Entering Link 1 = C:\G09W\l1.exe PID= 4020. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\Mini Project\KM_BORA.chk ----------------------------------------- # opt ub3lyp/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=-5,116=2/1,2,3; 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=-5,116=2/1,2,3; 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 optimization -------------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.2487 -0.67132 -0.00001 C 0.00003 -1.34798 -0.00001 C 1.24871 -0.67129 -0.00001 C 1.31238 0.70381 0.00003 C -1.31241 0.70377 0.00003 B -0.00002 1.52857 -0.00003 H -0.00004 2.72368 -0.00018 H 2.2994 1.16387 0.00009 H 2.15119 -1.28027 -0.00002 H 0.00003 -2.43557 -0.00005 H -2.15114 -1.28034 -0.00002 H -2.29943 1.16381 0.00009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4203 estimate D2E/DX2 ! ! R2 R(1,5) 1.3766 estimate D2E/DX2 ! ! R3 R(1,11) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4203 estimate D2E/DX2 ! ! R5 R(2,10) 1.0876 estimate D2E/DX2 ! ! R6 R(3,4) 1.3766 estimate D2E/DX2 ! ! R7 R(3,9) 1.0887 estimate D2E/DX2 ! ! R8 R(4,6) 1.55 estimate D2E/DX2 ! ! R9 R(4,8) 1.089 estimate D2E/DX2 ! ! R10 R(5,6) 1.5501 estimate D2E/DX2 ! ! R11 R(5,12) 1.089 estimate D2E/DX2 ! ! R12 R(6,7) 1.1951 estimate D2E/DX2 ! ! A1 A(2,1,5) 121.1055 estimate D2E/DX2 ! ! A2 A(2,1,11) 117.5333 estimate D2E/DX2 ! ! A3 A(5,1,11) 121.3612 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.093 estimate D2E/DX2 ! ! A5 A(1,2,10) 118.4528 estimate D2E/DX2 ! ! A6 A(3,2,10) 118.4542 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.1054 estimate D2E/DX2 ! ! A8 A(2,3,9) 117.5345 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.3601 estimate D2E/DX2 ! ! A10 A(3,4,6) 119.4958 estimate D2E/DX2 ! ! A11 A(3,4,8) 117.6416 estimate D2E/DX2 ! ! A12 A(6,4,8) 122.8626 estimate D2E/DX2 ! ! A13 A(1,5,6) 119.4953 estimate D2E/DX2 ! ! A14 A(1,5,12) 117.6427 estimate D2E/DX2 ! ! A15 A(6,5,12) 122.8619 estimate D2E/DX2 ! ! A16 A(4,6,5) 115.705 estimate D2E/DX2 ! ! A17 A(4,6,7) 122.148 estimate D2E/DX2 ! ! A18 A(5,6,7) 122.1469 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0018 estimate D2E/DX2 ! ! D2 D(5,1,2,10) -179.999 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 179.9993 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 0.0021 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.0044 estimate D2E/DX2 ! ! D6 D(2,1,5,12) -179.9964 estimate D2E/DX2 ! ! D7 D(11,1,5,6) -179.9969 estimate D2E/DX2 ! ! D8 D(11,1,5,12) 0.0024 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0017 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9994 estimate D2E/DX2 ! ! D11 D(10,2,3,4) 179.9989 estimate D2E/DX2 ! ! D12 D(10,2,3,9) -0.0022 estimate D2E/DX2 ! ! D13 D(2,3,4,6) -0.0041 estimate D2E/DX2 ! ! D14 D(2,3,4,8) 179.9964 estimate D2E/DX2 ! ! D15 D(9,3,4,6) 179.9971 estimate D2E/DX2 ! ! D16 D(9,3,4,8) -0.0025 estimate D2E/DX2 ! ! D17 D(3,4,6,5) 0.0063 estimate D2E/DX2 ! ! D18 D(3,4,6,7) -179.9898 estimate D2E/DX2 ! ! D19 D(8,4,6,5) -179.9942 estimate D2E/DX2 ! ! D20 D(8,4,6,7) 0.0097 estimate D2E/DX2 ! ! D21 D(1,5,6,4) -0.0064 estimate D2E/DX2 ! ! D22 D(1,5,6,7) 179.9896 estimate D2E/DX2 ! ! D23 D(12,5,6,4) 179.9944 estimate D2E/DX2 ! ! D24 D(12,5,6,7) -0.0096 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 -1.248698 -0.671315 -0.000007 2 6 0 0.000027 -1.347981 -0.000006 3 6 0 1.248713 -0.671287 -0.000006 4 6 0 1.312383 0.703810 0.000028 5 6 0 -1.312411 0.703769 0.000030 6 5 0 -0.000017 1.528571 -0.000029 7 1 0 -0.000043 2.723681 -0.000183 8 1 0 2.299398 1.163866 0.000087 9 1 0 2.151189 -1.280269 -0.000015 10 1 0 0.000031 -2.435574 -0.000052 11 1 0 -2.151142 -1.280344 -0.000018 12 1 0 -2.299432 1.163812 0.000088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420278 0.000000 3 C 2.497411 1.420258 0.000000 4 C 2.906906 2.435595 1.376570 0.000000 5 C 1.376559 2.435605 2.906912 2.624794 0.000000 6 B 2.529566 2.876552 2.529566 1.550040 1.550057 7 H 3.617338 4.071662 3.617347 2.408805 2.408808 8 H 3.994606 3.405361 2.114645 1.088967 3.640996 9 H 3.453991 2.152227 1.088725 2.154104 3.991608 10 H 2.161466 1.087593 2.161461 3.402646 3.402643 11 H 1.088725 2.152232 3.453978 3.991600 2.154106 12 H 2.114647 3.405380 3.994612 3.640990 1.088967 6 7 8 9 10 6 B 0.000000 7 H 1.195110 0.000000 8 H 2.328158 2.778570 0.000000 9 H 3.537975 4.545263 2.448624 0.000000 10 H 3.964145 5.159255 4.271189 2.441764 0.000000 11 H 3.537986 4.545266 5.077546 4.302331 2.441742 12 H 2.328166 2.778557 4.598830 5.077554 4.271195 11 12 11 H 0.000000 12 H 2.448650 0.000000 Stoichiometry C5H6B(1-) 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 -1.248698 0.671315 0.000007 2 6 0 0.000027 1.347981 0.000006 3 6 0 1.248713 0.671287 0.000006 4 6 0 1.312383 -0.703810 -0.000028 5 6 0 -1.312411 -0.703769 -0.000030 6 5 0 -0.000017 -1.528571 0.000029 7 1 0 -0.000044 -2.723681 0.000183 8 1 0 2.299398 -1.163866 -0.000087 9 1 0 2.151189 1.280269 0.000015 10 1 0 0.000031 2.435574 0.000052 11 1 0 -2.151142 1.280345 0.000018 12 1 0 -2.299432 -1.163811 -0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6346174 5.1180500 2.6819628 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 21 beta electrons nuclear repulsion energy 187.7094351103 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. 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) (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) The electronic state of the initial guess is 1-A. