Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Borata benzene\KN_boratabenzene_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Boratabenzene Optimisation -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.27108 0.45181 0. C 1.82161 1.65956 0. C 1.12396 2.86807 -0.0012 C -0.27087 2.86799 -0.00168 C -0.96847 1.65978 -0.00068 H -0.82084 -0.50051 0.00045 H 1.67358 -0.50071 0.00132 H 2.92129 1.65964 0.00063 H 1.67416 3.82021 -0.00126 H -0.82099 3.82027 -0.00263 H -2.06807 1.65997 -0.00086 B 1.12408 0.45181 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3948 estimate D2E/DX2 ! ! R2 R(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3952 estimate D2E/DX2 ! ! R4 R(2,3) 1.3954 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(2,12) 1.3947 estimate D2E/DX2 ! ! R7 R(3,4) 1.3948 estimate D2E/DX2 ! ! R8 R(3,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,5) 1.3951 estimate D2E/DX2 ! ! R10 R(4,10) 1.0998 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(7,12) 1.0997 estimate D2E/DX2 ! ! A1 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A2 A(5,1,12) 119.9985 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.9972 estimate D2E/DX2 ! ! A4 A(3,2,8) 119.993 estimate D2E/DX2 ! ! A5 A(3,2,12) 119.9942 estimate D2E/DX2 ! ! A6 A(8,2,12) 120.0128 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.994 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9811 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0249 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0047 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(1,12,2) 120.0086 estimate D2E/DX2 ! ! A17 A(1,12,7) 119.9808 estimate D2E/DX2 ! ! A18 A(2,12,7) 120.0106 estimate D2E/DX2 ! ! D1 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D2 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D3 D(12,1,5,4) 0.0149 estimate D2E/DX2 ! ! D4 D(12,1,5,11) 179.9892 estimate D2E/DX2 ! ! D5 D(5,1,12,2) 0.0323 estimate D2E/DX2 ! ! D6 D(5,1,12,7) 179.9532 estimate D2E/DX2 ! ! D7 D(6,1,12,2) -179.9729 estimate D2E/DX2 ! ! D8 D(6,1,12,7) -0.052 estimate D2E/DX2 ! ! D9 D(8,2,3,4) -179.9846 estimate D2E/DX2 ! ! D10 D(8,2,3,9) -0.0151 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 0.0341 estimate D2E/DX2 ! ! D12 D(12,2,3,9) -179.9964 estimate D2E/DX2 ! ! D13 D(3,2,12,1) -0.0568 estimate D2E/DX2 ! ! D14 D(3,2,12,7) -179.9777 estimate D2E/DX2 ! ! D15 D(8,2,12,1) 179.9619 estimate D2E/DX2 ! ! D16 D(8,2,12,7) 0.041 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0131 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,3,4,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,3,4,10) 0.0311 estimate D2E/DX2 ! ! D21 D(3,4,5,1) -0.0376 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 179.9881 estimate D2E/DX2 ! ! D23 D(10,4,5,1) 179.975 estimate D2E/DX2 ! ! D24 D(10,4,5,11) 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 -0.271084 0.451807 0.000000 2 6 0 1.821614 1.659558 0.000000 3 6 0 1.123960 2.868067 -0.001199 4 6 0 -0.270865 2.867989 -0.001678 5 6 0 -0.968466 1.659783 -0.000682 6 1 0 -0.820843 -0.500510 0.000450 7 1 0 1.673584 -0.500706 0.001315 8 1 0 2.921294 1.659638 0.000634 9 1 0 1.674160 3.820210 -0.001258 10 1 0 -0.820987 3.820270 -0.002631 11 1 0 -2.068070 1.659966 -0.000862 12 5 0 1.124076 0.451807 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416205 0.000000 3 C 2.790065 1.395427 0.000000 4 C 2.416183 2.416356 1.394825 0.000000 5 C 1.394829 2.790080 2.416236 1.395138 0.000000 6 H 1.099610 3.412986 3.889675 3.413102 2.165331 7 H 2.165414 2.165330 3.413316 3.889601 3.412938 8 H 3.413229 1.099680 2.165806 3.413209 3.889760 9 H 3.889745 2.165678 1.099680 2.165606 3.413344 10 H 3.413055 3.413506 2.165528 1.099761 2.165516 11 H 2.165365 3.889684 3.412999 2.165471 1.099604 12 B 1.395160 1.394712 2.416260 2.789946 2.416183 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 2.165553 1.099655 2.165375 3.413024 3.889707 11 12 11 H 0.000000 12 B 3.413128 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 1.207699 0.732168 -0.000011 2 6 0 -1.208506 0.731024 0.000178 3 6 0 -1.207680 -0.664403 -0.000078 4 6 0 0.000760 -1.360973 -0.000180 5 6 0 1.208556 -0.662661 0.000250 6 1 0 2.159610 1.282630 -0.000007 7 1 0 -0.001329 2.528628 0.000184 8 1 0 -2.161249 1.280184 0.000515 9 1 0 -2.159886 -1.214493 0.000310 10 1 0 0.001745 -2.460733 -0.000389 11 1 0 2.161102 -1.212011 0.000367 12 5 0 -0.000993 1.428973 -0.000388 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8140930 5.6864694 2.8747867 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 193.2962198376 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.21D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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) = -218.915107869 A.U. after 18 cycles NFock= 18 