011050223|B,-1.6276563632,2. 3294840601,-0.0016024698||Version=EM64W-G09RevC.01|State=2-A|HF=-218.9 560972|S2=0.775686|S2-1=0.|S2A=0.750396|RMSD=3.935e-009|RMSF=8.331e-00 5|Dipole=0.3410622,-0.5907668,0.0005284|Quadrupole=1.4595549,0.2914814 ,-1.7510363,1.0113812,0.0002166,-0.0007144|PG=C01 [X(C5H6B1)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 6 minutes 8.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 21:56:42 2013.