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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) = -219.017072685 A.U. after 13 cycles Convg = 0.7867D-08 -V/T = 2.0097 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98265 -9.98265 -9.97259 -9.94479 -9.94478 Alpha occ. eigenvalues -- -6.48012 -0.60131 -0.52523 -0.45719 -0.36525 Alpha occ. eigenvalues -- -0.32229 -0.28708 -0.21216 -0.21203 -0.18928 Alpha occ. eigenvalues -- -0.16217 -0.12958 -0.09463 -0.07992 -0.03975 Alpha occ. eigenvalues -- 0.01777 Alpha virt. eigenvalues -- 0.21801 0.22795 0.27184 0.31527 0.33959 Alpha virt. eigenvalues -- 0.35319 0.35802 0.36694 0.41289 0.45088 Alpha virt. eigenvalues -- 0.48466 0.51391 0.51498 0.61578 0.62419 Alpha virt. eigenvalues -- 0.68111 0.68389 0.74491 0.76273 0.77593 Alpha virt. eigenvalues -- 0.80020 0.80191 0.80666 0.81760 0.82625 Alpha virt. eigenvalues -- 0.85630 0.86950 0.93558 0.99415 1.01268 Alpha virt. eigenvalues -- 1.01547 1.03900 1.04132 1.05829 1.12117 Alpha virt. eigenvalues -- 1.13574 1.15965 1.19324 1.25827 1.28464 Alpha virt. eigenvalues -- 1.29277 1.38738 1.39771 1.40819 1.50651 Alpha virt. eigenvalues -- 1.56218 1.58141 1.61413 1.61431 1.64179 Alpha virt. eigenvalues -- 1.76721 1.81580 1.84207 2.01473 2.05918 Alpha virt. eigenvalues -- 2.06869 2.08209 2.11424 2.11669 2.16397 Alpha virt. eigenvalues -- 2.18755 2.19529 2.28519 2.35157 2.45184 Alpha virt. eigenvalues -- 2.47283 2.50801 2.51056 2.54021 2.54481 Alpha virt. eigenvalues -- 2.59701 2.59845 2.60627 2.66545 2.66657 Alpha virt. eigenvalues -- 2.68816 2.73476 2.75672 2.78540 2.81911 Alpha virt. eigenvalues -- 2.88449 2.92643 2.92789 3.13943 3.20496 Alpha virt. eigenvalues -- 3.24355 3.34428 3.43484 3.43879 3.51348 Alpha virt. eigenvalues -- 3.61619 3.69183 3.86232 4.06330 4.37969 Alpha virt. eigenvalues -- 4.42584 4.59460 4.68378 4.94620 Beta occ. eigenvalues -- -9.98265 -9.98265 -9.97259 -9.94479 -9.94478 Beta occ. eigenvalues -- -6.48012 -0.60131 -0.52523 -0.45719 -0.36525 Beta occ. eigenvalues -- -0.32229 -0.28708 -0.21216 -0.21203 -0.18928 Beta occ. eigenvalues -- -0.16217 -0.12958 -0.09463 -0.07992 -0.03975 Beta occ. eigenvalues -- 0.01777 Beta virt. eigenvalues -- 0.21801 0.22795 0.27184 0.31527 0.33959 Beta virt. eigenvalues -- 0.35319 0.35802 0.36694 0.41289 0.45088 Beta virt. eigenvalues -- 0.48466 0.51391 0.51498 0.61578 0.62419 Beta virt. eigenvalues -- 0.68111 0.68389 0.74491 0.76273 0.77593 Beta virt. eigenvalues -- 0.80020 0.80191 0.80666 0.81760 0.82625 Beta virt. eigenvalues -- 0.85630 0.86950 0.93558 0.99415 1.01268 Beta virt. eigenvalues -- 1.01547 1.03900 1.04132 1.05829 1.12117 Beta virt. eigenvalues -- 1.13574 1.15965 1.19324 1.25827 1.28464 Beta virt. eigenvalues -- 1.29277 1.38738 1.39771 1.40819 1.50651 Beta virt. eigenvalues -- 1.56218 1.58141 1.61413 1.61431 1.64179 Beta virt. eigenvalues -- 1.76721 1.81580 1.84207 2.01473 2.05918 Beta virt. eigenvalues -- 2.06869 2.08209 2.11424 2.11669 2.16397 Beta virt. eigenvalues -- 2.18755 2.19529 2.28519 2.35157 2.45184 Beta virt. eigenvalues -- 2.47283 2.50801 2.51056 2.54021 2.54481 Beta virt. eigenvalues -- 2.59701 2.59845 2.60627 2.66545 2.66657 Beta virt. eigenvalues -- 2.68816 2.73476 2.75672 2.78540 2.81911 Beta virt. eigenvalues -- 2.88449 2.92643 2.92789 3.13943 3.20496 Beta virt. eigenvalues -- 3.24355 3.34428 3.43484 3.43879 3.51348 Beta virt. eigenvalues -- 3.61619 3.69183 3.86232 4.06330 4.37969 Beta virt. eigenvalues -- 4.42584 4.59460 4.68378 4.94620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.841423 0.526778 -0.037811 -0.029052 0.581990 -0.015466 2 C 0.526778 5.009941 0.526789 -0.038988 -0.038987 -0.080205 3 C -0.037811 0.526789 4.841422 0.581979 -0.029052 -0.015467 4 C -0.029052 -0.038988 0.581979 4.833982 -0.010303 0.550374 5 C 0.581990 -0.038987 -0.029052 -0.010303 4.833991 0.550359 6 B -0.015466 -0.080205 -0.015467 0.550374 0.550359 3.838367 7 H 0.000808 0.001743 0.000808 -0.027050 -0.027051 0.322023 8 H 0.000805 0.008898 -0.045431 0.311766 0.002764 -0.059161 9 H 0.006745 -0.069269 0.324354 -0.056316 0.000130 0.009150 10 H -0.054598 0.334271 -0.054599 0.006616 0.006616 0.000883 11 H 0.324353 -0.069269 0.006745 0.000130 -0.056317 0.009150 12 H -0.045431 0.008898 0.000805 0.002764 0.311767 -0.059159 7 8 9 10 11 12 1 C 0.000808 0.000805 0.006745 -0.054598 0.324353 -0.045431 2 C 0.001743 0.008898 -0.069269 0.334271 -0.069269 0.008898 3 C 0.000808 -0.045431 0.324354 -0.054599 0.006745 0.000805 4 C -0.027050 0.311766 -0.056316 0.006616 0.000130 0.002764 5 C -0.027051 0.002764 0.000130 0.006616 -0.056317 0.311767 6 B 0.322023 -0.059161 0.009150 0.000883 0.009150 -0.059159 7 H 0.947360 -0.001825 -0.000202 0.000009 -0.000202 -0.001825 8 H -0.001825 0.839189 -0.016123 -0.000319 0.000018 -0.000127 9 H -0.000202 -0.016123 0.835589 -0.009629 -0.000226 0.000018 10 H 0.000009 -0.000319 -0.009629 0.812411 -0.009628 -0.000319 11 H -0.000202 0.000018 -0.000226 -0.009628 0.835590 -0.016123 12 H -0.001825 -0.000127 0.000018 -0.000319 -0.016123 0.839185 Mulliken atomic charges: 1 1 C -0.100542 2 C -0.120601 3 C -0.100541 4 C -0.125902 5 C -0.125906 6 B -0.050847 7 H -0.214596 8 H -0.040455 9 H -0.024221 10 H -0.031715 11 H -0.024222 12 H -0.040453 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.124763 2 C -0.152316 3 C -0.124762 4 C -0.166357 5 C -0.166359 6 B -0.265443 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 B 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 502.4027 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.6661 Z= -0.0001 Tot= 2.6661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8284 YY= -49.6348 ZZ= -42.0026 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3269 YY= -4.4796 ZZ= 3.1527 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 26.3576 ZZZ= -0.0001 XYY= 0.0001 XXY= 4.8348 XXZ= -0.0002 XZZ= 0.0000 YZZ= 2.5322 YYZ= -0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.0581 YYYY= -420.7879 ZZZZ= -47.2844 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0008 YYYZ= 0.0034 ZZZX= 0.0000 ZZZY= 0.0005 