Conv=0.75D-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 -- -10.22308 -10.19765 -10.19760 -10.16506 -10.16495 Alpha occ. eigenvalues -- -6.67035 -0.84501 -0.73992 -0.70198 -0.59216 Alpha occ. eigenvalues -- -0.54684 -0.51429 -0.42674 -0.41980 -0.41489 Alpha occ. eigenvalues -- -0.39701 -0.37234 -0.31166 -0.30175 -0.25748 Alpha occ. eigenvalues -- -0.24634 Alpha virt. eigenvalues -- -0.00825 0.01462 0.08570 0.14103 0.15147 Alpha virt. eigenvalues -- 0.16795 0.17372 0.17602 0.24611 0.27823 Alpha virt. eigenvalues -- 0.29215 0.30439 0.31975 0.40416 0.40904 Alpha virt. eigenvalues -- 0.45161 0.45970 0.52310 0.54374 0.57909 Alpha virt. eigenvalues -- 0.58993 0.59213 0.60212 0.64498 0.65779 Alpha virt. eigenvalues -- 0.69280 0.69809 0.73638 0.79696 0.80862 Alpha virt. eigenvalues -- 0.82171 0.83330 0.83947 0.87864 0.91065 Alpha virt. eigenvalues -- 0.92058 1.00829 1.06456 1.07367 1.09148 Alpha virt. eigenvalues -- 1.12276 1.16844 1.17040 1.20548 1.27955 Alpha virt. eigenvalues -- 1.33878 1.36151 1.40210 1.40968 1.41407 Alpha virt. eigenvalues -- 1.53377 1.65470 1.70412 1.86109 1.88814 Alpha virt. eigenvalues -- 1.91896 1.92681 1.93116 1.93225 1.99220 Alpha virt. eigenvalues -- 2.00123 2.02447 2.05305 2.20047 2.28869 Alpha virt. eigenvalues -- 2.30984 2.33339 2.35195 2.36646 2.39012 Alpha virt. eigenvalues -- 2.39098 2.39472 2.41065 2.45492 2.47760 Alpha virt. eigenvalues -- 2.47882 2.53403 2.56863 2.57446 2.62273 Alpha virt. eigenvalues -- 2.74615 2.77597 2.82085 2.97332 3.02856 Alpha virt. eigenvalues -- 3.06364 3.20114 3.21976 3.24786 3.33182 Alpha virt. eigenvalues -- 3.48589 3.50875 3.65169 3.97191 4.18565 Alpha virt. eigenvalues -- 4.20439 4.43608 4.47712 4.77873 Beta occ. eigenvalues -- -10.21690 -10.19936 -10.19931 -10.16141 -10.16132 Beta occ. eigenvalues -- -6.66797 -0.83667 -0.73696 -0.68520 -0.58526 Beta occ. eigenvalues -- -0.54142 -0.51081 -0.42281 -0.41523 -0.41410 Beta occ. eigenvalues -- -0.39274 -0.34654 -0.30662 -0.29954 -0.24774 Beta virt. eigenvalues -- -0.15599 0.01151 0.04030 0.08744 0.14125 Beta virt. eigenvalues -- 0.15510 0.17538 0.17849 0.19049 0.25618 Beta virt. eigenvalues -- 0.28041 0.29696 0.30617 0.32319 0.40735 Beta virt. eigenvalues -- 0.41119 0.46360 0.46892 0.52692 0.55794 Beta virt. eigenvalues -- 0.58153 0.59572 0.59889 0.60283 0.66256 Beta virt. eigenvalues -- 0.66751 0.70390 0.70566 0.74887 0.80023 Beta virt. eigenvalues -- 0.80872 0.82505 0.83551 0.84229 0.88509 Beta virt. eigenvalues -- 0.91412 0.92216 1.00857 1.06901 1.07906 Beta virt. eigenvalues -- 1.09765 1.12435 1.18713 1.18753 1.20946 Beta virt. eigenvalues -- 1.28555 1.34895 1.37579 1.40610 1.41480 Beta virt. eigenvalues -- 1.42382 1.54334 1.66730 1.70744 1.86599 Beta virt. eigenvalues -- 1.88889 1.92620 1.93751 1.93937 1.94046 Beta virt. eigenvalues -- 1.99764 2.00687 2.03990 2.05383 2.21979 Beta virt. eigenvalues -- 2.29699 2.31284 2.33973 2.35506 2.36787 Beta virt. eigenvalues -- 2.39529 2.39624 2.39640 2.41140 2.46387 Beta virt. eigenvalues -- 2.47893 2.48450 2.53602 2.57632 2.57911 Beta virt. eigenvalues -- 2.63482 2.75359 2.78030 2.82344 2.97553 Beta virt. eigenvalues -- 3.03097 3.06709 3.20197 3.21995 3.24949 Beta virt. eigenvalues -- 3.33353 3.48694 3.51126 3.65957 3.97464 Beta virt. eigenvalues -- 4.19485 4.20508 4.44238 4.48312 4.78583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.734254 -0.023547 -0.028657 -0.027571 0.590213 0.360664 2 C -0.023547 4.734285 0.589765 -0.027564 -0.028615 0.003860 3 C -0.028657 0.589765 4.853930 0.481149 -0.053761 0.000514 4 C -0.027571 -0.027564 0.481149 4.950095 0.480812 0.006911 5 C 0.590213 -0.028615 -0.053761 0.480812 4.853654 -0.033458 6 H 0.360664 0.003860 0.000514 0.006911 -0.033458 0.655187 7 H -0.028259 -0.028236 0.002292 0.001804 0.002291 -0.005681 8 H 0.003863 0.360677 -0.033450 0.006906 0.000513 -0.000191 9 H 0.000065 -0.039869 0.362652 -0.057278 0.005560 0.000014 10 H 0.004330 0.004327 -0.042211 0.370519 -0.042202 -0.000165 11 H -0.039867 0.000065 0.005566 -0.057321 0.362644 -0.009918 12 B 0.508756 0.508902 -0.028773 -0.079044 -0.028743 -0.055892 7 8 9 10 11 12 1 C -0.028259 0.003863 0.000065 0.004330 -0.039867 0.508756 2 C -0.028236 0.360677 -0.039869 0.004327 0.000065 0.508902 3 C 0.002292 -0.033450 0.362652 -0.042211 0.005566 -0.028773 4 C 0.001804 0.006906 -0.057278 0.370519 -0.057321 -0.079044 5 C 0.002291 0.000513 0.005560 -0.042202 0.362644 -0.028743 6 H -0.005681 -0.000191 0.000014 -0.000165 -0.009918 -0.055892 7 H 0.763887 -0.005684 -0.000246 0.000021 -0.000246 0.370661 8 H -0.005684 0.655158 -0.009905 -0.000165 0.000014 -0.055929 9 H -0.000246 -0.009905 0.650556 -0.006450 -0.000141 0.008897 10 H 0.000021 -0.000165 -0.006450 0.613173 -0.006453 0.000657 11 H -0.000246 0.000014 -0.000141 -0.006453 0.650653 0.008904 12 B 0.370661 -0.055929 0.008897 0.000657 0.008904 3.826573 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.273728 -0.001264 -0.001328 -0.012614 -0.019228 0.002411 2 C -0.001264 0.274960 -0.019246 -0.012634 -0.001337 0.000143 3 C -0.001328 -0.019246 -0.148847 0.018329 0.000876 -0.000080 4 C -0.012614 -0.012634 0.018329 0.476000 0.018320 -0.000068 5 C -0.019228 -0.001337 0.000876 0.018320 -0.148354 0.000773 6 H 0.002411 0.000143 -0.000080 -0.000068 0.000773 -0.018139 7 H -0.001050 -0.001051 0.000045 -0.000088 0.000045 0.000140 8 H 0.000143 0.002413 0.000774 -0.000069 -0.000080 0.000006 9 H -0.000055 -0.000034 0.001395 -0.000107 -0.000003 -0.000001 10 H -0.000047 -0.000047 0.000354 0.002125 0.000352 0.000005 11 H -0.000030 -0.000055 -0.000003 -0.000110 0.001395 0.000341 12 B 0.057287 0.057468 -0.006337 -0.011270 -0.006327 0.000370 7 8 9 10 11 12 1 C -0.001050 0.000143 -0.000055 -0.000047 -0.000030 0.057287 2 C -0.001051 0.002413 -0.000034 -0.000047 -0.000055 0.057468 3 C 0.000045 0.000774 0.001395 0.000354 -0.000003 -0.006337 4 C -0.000088 -0.000069 -0.000107 0.002125 -0.000110 -0.011270 5 C 0.000045 -0.000080 -0.000003 0.000352 0.001395 -0.006327 6 H 0.000140 0.000006 -0.000001 0.000005 0.000341 0.000370 7 H -0.020849 0.000141 0.000006 0.000000 0.000006 0.007822 8 H 0.000141 -0.018203 0.000341 0.000005 -0.000001 0.000374 9 H 0.000006 0.000341 0.002530 0.000145 -0.000002 0.000032 10 H 0.000000 0.000005 0.000145 -0.024533 0.000145 -0.000027 11 H 0.000006 -0.000001 -0.000002 0.000145 0.002511 0.000033 12 B 0.007822 0.000374 0.000032 -0.000027 0.000033 0.189258 Mulliken charges and spin densities: 1 2 1 C -0.054244 0.297952 2 C -0.054050 0.299315 3 C -0.109016 -0.154069 4 C -0.049419 0.477814 5 C -0.108910 -0.153569 6 H 0.078156 -0.014097 7 H -0.072606 -0.014831 8 H 0.078194 -0.014155 9 H 0.086143 0.004249 10 H 0.104619 -0.021522 11 H 0.086100 0.004230 12 B 0.015032 0.288684 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.023912 0.283855 2 C 0.024144 0.285160 3 C -0.022873 -0.149820 4 C 0.055200 0.456292 5 C -0.022810 -0.149339 12 B -0.057574 0.273853 Electronic spatial extent (au): = 454.2000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -1.8756 Z= -0.0003 Tot= 1.8756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5496 YY= -35.1216 ZZ= -36.9584 XY= -0.0005 XZ= -0.0007 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3269 YY= -0.2451 ZZ= -2.0818 XY= -0.0005 XZ= -0.0007 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= -19.8967 ZZZ= 0.0000 XYY= 0.0122 XXY= -1.6598 XXZ= 0.0036 XZZ= 0.0003 YZZ= -0.5386 YYZ= -0.0010 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.8879 YYYY= -315.4115 ZZZZ= -38.2376 XXXY= 0.0017 XXXZ= -0.0042 YYYX= 0.0173 YYYZ= 0.0051 ZZZX= -0.0008 ZZZY= -0.0001 XXYY= -93.3295 XXZZ= -60.6437 YYZZ= -58.8543 XXYZ= -0.0001 YYXZ= -0.0015 ZZXY= -0.0016 N-N= 1.932962198376D+02 E-N=-8.933573570522D+02 KE= 2.175153675700D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02051 23.05475 8.22651 7.69024 2 C(13) 0.02062 23.17756 8.27033 7.73120 3 C(13) -0.02302 -25.87963 -9.23450 -8.63252 4 C(13) 0.04761 53.52493 19.09903 17.85400 5 C(13) -0.02295 -25.80459 -9.20772 -8.60748 6 H(1) -0.00434 -19.40621 -6.92462 -6.47322 7 H(1) -0.00314 -14.01338 -5.00032 -4.67436 8 H(1) -0.00436 -19.48504 -6.95275 -6.49951 9 H(1) 0.00136 6.08515 2.17133 2.02979 10 H(1) -0.00702 -31.38989 -11.20069 -10.47054 11 H(1) 0.00136 6.05827 2.16174 2.02082 12 B(11) 0.00568 8.15333 2.90931 2.71966 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.140883 -0.156254 0.297137 2 Atom -0.141574 -0.156932 0.298507 3 Atom 0.050875 0.057891 -0.108767 4 Atom -0.244660 -0.227455 0.472116 5 Atom 0.050672 0.057700 -0.108372 6 Atom 0.019774 -0.015635 -0.004140 7 Atom -0.016070 0.019328 -0.003258 8 Atom 0.019871 -0.015726 -0.004145 9 Atom 0.004844 0.001603 -0.006448 10 Atom -0.031934 0.034853 -0.002919 11 Atom 0.004867 0.001575 -0.006441 12 Atom -0.062667 -0.081429 0.144096 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000598 -0.000099 0.000220 2 Atom -0.000579 0.000270 0.000044 3 Atom -0.005092 -0.000031 0.000034 4 Atom -0.000008 -0.000198 -0.000214 5 Atom 0.005060 0.000050 0.000031 6 Atom 0.016289 -0.000007 0.000004 7 Atom 0.000012 0.000002 0.000017 8 Atom -0.016310 -0.000007 0.000006 9 Atom -0.002876 -0.000004 0.000001 10 Atom -0.000057 -0.000008 0.000013 11 Atom 0.002871 0.000006 0.000000 12 Atom 0.000057 0.000009 -0.000074 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1563 -20.971 -7.483 -6.995 -0.0388 0.9992 -0.0005 1 C(13) Bbb -0.1409 -18.902 -6.745 -6.305 0.9992 0.0388 0.0002 Bcc 0.2971 39.873 14.228 13.300 -0.0002 0.0005 1.0000 Baa -0.1570 -21.062 -7.515 -7.025 0.0377 0.9993 -0.0001 2 C(13) Bbb -0.1416 -18.995 -6.778 -6.336 0.9993 -0.0377 -0.0006 Bcc 0.2985 40.057 14.293 13.361 