XXYY= -125.0687 XXZZ= -72.8376 YYZZ= -72.0483 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877094351103D+02 E-N=-1.336258616169D+03 KE= 3.253826498981D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 B(11) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 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 0.020852858 -0.014590245 0.000004897 2 6 -0.000009939 -0.000202443 -0.000005650 3 6 -0.020842952 -0.014579049 0.000004736 4 6 -0.020177107 0.026296471 -0.000003157 5 6 0.020181509 0.026304781 -0.000003493 6 5 -0.000003989 -0.025082600 0.000001959 7 1 0.000000256 0.009315365 0.000004067 8 1 0.004734237 0.001391906 -0.000002804 9 1 0.003710858 -0.003375732 0.000001080 10 1 0.000000759 -0.003494461 -0.000000005 11 1 -0.003711810 -0.003374748 0.000001109 12 1 -0.004734679 0.001390756 -0.000002739 ------------------------------------------------------------------- Cartesian Forces: Max 0.026304781 RMS 0.010954133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019874359 RMS 0.006504681 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 DSYEVD returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 1067077 trying DSYEV. Eigenvalues --- 0.00633 0.00991 0.01359 0.01511 0.01821 Eigenvalues --- 0.01906 0.01980 0.02134 0.02176 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25026 0.27117 Eigenvalues --- 0.27441 0.34932 0.34932 0.34960 0.34960 Eigenvalues --- 0.35092 0.40662 0.41649 0.47074 0.49730 RFO step: Lambda=-6.66219123D-03 EMin= 6.33202048D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02523696 RMS(Int)= 0.00020991 Iteration 2 RMS(Cart)= 0.00023239 RMS(Int)= 0.00004383 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68394 -0.01258 0.00000 -0.02959 -0.02952 2.65441 R2 2.60132 0.01987 0.00000 0.03941 0.03942 2.64074 R3 2.05739 0.00496 0.00000 0.01393 0.01393 2.07133 R4 2.68390 -0.01257 0.00000 -0.02956 -0.02950 2.65440 R5 2.05525 0.00349 0.00000 0.00977 0.00977 2.06503 R6 2.60134 0.01987 0.00000 0.03940 0.03941 2.64075 R7 2.05739 0.00496 0.00000 0.01393 0.01393 2.07133 R8 2.92915 -0.01882 0.00000 -0.06590 -0.06596 2.86319 R9 2.05785 0.00488 0.00000 0.01371 0.01371 2.07156 R10 2.92918 -0.01882 0.00000 -0.06592 -0.06598 2.86320 R11 2.05785 0.00488 0.00000 0.01371 0.01371 2.07156 R12 2.25843 0.00932 0.00000 0.03626 0.03626 2.29469 A1 2.11369 0.00477 0.00000 0.02030 0.02037 2.13406 A2 2.05134 -0.00313 0.00000 -0.01460 -0.01464 2.03671 A3 2.11815 -0.00164 0.00000 -0.00570 -0.00574 2.11242 A4 2.14838 -0.01069 0.00000 -0.04863 -0.04849 2.09989 A5 2.06739 0.00534 0.00000 0.02432 0.02425 2.09164 A6 2.06742 0.00534 0.00000 0.02431 0.02424 2.09166 A7 2.11369 0.00477 0.00000 0.02030 0.02037 2.13406 A8 2.05136 -0.00313 0.00000 -0.01461 -0.01465 2.03672 A9 2.11813 -0.00164 0.00000 -0.00569 -0.00573 2.11241 A10 2.08559 0.00219 0.00000 0.01035 0.01029 2.09588 A11 2.05323 -0.00185 0.00000 -0.00974 -0.00970 2.04353 A12 2.14436 -0.00033 0.00000 -0.00062 -0.00059 2.14377 A13 2.08559 0.00219 0.00000 0.01036 0.01030 2.09588 A14 2.05325 -0.00186 0.00000 -0.00975 -0.00971 2.04354 A15 2.14435 -0.00033 0.00000 -0.00061 -0.00058 2.14376 A16 2.01943 -0.00323 0.00000 -0.01269 -0.01284 2.00660 A17 2.13189 0.00162 0.00000 0.00634 0.00642 2.13830 A18 2.13187 0.00162 0.00000 0.00635 0.00642 2.13829 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14156 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D5 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D6 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D7 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D8 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 D9 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D10 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D12 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D13 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D14 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D15 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D16 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D17 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D18 -3.14141 0.00000 0.00000 -0.00021 -0.00021 3.14156 D19 -3.14149 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D20 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D21 -0.00011 0.00000 0.00000 0.00014 0.00014 0.00002 D22 3.14141 0.00000 0.00000 0.00021 0.00021 -3.14156 D23 3.14149 0.00000 0.00000 0.00009 0.00009 3.14159 D24 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 Item Value Threshold Converged? Maximum Force 0.019874 0.000450 NO RMS Force 0.006505 0.000300 NO Maximum Displacement 0.065693 0.001800 NO RMS Displacement 0.025163 0.001200 NO Predicted change in Energy=-3.402048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218379 -0.677893 -0.000001 2 6 0 0.000022 -1.376859 0.000010 3 6 0 1.218398 -0.677861 0.000000 4 6 0 1.277627 0.718307 -0.000023 5 6 0 -1.277648 0.718267 -0.000023 6 5 0 -0.000019 1.532710 -0.000019 7 1 0 -0.000045 2.747007 -0.000002 8 1 0 2.273899 1.175626 -0.000014 9 1 0 2.132829 -1.282218 0.000002 10 1 0 0.000031 -2.469623 -0.000002 11 1 0 -2.132786 -1.282288 0.000001 12 1 0 -2.273930 1.175564 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404655 0.000000 3 C 2.436777 1.404648 0.000000 4 C 2.859969 2.453975 1.397424 0.000000 5 C 1.397418 2.453975 2.859968 2.555275 0.000000 6 B 2.524118 2.909569 2.524117 1.515134 1.515141 7 H 3.635146 4.123866 3.635151 2.397513 2.397511 8 H 3.953675 3.418434 2.132955 1.096220 3.580875 9 H 3.405261 2.134905 1.096099 2.175655 3.953896 10 H 2.166753 1.092764 2.166756 3.434407 3.434400 11 H 1.096099 2.134904 3.405255 3.953897 2.175656 12 H 2.132954 3.418438 3.953674 3.580871 1.096220 6 7 8 9 10 6 B 0.000000 7 H 1.214297 0.000000 8 H 2.301785 2.764066 0.000000 9 H 3.531694 4.558926 2.461889 0.000000 10 H 4.002334 5.216631 4.296314 2.441056 0.000000 11 H 3.531701 4.558926 5.045812 4.265615 2.441039 12 H 2.301787 2.764053 4.547829 5.045812 4.296311 11 12 11 H 0.000000 12 H 2.461901 0.000000 Stoichiometry C5H6B(1-) 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 -1.218395 0.676681 -0.000008 2 6 0 -0.000008 1.375673 -0.000019 3 6 0 1.218382 0.676702 -0.000008 4 6 0 1.277642 -0.719465 0.000015 5 6 0 -1.277633 -0.719481 0.000015 6 5 0 0.000014 -1.533896 0.000010 7 1 0 0.000015 -2.748193 -0.000006 8 1 0 2.273925 -1.176761 0.000005 9 1 0 2.132800 1.281080 -0.000010 10 1 0 -0.000024 2.468438 -0.000007 11 1 0 -2.132815 1.281055 -0.000009 12 1 0 -2.273905 -1.176800 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5022491 5.3538701 2.7135228 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 21 beta electrons nuclear repulsion energy 188.4307680466 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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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) = -219.020398288 A.U. after 12 cycles Convg = 0.2232D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 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 -0.000677117 -0.001670041 -0.000001145 2 6 -0.000003291 0.000563965 -0.000001297 3 6 0.000680688 -0.001664662 -0.000001122 4 6 -0.001193769 0.002747017 0.000002147 5 6 0.001195848 0.002751749 0.000002130 6 5 -0.000002497 -0.003634802 -0.000000285 7 1 0.000000329 0.001573230 -0.000000751 8 1 0.001169302 -0.001678830 -0.000000476 9 1 0.001434834 0.000865508 0.000000136 10 1 0.000000620 0.000959768 0.000000980 11 1 -0.001435374 0.000866304 0.000000159 12 1 -0.001169573 -0.001679205 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634802 RMS 0.001240222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002115913 RMS 0.000829041 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.33D-03 DEPred=-3.40D-03 R= 9.78D-01 SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3708D-01 Trust test= 9.78D-01 RLast= 1.46D-01 DXMaxT set to 4.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00633 0.00991 0.01351 0.01504 0.01821 Eigenvalues --- 0.01923 0.01990 0.02138 0.02176 0.15477 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.22000 0.22000 0.22894 0.24627 0.27426 Eigenvalues --- 0.27554 0.34681 0.34932 0.34948 0.34960 Eigenvalues --- 0.35218 0.41533 0.41719 0.47006 0.49935 RFO step: Lambda=-2.00483610D-04 EMin= 6.33202270D-03 Quartic linear search produced a step of -0.01032. Iteration 1 RMS(Cart)= 0.00624221 RMS(Int)= 0.00003334 Iteration 2 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65441 0.00096 0.00030 0.00115 0.00145 2.65586 R2 2.64074 0.00002 -0.00041 0.00164 0.00124 2.64197 R3 2.07133 0.00072 -0.00014 0.00261 0.00246 2.07379 R4 2.65440 0.00097 0.00030 0.00115 0.00146 2.65586 R5 2.06503 -0.00096 -0.00010 -0.00231 -0.00241 2.06262 R6 2.64075 0.00001 -0.00041 0.00164 0.00123 2.64198 R7 2.07133 0.00072 -0.00014 0.00261 0.00246 2.07379 R8 2.86319 -0.00010 0.00068 -0.00321 -0.00253 2.86066 R9 2.07156 0.00036 -0.00014 0.00159 0.00144 2.07300 R10 2.86320 -0.00010 0.00068 -0.00322 -0.00254 2.86067 R11 2.07156 0.00036 -0.00014 0.00159 0.00144 2.07300 R12 2.29469 0.00157 -0.00037 0.00770 0.00733 2.30202 A1 2.13406 -0.00071 -0.00021 -0.00215 -0.00236 2.13170 A2 2.03671 0.00192 0.00015 0.01058 0.01073 2.04744 A3 2.11242 -0.00121 0.00006 -0.00843 -0.00837 2.10405 A4 2.09989 0.00078 0.00050 0.00191 0.00241 2.10230 A5 2.09164 -0.00039 -0.00025 -0.00095 -0.00120 2.09044 A6 2.09166 -0.00039 -0.00025 -0.00096 -0.00121 2.09045 A7 2.13406 -0.00071 -0.00021 -0.00215 -0.00236 2.13170 A8 2.03672 0.00192 0.00015 0.01057 0.01072 2.04744 A9 2.11241 -0.00121 0.00006 -0.00842 -0.00836 2.10404 A10 2.09588 -0.00006 -0.00011 -0.00004 -0.00015 2.09574 A11 2.04353 -0.00206 0.00010 -0.01305 -0.01295 2.03058 A12 2.14377 0.00212 0.00001 0.01309 0.01310 2.15687 A13 2.09588 -0.00006 -0.00011 -0.00004 -0.00015 2.09574 A14 2.04354 -0.00206 0.00010 -0.01306 -0.01296 2.03058 A15 2.14376 0.00212 0.00001 0.01310 0.01310 2.15687 A16 2.00660 0.00076 0.00013 0.00247 0.00260 2.00920 A17 2.13830 -0.00038 -0.00007 -0.00124 -0.00130 2.13700 A18 2.13829 -0.00038 -0.00007 -0.00123 -0.00130 2.13699 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D14 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D17 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D18 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14156 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D21 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D22 -3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14156 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.020328 0.001800 NO RMS Displacement 0.006243 0.001200 NO Predicted change in Energy=-1.006861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219888 -0.677893 -0.000003 2 6 0 0.000021 -1.375769 -0.000005 3 6 0 1.219908 -0.677858 -0.000003 4 6 0 1.277554 0.719028 -0.000001 5 6 0 -1.277574 0.718989 -0.000001 6 5 0 -0.000021 1.531052 -0.000012 7 1 0 -0.000044 2.749228 -0.000045 8 1 0 2.279852 1.164870 -0.000002 9 1 0 2.141142 -1.274195 0.000000 10 1 0 0.000034 -2.467260 -0.000009 11 1 0 -2.141102 -1.274260 -0.000001 12 1 0 -2.279883 1.164807 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405422 0.000000 3 C 2.439796 1.405419 0.000000 4 C 2.861574 2.453623 1.398076 0.000000 5 C 1.398073 2.453622 2.861573 2.555129 0.000000 6 B 2.523393 2.906821 2.523393 1.513797 1.513799 7 H 3.637743 4.124997 3.637747 2.398743 2.398740 8 H 3.955244 3.413572 2.125825 1.096985 3.585260 9 H 3.413517 2.143529 1.097401 2.172262 3.957323 10 H 2.165651 1.091491 2.165652 3.432854 3.432851 11 H 1.097402 2.143528 3.413515 3.957324 2.172263 12 H 2.125825 