0.0006 0.0001 1.0000 Baa -0.1088 -14.595 -5.208 -4.869 0.0002 -0.0002 1.0000 3 C(13) Bbb 0.0482 6.468 2.308 2.157 0.8853 0.4651 -0.0001 Bcc 0.0606 8.127 2.900 2.711 -0.4651 0.8853 0.0003 Baa -0.2447 -32.831 -11.715 -10.951 1.0000 0.0005 0.0003 4 C(13) Bbb -0.2275 -30.522 -10.891 -10.181 -0.0005 1.0000 0.0003 Bcc 0.4721 63.353 22.606 21.132 -0.0003 -0.0003 1.0000 Baa -0.1084 -14.542 -5.189 -4.851 -0.0003 -0.0002 1.0000 5 C(13) Bbb 0.0480 6.445 2.300 2.150 0.8861 -0.4634 0.0002 Bcc 0.0603 8.098 2.890 2.701 0.4634 0.8861 0.0003 Baa -0.0220 -11.732 -4.186 -3.913 -0.3634 0.9316 -0.0003 6 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.0000 0.0004 1.0000 Bcc 0.0261 13.940 4.974 4.650 0.9316 0.3634 -0.0002 Baa -0.0161 -8.574 -3.059 -2.860 1.0000 -0.0003 -0.0001 7 H(1) Bbb -0.0033 -1.739 -0.620 -0.580 0.0001 -0.0008 1.0000 Bcc 0.0193 10.313 3.680 3.440 0.0003 1.0000 0.0008 Baa -0.0221 -11.775 -4.202 -3.928 0.3625 0.9320 -0.0001 8 H(1) Bbb -0.0041 -2.211 -0.789 -0.738 0.0003 0.0000 1.0000 Bcc 0.0262 13.986 4.991 4.665 0.9320 -0.3625 -0.0003 Baa -0.0064 -3.440 -1.228 -1.148 0.0003 0.0000 1.0000 9 H(1) Bbb -0.0001 -0.041 -0.015 -0.014 0.5046 0.8634 -0.0002 Bcc 0.0065 3.482 1.242 1.161 0.8634 -0.5046 -0.0003 Baa -0.0319 -17.038 -6.080 -5.683 1.0000 0.0008 0.0003 10 H(1) Bbb -0.0029 -1.558 -0.556 -0.520 -0.0003 -0.0004 1.0000 Bcc 0.0349 18.596 6.635 6.203 -0.0008 1.0000 0.0004 Baa -0.0064 -3.437 -1.226 -1.146 -0.0006 0.0003 1.0000 11 H(1) Bbb -0.0001 -0.047 -0.017 -0.016 -0.5013 0.8653 -0.0006 Bcc 0.0065 3.484 1.243 1.162 0.8653 0.5013 0.0004 Baa -0.0814 -13.942 -4.975 -4.650 -0.0030 1.0000 0.0003 12 B(11) Bbb -0.0627 -10.730 -3.829 -3.579 1.0000 0.0030 0.0000 Bcc 0.1441 24.671 8.803 8.229 0.0000 -0.0003 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 -0.122657847 0.004830186 -0.000042191 2 6 0.057233881 0.109300313 -0.000079844 3 6 0.041620995 0.000912839 0.000056902 4 6 -0.010520756 0.018062640 -0.000002242 5 6 -0.021662146 -0.035183160 -0.000018444 6 1 -0.004495166 0.009590524 -0.000002082 7 1 0.029947618 -0.051869658 0.000032442 8 1 -0.006103422 0.008688301 -0.000006199 9 1 -0.006447621 -0.004576252 -0.000016816 10 1 0.004062634 -0.006987402 0.000007757 11 1 0.007131683 0.003254950 0.000007523 12 5 0.031890144 -0.056023281 0.000063195 ------------------------------------------------------------------- Cartesian Forces: Max 0.122657847 RMS 0.034288357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118370957 RMS 0.025868664 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 0.02685 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=-7.21747456D-02 EMin= 2.15265891D-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)= 0.06142154 RMS(Int)= 0.00081806 Iteration 2 RMS(Cart)= 0.00103041 RMS(Int)= 0.00006831 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 -0.01399 0.00000 -0.02035 -0.02035 2.61550 R2 2.07796 -0.00606 0.00000 -0.01156 -0.01156 2.06641 R3 2.63647 0.11793 0.00000 0.17730 0.17740 2.81387 R4 2.63697 -0.01433 0.00000 -0.02088 -0.02088 2.61609 R5 2.07809 -0.00610 0.00000 -0.01164 -0.01164 2.06645 R6 2.63562 0.11837 0.00000 0.17770 0.17780 2.81342 R7 2.63584 0.03022 0.00000 0.03831 0.03820 2.67404 R8 2.07809 -0.00719 0.00000 -0.01371 -0.01371 2.06438 R9 2.63643 0.03015 0.00000 0.03825 0.03814 2.67457 R10 2.07825 -0.00808 0.00000 -0.01542 -0.01542 2.06282 R11 2.07795 -0.00713 0.00000 -0.01360 -0.01360 2.06435 R12 2.07805 0.05989 0.00000 0.11426 0.11426 2.19231 A1 2.09447 -0.00519 0.00000 -0.02536 -0.02541 2.06906 A2 2.09437 -0.00767 0.00000 -0.01001 -0.00990 2.08447 A3 2.09435 0.01286 0.00000 0.03537 0.03531 2.12966 A4 2.09427 -0.00521 0.00000 -0.02542 -0.02547 2.06881 A5 2.09429 -0.00764 0.00000 -0.00990 -0.00980 2.08449 A6 2.09462 0.01285 0.00000 0.03532 0.03527 2.12989 A7 2.09429 0.00514 0.00000 0.00325 0.00314 2.09743 A8 2.09407 0.00085 0.00000 0.00989 0.00994 2.10401 A9 2.09483 -0.00599 0.00000 -0.01313 -0.01308 2.08175 A10 2.09448 0.02502 0.00000 0.04587 0.04566 2.14014 A11 2.09459 -0.01253 0.00000 -0.02302 -0.02291 2.07168 A12 2.09411 -0.01249 0.00000 -0.02286 -0.02275 2.07136 A13 2.09440 0.00513 0.00000 0.00321 0.00310 2.09750 A14 2.09453 0.00082 0.00000 0.00978 0.00983 2.10436 A15 2.09426 -0.00595 0.00000 -0.01298 -0.01293 2.08132 A16 2.09455 -0.01999 0.00000 -0.03242 -0.03220 2.06235 A17 2.09406 0.01001 0.00000 0.01628 0.01617 2.11023 A18 2.09458 0.00997 0.00000 0.01614 0.01603 2.11061 D1 -3.14124 -0.00001 0.00000 -0.00006 -0.00006 -3.14130 D2 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D3 0.00026 -0.00001 0.00000 -0.00003 -0.00002 0.00024 D4 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D5 0.00056 -0.00003 0.00000 -0.00018 -0.00018 0.00038 D6 3.14078 0.00002 0.00000 0.00014 0.00014 3.14091 D7 -3.14112 -0.00003 0.00000 -0.00016 -0.00015 -3.14127 D8 -0.00091 0.00002 0.00000 0.00016 0.00017 -0.00074 D9 -3.14132 0.00000 0.00000 -0.00003 -0.00004 -3.14136 D10 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00020 D11 0.00060 -0.00001 0.00000 -0.00014 -0.00015 0.00045 D12 -3.14153 -0.00001 0.00000 -0.00005 -0.00005 -3.14158 D13 -0.00099 0.00004 0.00000 0.00027 0.00027 -0.00073 D14 -3.14120 -0.00001 0.00000 -0.00005 -0.00005 -3.14126 D15 3.14093 0.00003 0.00000 0.00017 0.00016 3.14109 D16 0.00072 -0.00002 0.00000 -0.00016 -0.00016 0.00056 D17 0.00023 -0.00001 0.00000 -0.00004 -0.00004 0.00019 D18 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14155 D19 -3.14083 -0.00002 0.00000 -0.00014 -0.00014 -3.14097 D20 0.00054 -0.00001 0.00000 -0.00007 -0.00007 0.00048 D21 -0.00066 0.00000 0.00000 0.00010 0.00011 -0.00055 D22 3.14138 -0.00001 0.00000 0.00001 0.00002 3.14140 D23 3.14116 0.00000 0.00000 0.00003 0.00003 3.14119 D24 0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00005 Item Value Threshold Converged? Maximum Force 0.118371 0.000450 NO RMS Force 0.025869 0.000300 NO Maximum Displacement 0.209332 0.001800 NO RMS Displacement 0.061061 0.001200 NO Predicted change in Energy=-3.759654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336999 0.427468 -0.000004 2 6 0 1.875549 1.704610 -0.000030 3 6 0 1.152564 2.885198 -0.001164 4 6 0 -0.262106 2.852867 -0.001614 5 6 0 -0.997640 1.643682 -0.000721 6 1 0 -0.931617 -0.490226 0.000395 7 1 0 1.731672 -0.601284 0.001399 8 1 0 2.967620 1.760870 0.000518 9 1 0 1.664859 3.850052 -0.001312 10 1 0 -0.808037 3.798143 -0.002556 11 1 0 -2.089340 1.682960 -0.000949 12 5 0 1.151846 0.403542 0.000126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.554694 0.000000 3 C 2.873890 1.384376 0.000000 4 C 2.426556 2.426534 1.415040 0.000000 5 C 1.384061 2.873835 2.482890 1.415323 0.000000 6 H 1.093495 3.563353 3.967027 3.409474 2.134929 7 H 2.310353 2.310379 3.534251 3.988273 3.533981 8 H 3.563491 1.093519 2.135074 3.409339 3.966991 9 H 3.965037 2.155763 1.092423 2.169694 3.457885 10 H 3.403430 3.403604 2.162736 1.091599 2.162789 11 H 2.155681 3.964948 3.457647 2.169669 1.092406 12 B 1.489038 1.488800 2.481657 2.828154 2.481580 6 7 8 9 10 6 H 0.000000 7 H 2.665603 0.000000 8 H 4.502386 2.665960 0.000000 9 H 5.057638 4.451839 2.462086 0.000000 10 H 4.290150 5.079872 4.290230 2.473441 0.000000 11 H 2.462328 4.451731 5.057560 4.334777 2.473002 12 B 2.267077 1.160119 2.267019 3.484482 3.919753 11 12 11 H 0.000000 12 B 3.484566 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 1.277515 0.714837 -0.000012 2 6 0 -1.277179 0.715423 0.000140 3 6 0 -1.241540 -0.668494 -0.000064 4 6 0 -0.000326 -1.347999 -0.000143 5 6 0 1.241351 -0.668751 0.000205 6 1 0 2.251383 1.212141 -0.000015 7 1 0 0.000632 2.640273 0.000183 8 1 0 -2.251002 1.212868 0.000421 9 1 0 -2.167705 -1.247808 0.000243 10 1 0 -0.000324 -2.439599 -0.000349 11 1 0 2.167072 -1.248743 0.000304 12 5 0 0.000204 1.480155 -0.000309 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7408578 5.2736509 2.7486728 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 189.5721777561 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.86D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Boratabenzene\KN_boratabenzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000391 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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) = -218.950690095 A.U. after 15 cycles NFock= 15 Conv=0.37D-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 -0.038027072 0.004169262 -0.000028630 2 6 0.015398206 0.035295992 -0.000054230 3 6 0.012321000 -0.003366517 0.000037234 4 6 -0.004127934 0.006963602 0.000005974 5 6 -0.003267609 -0.012083224 -0.000026017 6 1 -0.000796423 0.003885329 0.000001253 7 1 0.009739761 -0.016849901 -0.000006774 8 1 -0.002981636 0.002618499 -0.000002714 9 1 -0.003758834 -0.001101652 -0.000013917 10 1 0.001237770 -0.002118096 0.000005233 11 1 0.002817571 0.002674589 0.000004745 12 5 0.011445201 -0.020087881 0.000077842 ------------------------------------------------------------------- Cartesian Forces: Max 0.038027072 RMS 0.010945504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036186224 RMS 0.007968778 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= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.46D-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 0.02454 0.02570 0.02685 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16114 Eigenvalues --- 0.21936 0.22000 0.22104 0.33653 0.33709 Eigenvalues --- 0.33718 0.33722 0.33726 0.33982 0.41524 Eigenvalues --- 0.42410 0.46370 0.46464 0.46470 0.48656 RFO step: Lambda=-9.12185939D-04 EMin= 2.15259842D-02 Quartic linear search produced a step of 0.61968. Iteration 1 RMS(Cart)= 0.04318433 RMS(Int)= 0.00069015 Iteration 2 RMS(Cart)= 0.00089604 RMS(Int)= 0.00013418 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61550 -0.00512 -0.01261 -0.00278 -0.01540 2.60010 R2 2.06641 -0.00283 -0.00716 -0.00520 -0.01236 2.05405 R3 2.81387 0.03605 0.10993 0.00002 0.11015 2.92402 R4 2.61609 -0.00529 -0.01294 -0.00303 -0.01598 2.60011 R5 2.06645 -0.00284 -0.00721 -0.00521 -0.01243 2.05403 R6 2.81342 0.03619 0.11018 -0.00002 0.11036 2.92378 R7 2.67404 0.00618 0.02367 -0.01235 0.01111 2.68515 R8 2.06438 -0.00274 -0.00850 -0.00320 -0.01170 2.05268 R9 2.67457 0.00608 0.02364 -0.01263 0.01080 2.68538 R10 2.06282 -0.00245 -0.00956 -0.00062 -0.01017 2.05265 R11 2.06435 -0.00272 -0.00843 -0.00320 -0.01163 2.05272 R12 2.19231 0.01946 0.07080 0.01071 0.08151 2.27382 A1 2.06906 -0.00220 -0.01575 -0.01342 -0.02927 2.03979 A2 2.08447 -0.00135 -0.00613 0.00880 0.00286 2.08733 A3 2.12966 0.00355 0.02188 0.00463 0.02641 2.15607 A4 2.06881 -0.00219 -0.01578 -0.01328 -0.02916 2.03964 A5 2.08449 -0.00134 -0.00607 0.00879 0.00291 2.08740 A6 2.12989 0.00353 0.02186 0.00450 0.02626 2.15614 A7 2.09743 0.00326 0.00194 0.00984 0.01157 2.10900 A8 2.10401 0.00126 0.00616 0.01666 0.02293 2.12693 A9 2.08175 -0.00452 -0.00810 -0.02650 -0.03450 2.04725 A10 2.14014 0.00542 0.02830 -0.01553 0.01236 2.15250 A11 2.07168 -0.00272 -0.01420 0.00768 -0.00631 2.06538 A12 2.07136 -0.00270 -0.01410 0.00784 -0.00605 2.06531 A13 2.09750 0.00325 0.00192 0.00977 0.01148 2.10898 A14 2.10436 0.00124 0.00609 0.01648 0.02268 2.12704 A15 2.08132 -0.00449 -0.00801 -0.02625 -0.03416 2.04717 A16 2.06235 -0.00923 -0.01995 -0.02166 -0.04117 2.02117 A17 2.11023 0.00463 0.01002 0.01094 0.02074 2.13097 A18 2.11061 0.00460 0.00993 0.01072 0.02043 2.13104 D1 -3.14130 -0.00001 -0.00004 -0.00036 -0.00038 3.14151 D2 -0.00007 0.00000 0.00002 0.00028 0.00031 0.00025 D3 0.00024 0.00000 -0.00002 -0.00020 -0.00019 0.00004 D4 3.14146 0.00000 0.00004 0.00044 0.00050 -3.14122 D5 0.00038 -0.00002 -0.00011 -0.00088 -0.00098 -0.00060 D6 3.14091 0.00001 0.00008 0.00083 0.00091 -3.14137 D7 -3.14127 -0.00001 -0.00009 -0.00071 -0.00078 3.14113 D8 -0.00074 0.00002 0.00010 0.00100 0.00111 0.00036 D9 -3.14136 0.00000 -0.00002 -0.00032 -0.00037 3.14146 D10 -0.00020 0.00001 0.00004 0.00037 0.00041 0.00021 D11 0.00045 -0.00001 -0.00009 -0.00085 -0.00096 -0.00051 D12 -3.14158 0.00000 -0.00003 -0.00017 -0.00019 3.14142 D13 -0.00073 0.00002 0.00016 0.00141 0.00157 0.00084 D14 -3.14126 -0.00001 -0.00003 -0.00030 -0.00033 -3.14158 D15 3.14109 0.00002 0.00010 0.00086 0.00094 -3.14116 D16 0.00056 -0.00001 -0.00010 -0.00085 -0.00096 -0.00040 D17 0.00019 0.00000 -0.00002 -0.00026 -0.00029 -0.00010 D18 -3.14155 0.00000 0.00002 0.00019 0.00022 -3.14133 D19 -3.14097 -0.00001 -0.00009 -0.00095 -0.00104 3.14117 D20 0.00048 -0.00001 -0.00004 -0.00050 -0.00053 -0.00006 D21 -0.00055 0.00001 0.00007 0.00081 0.00090 0.00035 D22 3.14140 0.00000 0.00001 0.00018 0.00022 -3.14156 D23 3.14119 0.00000 0.00002 0.00037 0.00039 3.14158 D24 -0.00005 -0.00001 -0.00004 -0.00027 -0.00029 -0.00033 Item Value Threshold Converged? Maximum Force 0.036186 0.000450 NO RMS Force 0.007969 0.000300 NO Maximum Displacement 0.155402 0.001800 NO RMS Displacement 0.042925 0.001200 NO Predicted change in Energy=-3.469006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368518 0.415236 -0.000021 2 6 0 1.901843 1.725872 -0.000195 3 6 0 1.162621 2.886347 -0.000929 4 6 0 -0.257703 2.845176 -0.001288 5 6 0 -1.003756 1.635730 -0.001045 6 1 0 -1.001767 -0.468205 0.000192 7 1 0 1.779337 -0.683520 0.001612 8 1 0 2.983536 1.832583 -0.000085 9 1 0 1.632624 3.865631 -0.001569 10 1 0 -0.800774 3.785888 -0.002124 11 1 0 -2.086843 1.718583 -0.001392 12 5 0 1.177770 0.358561 0.000933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.621508 0.000000 3 C 2.907022 1.375919 0.000000 4 C 2.432466 2.432382 1.420921 0.000000 5 C 1.375912 2.906997 2.501446 1.421040 0.000000 6 H 1.086956 3.639358 3.992192 3.395899 2.103936 7 H 2.412581 2.412505 3.622747 4.074462 3.622780 8 H 3.639387 1.086944 2.103842 3.395730 3.992149 9 H 3.988708 2.156629 1.086232 2.148177 3.452964 10 H 3.398255 3.398206 2.159651 1.086215 2.159718 11 H 2.156700 3.988693 3.452925 2.148248 1.086252 12 B 1.547327 1.547199 2.527832 2.871210 2.527889 6 7 8 9 10 6 H 0.000000 7 H 2.789427 0.000000 8 H 4.601768 2.789421 0.000000 9 H 5.071701 4.551517 2.440952 0.000000 10 H 4.258839 5.160677 4.258686 2.434705 0.000000 11 H 2.441195 4.551643 5.071661 4.294678 2.434692 12 B 2.331078 1.203252 2.330994 3.536444 3.957426 11 12 11 H 0.000000 12 B 3.536576 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 1.310817 0.704022 -0.000081 2 6 0 -1.310692 0.704141 -0.000188 3 6 0 -1.250735 -0.670471 0.000060 4 6 0 -0.000108 -1.344970 0.000151 5 6 0 1.250711 -0.670577 -0.000120 6 1 0 2.300944 