3.413574 3.955243 3.585258 1.096985 6 7 8 9 10 6 B 0.000000 7 H 1.218176 0.000000 8 H 2.309093 2.776349 0.000000 9 H 3.529021 4.557698 2.443006 0.000000 10 H 3.998312 5.216488 4.288349 2.451071 0.000000 11 H 3.529024 4.557696 5.049177 4.282244 2.451064 12 H 2.309092 2.776339 4.559734 5.049177 4.288348 11 12 11 H 0.000000 12 H 2.443012 0.000000 Stoichiometry C5H6B(1-) 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 -1.219899 0.676836 -0.000002 2 6 0 0.000000 1.374731 0.000000 3 6 0 1.219897 0.676839 -0.000002 4 6 0 1.277565 -0.720047 -0.000004 5 6 0 -1.277564 -0.720047 -0.000004 6 5 0 0.000001 -1.532090 0.000007 7 1 0 -0.000003 -2.750266 0.000040 8 1 0 2.279869 -1.165874 -0.000003 9 1 0 2.141122 1.273189 -0.000004 10 1 0 -0.000003 2.466222 0.000004 11 1 0 -2.141122 1.273190 -0.000004 12 1 0 -2.279866 -1.165879 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117938 5.3419793 2.7127790 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 21 beta electrons nuclear repulsion energy 188.3915587998 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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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) = -219.020520142 A.U. after 9 cycles Convg = 0.9887D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 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 -0.000051653 -0.000842637 0.000000538 2 6 -0.000001289 0.000168143 -0.000000016 3 6 0.000053019 -0.000840262 0.000000549 4 6 0.000176912 0.001014722 -0.000000719 5 6 -0.000176393 0.001016754 -0.000000696 6 5 -0.000000779 -0.000262733 -0.000000498 7 1 0.000000244 0.000106764 0.000000953 8 1 0.000155682 -0.000595195 -0.000000034 9 1 -0.000076389 0.000411086 -0.000000053 10 1 0.000000254 0.000007402 0.000000069 11 1 0.000076192 0.000411441 -0.000000051 12 1 -0.000155800 -0.000595486 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016754 RMS 0.000363756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000668657 RMS 0.000218899 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-04 DEPred=-1.01D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 3.43D-02 DXNew= 7.3509D-01 1.0283D-01 Trust test= 1.21D+00 RLast= 3.43D-02 DXMaxT set to 4.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00633 0.00991 0.01338 0.01490 0.01821 Eigenvalues --- 0.01922 0.01989 0.02135 0.02173 0.11240 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16121 Eigenvalues --- 0.22000 0.22000 0.23305 0.24958 0.27427 Eigenvalues --- 0.27780 0.34927 0.34932 0.34960 0.35138 Eigenvalues --- 0.35828 0.41537 0.41971 0.47006 0.50083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.99869049D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26836 -0.26836 Iteration 1 RMS(Cart)= 0.00242508 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65586 -0.00007 0.00039 -0.00083 -0.00044 2.65542 R2 2.64197 0.00034 0.00033 0.00095 0.00129 2.64326 R3 2.07379 -0.00029 0.00066 -0.00148 -0.00082 2.07297 R4 2.65586 -0.00007 0.00039 -0.00083 -0.00044 2.65542 R5 2.06262 -0.00001 -0.00065 0.00061 -0.00004 2.06258 R6 2.64198 0.00034 0.00033 0.00095 0.00128 2.64326 R7 2.07379 -0.00029 0.00066 -0.00148 -0.00082 2.07297 R8 2.86066 0.00024 -0.00068 0.00113 0.00045 2.86111 R9 2.07300 -0.00010 0.00039 -0.00057 -0.00018 2.07282 R10 2.86067 0.00024 -0.00068 0.00113 0.00044 2.86111 R11 2.07300 -0.00010 0.00039 -0.00057 -0.00018 2.07282 R12 2.30202 0.00011 0.00197 -0.00079 0.00117 2.30319 A1 2.13170 0.00009 -0.00063 0.00123 0.00060 2.13230 A2 2.04744 0.00027 0.00288 -0.00032 0.00256 2.04999 A3 2.10405 -0.00036 -0.00225 -0.00091 -0.00315 2.10090 A4 2.10230 -0.00001 0.00065 -0.00112 -0.00047 2.10183 A5 2.09044 0.00000 -0.00032 0.00056 0.00024 2.09068 A6 2.09045 0.00000 -0.00032 0.00056 0.00023 2.09068 A7 2.13170 0.00009 -0.00063 0.00123 0.00060 2.13230 A8 2.04744 0.00027 0.00288 -0.00033 0.00255 2.04999 A9 2.10404 -0.00036 -0.00224 -0.00090 -0.00315 2.10089 A10 2.09574 -0.00008 -0.00004 -0.00029 -0.00033 2.09541 A11 2.03058 -0.00059 -0.00348 -0.00194 -0.00541 2.02517 A12 2.15687 0.00067 0.00352 0.00222 0.00574 2.16261 A13 2.09574 -0.00008 -0.00004 -0.00029 -0.00033 2.09541 A14 2.03058 -0.00059 -0.00348 -0.00194 -0.00541 2.02517 A15 2.15687 0.00067 0.00352 0.00222 0.00574 2.16261 A16 2.00920 -0.00003 0.00070 -0.00077 -0.00007 2.00912 A17 2.13700 0.00001 -0.00035 0.00038 0.00003 2.13703 A18 2.13699 0.00001 -0.00035 0.00039 0.00004 2.13703 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 D6 3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14159 D7 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D8 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D9 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D12 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D13 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 D14 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D15 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D16 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D17 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D18 -3.14156 0.00000 0.00002 -0.00013 -0.00011 3.14152 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 0.00002 0.00000 0.00001 -0.00009 -0.00008 -0.00006 D21 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00002 D22 3.14156 0.00000 -0.00002 0.00013 0.00011 -3.14152 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 -0.00002 0.00000 -0.00001 0.00009 0.00008 0.00006 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.009554 0.001800 NO RMS Displacement 0.002425 0.001200 NO Predicted change in Energy=-9.837552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219522 -0.677771 -0.000006 2 6 0 0.000020 -1.375817 0.000007 3 6 0 1.219542 -0.677736 -0.000006 4 6 0 1.277723 0.719807 -0.000027 5 6 0 -1.277744 0.719769 -0.000027 6 5 0 -0.000022 1.532006 -0.000024 7 1 0 -0.000042 2.750804 0.000035 8 1 0 2.282492 1.159816 -0.000030 9 1 0 2.142070 -1.271269 0.000002 10 1 0 0.000036 -2.467289 0.000023 11 1 0 -2.142033 -1.271333 0.000001 12 1 0 -2.282525 1.159751 -0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405187 0.000000 3 C 2.439064 1.405187 0.000000 4 C 2.861723 2.454418 1.398754 0.000000 5 C 1.398753 2.454417 2.861723 2.555467 0.000000 6 B 2.523945 2.907823 2.523944 1.514034 1.514035 7 H 3.638991 4.126621 3.638992 2.399506 2.399505 8 H 3.954849 3.411614 2.122843 1.096890 3.587328 9 H 3.413582 2.144600 1.096969 2.170595 3.957191 10 H 2.165570 1.091472 2.165570 3.433666 3.433666 11 H 1.096969 2.144600 3.413582 3.957192 2.170595 12 H 2.122843 3.411615 3.954849 3.587327 1.096890 6 7 8 9 10 6 B 0.000000 7 H 1.218798 0.000000 8 H 2.312660 2.782301 0.000000 9 H 3.528018 4.556941 2.435138 0.000000 10 H 3.999295 5.218092 4.285498 2.453319 0.000000 11 H 3.528019 4.556940 5.048456 4.284103 2.453318 12 H 2.312659 2.782297 4.565017 5.048455 4.285499 11 12 11 H 0.000000 12 H 2.435140 0.000000 Stoichiometry C5H6B(1-) 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 -1.219533 0.677020 -0.000006 2 6 0 -0.000002 1.375086 -0.000018 3 6 0 1.219531 0.677024 -0.000006 4 6 0 1.277735 -0.720518 0.000015 5 6 0 -1.277732 -0.720521 0.000016 6 5 0 0.000003 -1.532737 0.000013 7 1 0 0.000003 -2.751535 -0.000046 8 1 0 2.282511 -1.160510 0.000018 9 1 0 2.142049 1.270573 -0.000013 10 1 0 -0.000004 2.466558 -0.000034 11 1 0 -2.142053 1.270567 -0.000013 12 1 0 -2.282506 -1.160519 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5102425 5.3407784 2.7120936 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 21 beta electrons nuclear repulsion energy 188.3723223441 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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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) = -219.020530451 A.U. after 8 cycles Convg = 0.1995D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 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 0.000002984 -0.000036209 -0.000000898 2 6 -0.000000205 -0.000033175 -0.000000214 3 6 -0.000002722 -0.000035724 -0.000000902 4 6 0.000049350 0.000074653 0.000000740 5 6 -0.000049284 0.000075205 0.000000728 6 5 -0.000000196 0.000165360 0.000002479 7 1 0.000000095 -0.000135118 -0.000002374 8 1 -0.000033625 -0.000051804 0.000000172 9 1 -0.000036054 0.000024219 -0.000000019 10 1 0.000000048 -0.000019781 0.000000128 11 1 0.000036023 0.000024307 -0.000000019 12 1 0.000033586 -0.000051933 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165360 RMS 0.000046314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000135118 RMS 0.000028507 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= -1.03D-05 DEPred=-9.84D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 7.3509D-01 3.8598D-02 Trust test= 1.05D+00 RLast= 1.29D-02 DXMaxT set to 4.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00633 0.00992 0.01332 0.01484 0.01821 Eigenvalues --- 0.01923 0.01989 0.02135 0.02172 0.10745 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16138 Eigenvalues --- 0.22000 0.22011 0.23446 0.25280 0.27427 Eigenvalues --- 0.27569 0.34932 0.34943 0.34960 0.35078 Eigenvalues --- 0.35663 0.41536 0.42110 0.47006 0.50091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.79091903D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12452 -0.15723 0.03271 Iteration 1 RMS(Cart)= 0.00017244 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65542 -0.00002 -0.00010 0.00006 -0.00004 2.65537 R2 2.64326 0.00004 0.00012 -0.00002 0.00010 2.64336 R3 2.07297 -0.00004 -0.00018 0.00006 -0.00013 2.07284 R4 2.65542 -0.00002 -0.00010 0.00006 -0.00004 2.65537 R5 2.06258 0.00002 0.00007 -0.00002 0.00005 2.06263 R6 2.64326 0.00004 0.00012 -0.00002 0.00010 2.64336 R7 2.07297 -0.00004 -0.00018 0.00006 -0.00013 2.07284 R8 2.86111 0.00002 0.00014 -0.00008 0.00006 2.86117 R9 2.07282 -0.00005 -0.00007 -0.00009 -0.00016 2.07267 R10 2.86111 0.00002 0.00014 -0.00008 0.00006 2.86117 R11 2.07282 -0.00005 -0.00007 -0.00009 -0.00016 2.07267 R12 2.30319 -0.00014 -0.00009 -0.00046 -0.00056 2.30264 A1 2.13230 0.00003 0.00015 0.00000 0.00015 2.13245 A2 2.04999 -0.00001 -0.00003 0.00003 0.00000 2.04999 A3 2.10090 -0.00002 -0.00012 -0.00003 -0.00014 2.10075 A4 2.10183 -0.00004 -0.00014 -0.00007 -0.00021 2.10162 A5 2.09068 0.00002 0.00007 0.00004 0.00010 2.09078 A6 2.09068 0.00002 0.00007 0.00004 0.00010 2.09078 A7 2.13230 0.00003 0.00015 0.00000 0.00015 2.13245 A8 2.04999 -0.00001 -0.00003 0.00003 0.00000 2.04999 A9 2.10089 -0.00002 -0.00012 -0.00002 -0.00014 2.10075 A10 2.09541 0.00000 -0.00004 0.00006 0.00003 2.09544 A11 2.02517 -0.00004 -0.00025 -0.00010 -0.00035 2.02481 A12 2.16261 0.00003 0.00029 0.00004 0.00033 2.16294 A13 2.09541 0.00000 -0.00004 0.00006 0.00003 2.09544 A14 2.02517 -0.00004 -0.00025 -0.00010 -0.00035 2.02481 A15 2.16261 0.00003 0.00029 0.00004 0.00033 2.16293 A16 2.00912 -0.00003 -0.00009 -0.00004 -0.00014 2.00898 A17 2.13703 0.00002 0.00005 0.00002 0.00007 2.13710 A18 2.13703 0.00002 0.00005 0.00002 0.00007 2.13710 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D6 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D7 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D8 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D14 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D15 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D16 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D17 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D18 3.14152 0.00000 -0.00002 0.00024 0.00022 -3.14144 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D20 -0.00006 0.00000 -0.00001 0.00019 0.00018 0.00013 