1.152486 -0.000215 7 1 0 0.000084 2.729492 0.000136 8 1 0 -2.300824 1.152566 -0.000373 9 1 0 -2.147407 -1.283560 -0.000118 10 1 0 -0.000143 -2.431185 0.000093 11 1 0 2.147270 -1.283867 -0.000051 12 5 0 0.000024 1.526240 0.000319 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6482395 5.1181504 2.6850727 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.8188073472 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Boratabenzene\KN_boratabenzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000069 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7754 S= 0.5126 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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) = -218.955977551 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 -0.002435507 0.000760565 0.000020456 2 6 0.000594028 0.002530438 0.000047986 3 6 -0.003597269 -0.001787529 -0.000022544 4 6 -0.000018308 -0.000084694 -0.000020562 5 6 0.003373359 0.002261650 0.000030761 6 1 0.000352501 -0.002110291 0.000003014 7 1 -0.001787098 0.003096924 0.000019817 8 1 0.001662268 -0.001370325 -0.000001808 9 1 0.001384243 0.001086791 0.000005196 10 1 -0.000573107 0.000994087 0.000007141 11 1 -0.001620283 -0.000663264 -0.000013604 12 5 0.002665174 -0.004714352 -0.000075853 ------------------------------------------------------------------- Cartesian Forces: Max 0.004714352 RMS 0.001705591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003575552 RMS 0.000918918 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= -5.29D-03 DEPred=-3.47D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1430D-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 --- 0.02152 0.02155 0.02155 0.02156 0.02260 Eigenvalues --- 0.02416 0.02463 0.02563 0.02685 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.21814 0.22000 0.22071 0.31235 0.33713 Eigenvalues --- 0.33719 0.33722 0.33728 0.33977 0.35936 Eigenvalues --- 0.42497 0.45012 0.46443 0.46466 0.46535 RFO step: Lambda=-1.60620872D-04 EMin= 2.15247438D-02 Quartic linear search produced a step of -0.03902. Iteration 1 RMS(Cart)= 0.00441299 RMS(Int)= 0.00001782 Iteration 2 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60010 0.00111 0.00060 0.00172 0.00232 2.60242 R2 2.05405 0.00151 0.00048 0.00389 0.00437 2.05842 R3 2.92402 0.00107 -0.00430 0.00652 0.00221 2.92624 R4 2.60011 0.00113 0.00062 0.00175 0.00237 2.60248 R5 2.05403 0.00152 0.00048 0.00391 0.00440 2.05843 R6 2.92378 0.00113 -0.00431 0.00664 0.00232 2.92611 R7 2.68515 -0.00016 -0.00043 0.00007 -0.00036 2.68479 R8 2.05268 0.00158 0.00046 0.00410 0.00456 2.05724 R9 2.68538 -0.00022 -0.00042 -0.00008 -0.00049 2.68488 R10 2.05265 0.00115 0.00040 0.00291 0.00331 2.05596 R11 2.05272 0.00156 0.00045 0.00406 0.00452 2.05723 R12 2.27382 -0.00358 -0.00318 -0.00732 -0.01050 2.26332 A1 2.03979 0.00178 0.00114 0.00945 0.01060 2.05038 A2 2.08733 -0.00045 -0.00011 -0.00172 -0.00183 2.08549 A3 2.15607 -0.00133 -0.00103 -0.00773 -0.00876 2.14731 A4 2.03964 0.00180 0.00114 0.00955 0.01069 2.05033 A5 2.08740 -0.00047 -0.00011 -0.00177 -0.00189 2.08551 A6 2.15614 -0.00133 -0.00102 -0.00778 -0.00880 2.14734 A7 2.10900 0.00097 -0.00045 0.00438 0.00393 2.11293 A8 2.12693 -0.00128 -0.00089 -0.00619 -0.00709 2.11984 A9 2.04725 0.00031 0.00135 0.00181 0.00316 2.05041 A10 2.15250 -0.00084 -0.00048 -0.00369 -0.00416 2.14834 A11 2.06538 0.00042 0.00025 0.00184 0.00208 2.06745 A12 2.06531 0.00042 0.00024 0.00185 0.00208 2.06740 A13 2.10898 0.00098 -0.00045 0.00440 0.00395 2.11293 A14 2.12704 -0.00130 -0.00088 -0.00625 -0.00714 2.11990 A15 2.04717 0.00031 0.00133 0.00186 0.00319 2.05036 A16 2.02117 -0.00019 0.00161 -0.00160 -0.00001 2.02117 A17 2.13097 0.00010 -0.00081 0.00081 0.00001 2.13098 A18 2.13104 0.00009 -0.00080 0.00079 0.00000 2.13104 D1 3.14151 0.00000 0.00001 0.00011 0.00012 -3.14155 D2 0.00025 -0.00001 -0.00001 -0.00029 -0.00030 -0.00006 D3 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00004 D4 -3.14122 -0.00001 -0.00002 -0.00041 -0.00043 3.14154 D5 -0.00060 0.00002 0.00004 0.00058 0.00062 0.00002 D6 -3.14137 -0.00001 -0.00004 -0.00037 -0.00041 3.14141 D7 3.14113 0.00001 0.00003 0.00045 0.00048 -3.14157 D8 0.00036 -0.00001 -0.00004 -0.00050 -0.00054 -0.00018 D9 3.14146 0.00000 0.00001 0.00012 0.00013 3.14159 D10 0.00021 0.00000 -0.00002 -0.00021 -0.00022 -0.00002 D11 -0.00051 0.00001 0.00004 0.00050 0.00053 0.00002 D12 3.14142 0.00000 0.00001 0.00017 0.00018 -3.14159 D13 0.00084 -0.00002 -0.00006 -0.00083 -0.00089 -0.00005 D14 -3.14158 0.00000 0.00001 0.00013 0.00014 -3.14144 D15 -3.14116 -0.00001 -0.00004 -0.00042 -0.00045 3.14157 D16 -0.00040 0.00001 0.00004 0.00054 0.00057 0.00018 D17 -0.00010 0.00000 0.00001 0.00013 0.00014 0.00004 D18 -3.14133 -0.00001 -0.00001 -0.00027 -0.00028 3.14158 D19 3.14117 0.00001 0.00004 0.00043 