D21 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D22 -3.14152 0.00000 0.00002 -0.00024 -0.00022 3.14144 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D24 0.00006 0.00000 0.00001 -0.00020 -0.00018 -0.00013 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-9.251426D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,11) 1.097 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4052 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,9) 1.097 -DE/DX = 0.0 ! ! R8 R(4,6) 1.514 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0969 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.514 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0969 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.2188 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 122.1717 -DE/DX = 0.0 ! ! A2 A(2,1,11) 117.4559 -DE/DX = 0.0 ! ! A3 A(5,1,11) 120.3725 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4261 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.7869 -DE/DX = 0.0 ! ! A6 A(3,2,10) 119.787 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1717 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.4559 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.3724 -DE/DX = 0.0 ! ! A10 A(3,4,6) 120.0582 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.0335 -DE/DX = 0.0 ! ! A12 A(6,4,8) 123.9083 -DE/DX = 0.0 ! ! A13 A(1,5,6) 120.0582 -DE/DX = 0.0 ! ! A14 A(1,5,12) 116.0336 -DE/DX = 0.0 ! ! A15 A(6,5,12) 123.9082 -DE/DX = 0.0 ! ! A16 A(4,6,5) 115.1142 -DE/DX = 0.0 ! ! A17 A(4,6,7) 122.443 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.4428 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 179.9998 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0006 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 180.0003 -DE/DX = 0.0 ! ! D7 D(11,1,5,6) -180.0006 -DE/DX = 0.0 ! ! D8 D(11,1,5,12) 0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9998 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) -180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,6) 0.0006 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) -180.0003 -DE/DX = 0.0 ! ! D15 D(9,3,4,6) 180.0006 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) -0.0003 -DE/DX = 0.0 ! ! D17 D(3,4,6,5) -0.0013 -DE/DX = 0.0 ! ! D18 D(3,4,6,7) -180.0043 -DE/DX = 0.0 ! ! D19 D(8,4,6,5) 179.9997 -DE/DX = 0.0 ! ! D20 D(8,4,6,7) -0.0033 -DE/DX = 0.0 ! ! D21 D(1,5,6,4) 0.0013 -DE/DX = 0.0 ! ! D22 D(1,5,6,7) 180.0043 -DE/DX = 0.0 ! ! D23 D(12,5,6,4) -179.9997 -DE/DX = 0.0 ! ! D24 D(12,5,6,7) 0.0033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219522 -0.677771 -0.000006 2 6 0 0.000020 -1.375817 0.000007 3 6 0 1.219542 -0.677736 -0.000006 4 6 0 1.277723 0.719807 -0.000027 5 6 0 -1.277744 0.719769 -0.000027 6 5 0 -0.000022 1.532006 -0.000024 7 1 0 -0.000042 2.750804 0.000035 8 1 0 2.282492 1.159816 -0.000030 9 1 0 2.142070 -1.271269 0.000002 10 1 0 0.000036 -2.467289 0.000023 11 1 0 -2.142033 -1.271333 0.000001 12 1 0 -2.282525 1.159751 -0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405187 0.000000 3 C 2.439064 1.405187 0.000000 4 C 2.861723 2.454418 1.398754 0.000000 5 C 1.398753 2.454417 2.861723 2.555467 0.000000 6 B 2.523945 2.907823 2.523944 1.514034 1.514035 7 H 3.638991 4.126621 3.638992 2.399506 2.399505 8 H 3.954849 3.411614 2.122843 1.096890 3.587328 9 H 3.413582 2.144600 1.096969 2.170595 3.957191 10 H 2.165570 1.091472 2.165570 3.433666 3.433666 11 H 1.096969 2.144600 3.413582 3.957192 2.170595 12 H 2.122843 3.411615 3.954849 3.587327 1.096890 6 7 8 9 10 6 B 0.000000 7 H 1.218798 0.000000 8 H 2.312660 2.782301 0.000000 9 H 3.528018 4.556941 2.435138 0.000000 10 H 3.999295 5.218092 4.285498 2.453319 0.000000 11 H 3.528019 4.556940 5.048456 4.284103 2.453318 12 H 2.312659 2.782297 4.565017 5.048455 4.285499 11 12 11 H 0.000000 12 H 2.435140 0.000000 Stoichiometry C5H6B(1-) 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 -1.219533 0.677020 -0.000006 2 6 0 -0.000002 1.375086 -0.000018 3 6 0 1.219531 0.677024 -0.000006 4 6 0 1.277735 -0.720518 0.000015 5 6 0 -1.277732 -0.720521 0.000016 6 5 0 0.000003 -1.532737 0.000013 7 1 0 0.000003 -2.751535 -0.000046 8 1 0 2.282511 -1.160510 0.000018 9 1 0 2.142049 1.270573 -0.000013 10 1 0 -0.000004 2.466558 -0.000034 11 1 0 -2.142053 1.270567 -0.000013 12 1 0 -2.282506 -1.160519 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5102425 5.3407784 2.7120936 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98371 -9.98370 -9.97445 -9.94512 -9.94510 Alpha occ. eigenvalues -- -6.47353 -0.60438 -0.51956 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28948 -0.20933 -0.20376 -0.18997 Alpha occ. eigenvalues -- -0.16884 -0.13211 -0.09167 -0.08374 -0.03495 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23248 0.26832 0.31516 0.33510 Alpha virt. eigenvalues -- 0.35286 0.35781 0.37026 0.41011 0.45223 Alpha virt. eigenvalues -- 0.48958 0.50923 0.51672 0.61212 0.61779 Alpha virt. eigenvalues -- 0.67920 0.69096 0.73806 0.76094 0.78824 Alpha virt. eigenvalues -- 0.80227 0.80419 0.81752 0.82599 0.83742 Alpha virt. eigenvalues -- 0.85613 0.86862 0.93699 0.98933 1.00620 Alpha virt. eigenvalues -- 1.01160 1.03234 1.03472 1.05599 1.11351 Alpha virt. eigenvalues -- 1.13412 1.16342 1.18814 1.26624 1.28278 Alpha virt. eigenvalues -- 1.30646 1.39431 1.39746 1.40916 1.48830 Alpha virt. eigenvalues -- 1.55974 1.58320 1.61775 1.62223 1.63728 Alpha virt. eigenvalues -- 1.75577 1.84659 1.86810 2.00399 2.06999 Alpha virt. eigenvalues -- 2.07255 2.08983 2.11649 2.11766 2.15275 Alpha virt. eigenvalues -- 2.18613 2.20393 2.28181 2.36349 2.45620 Alpha virt. eigenvalues -- 2.48194 2.50350 2.52051 2.52997 2.53652 Alpha virt. eigenvalues -- 2.58791 2.59181 2.60323 2.66645 2.66843 Alpha virt. eigenvalues -- 2.67677 2.73894 2.74832 2.77910 2.81026 Alpha virt. eigenvalues -- 2.88090 2.91975 2.93095 3.13317 3.19469 Alpha virt. eigenvalues -- 3.24183 3.31646 3.41487 3.42248 3.50865 Alpha virt. eigenvalues -- 3.61994 3.66281 3.86825 4.07548 4.38385 Alpha virt. eigenvalues -- 4.41713 4.61098 4.68163 4.95135 Beta occ. eigenvalues -- -9.98371 -9.98370 -9.97445 -9.94512 -9.94510 Beta occ. eigenvalues -- -6.47353 -0.60438 -0.51956 -0.46083 -0.36649 Beta occ. eigenvalues -- -0.32170 -0.28948 -0.20933 -0.20376 -0.18997 Beta occ. eigenvalues -- -0.16884 -0.13211 -0.09167 -0.08374 -0.03495 Beta occ. eigenvalues -- 0.01095 Beta virt. eigenvalues -- 0.21472 0.23248 0.26832 0.31516 0.33510 Beta virt. eigenvalues -- 0.35286 0.35781 0.37026 0.41011 0.45223 Beta virt. eigenvalues -- 0.48958 0.50923 0.51672 0.61212 0.61779 Beta virt. eigenvalues -- 0.67920 0.69096 0.73806 0.76094 0.78824 Beta virt. eigenvalues -- 0.80227 0.80419 0.81752 0.82599 0.83742 Beta virt. eigenvalues -- 0.85613 0.86862 0.93699 0.98933 1.00620 Beta virt. eigenvalues -- 1.01160 1.03234 1.03472 1.05599 1.11351 Beta virt. eigenvalues -- 1.13412 1.16342 1.18814 1.26624 1.28278 Beta virt. eigenvalues -- 1.30646 1.39431 1.39746 1.40916 1.48830 Beta virt. eigenvalues -- 1.55974 1.58320 1.61775 1.62223 1.63728 Beta virt. eigenvalues -- 1.75577 1.84659 1.86810 2.00399 2.06999 Beta virt. eigenvalues -- 2.07255 2.08983 2.11649 2.11766 2.15275 Beta virt. eigenvalues -- 2.18613 2.20393 2.28181 2.36349 2.45620 Beta virt. eigenvalues -- 2.48194 2.50350 2.52051 2.52997 2.53652 Beta virt. eigenvalues -- 2.58791 2.59181 2.60323 2.66645 2.66843 Beta virt. eigenvalues -- 2.67677 2.73894 2.74832 2.77910 2.81026 Beta virt. eigenvalues -- 2.88090 2.91975 2.93095 3.13317 3.19469 Beta virt. eigenvalues -- 3.24183 3.31646 3.41487 3.42248 3.50865 Beta virt. eigenvalues -- 3.61994 3.66281 3.86825 4.07548 4.38385 Beta virt. eigenvalues -- 4.41713 4.61098 4.68163 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860405 0.528427 -0.039751 -0.031097 0.574400 -0.017400 2 C 0.528427 4.990273 0.528428 -0.037436 -0.037436 -0.078093 3 C -0.039751 0.528428 4.860405 0.574399 -0.031097 -0.017400 4 C -0.031097 -0.037436 0.574399 4.812626 -0.011736 0.559763 5 C 0.574400 -0.037436 -0.031097 -0.011736 4.812626 0.559762 6 B -0.017400 -0.078093 -0.017400 0.559763 0.559762 3.844469 7 H 0.001130 0.001587 0.001130 -0.026259 -0.026259 0.320834 8 H 0.000828 0.008775 -0.043549 0.310691 0.003113 -0.060610 9 H 0.007303 -0.070263 0.322496 -0.052684 0.000213 0.009120 10 H -0.054929 0.340013 -0.054929 0.006203 0.006203 0.000675 11 H 0.322496 -0.070263 0.007303 0.000213 -0.052684 0.009120 12 H -0.043549 0.008775 0.000828 0.003113 0.310691 -0.060610 7 8 9 10 11 12 1 C 0.001130 0.000828 0.007303 -0.054929 0.322496 -0.043549 2 C 0.001587 0.008775 -0.070263 0.340013 -0.070263 0.008775 3 C 0.001130 -0.043549 0.322496 -0.054929 0.007303 0.000828 4 C -0.026259 0.310691 -0.052684 0.006203 0.000213 0.003113 5 C -0.026259 0.003113 0.000213 0.006203 -0.052684 0.310691 6 B 0.320834 -0.060610 0.009120 0.000675 0.009120 -0.060610 7 H 0.957735 -0.002389 -0.000189 0.000012 -0.000189 -0.002389 8 H -0.002389 0.840671 -0.016094 -0.000282 0.000018 -0.000154 9 H -0.000189 -0.016094 0.836408 -0.009965 -0.000270 0.000018 10 H 0.000012 -0.000282 -0.009965 0.803738 -0.009965 -0.000282 11 H -0.000189 0.000018 -0.000270 -0.009965 0.836409 -0.016094 12 H -0.002389 -0.000154 0.000018 -0.000282 -0.016094 0.840671 Mulliken atomic charges: 1 1 C -0.108263 2 C -0.112787 3 C -0.108263 4 C -0.107795 5 C -0.107795 6 B -0.069630 7 H -0.224755 8 H -0.041018 9 H -0.026093 10 H -0.026490 11 H -0.026093 12 H -0.041018 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134355 2 C -0.139277 3 C -0.134355 4 C -0.148813 5 C -0.148813 6 B -0.294385 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 B 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 498.8938 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.8459 Z= 0.0000 Tot= 2.8459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8551 YY= -49.9625 ZZ= -41.9733 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4085 YY= -4.6988 ZZ= 3.2903 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 28.3951 ZZZ= -0.0001 XYY= 0.0000 XXY= 4.6389 XXZ= -0.0001 XZZ= 0.0000 YZZ= 2.6211 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7566 YYYY= -431.1526 ZZZZ= -47.1657 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0007 ZZZX= 0.0000 ZZZY= 0.0014 XXYY= -124.8726 XXZZ= -70.9416 YYZZ= -73.2488 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883723223441D+02 E-N=-1.338263817750D+03 KE= 3.253999716572D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 B(11) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP77|FOpt|UB3LYP|6-31G(d,p)|C5H6B1(1-)|KM1710|19-Nov-20 12|0||# opt ub3lyp/6-31g(d,p) geom=connectivity||boratabenzene optimiz ation||-1,1|C,-1.2195220293,-0.6777713419,-0.0000057874|C,0.0000204717 ,-1.3758169298,0.0000068756|C,1.2195420158,-0.6777356752,-0.0000055373 |C,1.2777233111,0.7198073992,-0.0000270314|C,-1.2777436281,0.719769363 ,-0.0000272517|B,-0.0000219546,1.5320060767,-0.0000240604|H,-0.0000416 521,2.7508035755,0.000034594|H,2.2824922052,1.1598163592,-0.0000300098 |H,2.1420703939,-1.2712692778,0.0000017155|H,0.0000360063,-2.467288577 1,0.0000227746|H,-2.1420325308,-1.2713327954,0.00000127|H,-2.282524609 2,1.1597508236,-0.0000305518||Version=EM64W-G09RevC.01|State=1-A|HF=-2 19.0205305|S2=0.|S2-1=0.|S2A=0.|RMSD=1.995e-009|RMSF=4.631e-005|Dipole =0.0000161,-1.1196567,0.0000002|Quadrupole=1.047197,-3.4934647,2.44626 77,0.0000657,0.,-0.0000324|PG=C01 [X(C5H6B1)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 5 minutes 28.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 22:06:57 2012.