0.00048 -3.14154 D20 -0.00006 0.00000 0.00002 0.00004 0.00006 0.00000 D21 0.00035 -0.00001 -0.00004 -0.00039 -0.00042 -0.00007 D22 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D23 3.14158 0.00000 -0.00002 0.00001 -0.00001 3.14157 D24 -0.00033 0.00001 0.00001 0.00039 0.00040 0.00007 Item Value Threshold Converged? Maximum Force 0.003576 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.015540 0.001800 NO RMS Displacement 0.004414 0.001200 NO Predicted change in Energy=-8.671847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369723 0.415348 0.000024 2 6 0 1.902404 1.726982 -0.000083 3 6 0 1.160334 2.887130 -0.001044 4 6 0 -0.259882 2.848895 -0.001471 5 6 0 -1.003260 1.638109 -0.000905 6 1 0 -0.996558 -0.475485 0.000384 7 1 0 1.776506 -0.678685 0.001506 8 1 0 2.987314 1.824360 0.000199 9 1 0 1.636499 3.866115 -0.001491 10 1 0 -0.803843 3.791115 -0.002223 11 1 0 -2.089155 1.715404 -0.001322 12 5 0 1.177734 0.358594 0.000514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.623537 0.000000 3 C 2.907023 1.377175 0.000000 4 C 2.436025 2.436015 1.420731 0.000000 5 C 1.377139 2.907023 2.498239 1.420780 0.000000 6 H 1.089268 3.640720 3.994918 3.405025 2.113605 7 H 2.408985 2.408959 3.618661 4.073169 3.618651 8 H 3.640744 1.089272 2.113608 3.404991 3.994919 9 H 3.991581 2.155597 1.088643 2.151975 3.454322 10 H 3.403567 3.403589 2.162216 1.087967 2.162222 11 H 2.155595 3.991575 3.454290 2.151985 1.088642 12 B 1.548498 1.548429 2.528596 2.875473 2.528616 6 7 8 9 10 6 H 0.000000 7 H 2.780499 0.000000 8 H 4.600057 2.780520 0.000000 9 H 5.077645 4.546957 2.448157 0.000000 10 H 4.270951 5.161136 4.270949 2.441493 0.000000 11 H 2.448216 4.546977 5.077638 4.301866 2.441435 12 B 2.328784 1.197696 2.328744 3.537396 3.963440 11 12 11 H 0.000000 12 B 3.537442 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 1.311763 0.704551 -0.000009 2 6 0 -1.311774 0.704514 0.000003 3 6 0 -1.249096 -0.671234 0.000000 4 6 0 0.000014 -1.348138 -0.000011 5 6 0 1.249142 -0.671164 0.000026 6 1 0 2.300001 1.162690 -0.000014 7 1 0 -0.000057 2.725030 0.000120 8 1 0 -2.300056 1.162566 0.000009 9 1 0 -2.150915 -1.281044 0.000020 10 1 0 0.000067 -2.436105 -0.000003 11 1 0 2.150951 -1.280985 -0.000005 12 5 0 -0.000058 1.527335 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6350416 5.1186259 2.6822170 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7035742689 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Boratabenzene\KN_boratabenzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7755 S= 0.5126 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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) = -218.956080060 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 -0.001498916 0.000562814 -0.000003409 2 6 0.000268940 0.001622519 -0.000007187 3 6 -0.000491611 -0.000452479 0.000000616 4 6 0.000078672 -0.000177247 0.000005159 5 6 0.000642631 0.000235379 -0.000008202 6 1 0.000353024 -0.000062142 0.000000291 7 1 -0.000534198 0.000928098 -0.000006095 8 1 -0.000124586 -0.000339507 0.000000880 9 1 0.000171742 -0.000025854 -0.000000281 10 1 0.000093799 -0.000157437 -0.000000950 11 1 -0.000065336 -0.000165319 0.000003165 12 5 0.001105838 -0.001968826 0.000016014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968826 RMS 0.000596792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070860 RMS 0.000257686 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.03D-04 DEPred=-8.67D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 1.0331D+00 8.4453D-02 Trust test= 1.18D+00 RLast= 2.82D-02 DXMaxT set to 6.14D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02259 Eigenvalues --- 0.02412 0.02460 0.02563 0.02685 0.13390 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16047 Eigenvalues --- 0.21640 0.22000 0.22274 0.30495 0.31916 Eigenvalues --- 0.33719 0.33722 0.33724 0.33819 0.36218 Eigenvalues --- 0.42493 0.45071 0.46456 0.46467 0.48830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.32736339D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19798 -0.19798 Iteration 1 RMS(Cart)= 0.00085197 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60242 -0.00041 0.00046 -0.00145 -0.00099 2.60142 R2 2.05842 -0.00015 0.00087 -0.00120 -0.00034 2.05808 R3 2.92624 0.00069 0.00044 0.00208 0.00252 2.92876 R4 2.60248 -0.00042 0.00047 -0.00151 -0.00104 2.60145 R5 2.05843 -0.00015 0.00087 -0.00121 -0.00034 2.05808 R6 2.92611 0.00072 0.00046 0.00214 0.00260 2.92870 R7 2.68479 -0.00029 -0.00007 -0.00078 -0.00085 2.68394 R8 2.05724 0.00005 0.00090 -0.00049 0.00041 2.05765 R9 2.68488 -0.00031 -0.00010 -0.00082 -0.00091 2.68397 R10 2.05596 -0.00018 0.00066 -0.00116 -0.00050 2.05546 R11 2.05723 0.00005 0.00089 -0.00048 0.00041 2.05765 R12 2.26332 -0.00107 -0.00208 -0.00207 -0.00415 2.25917 A1 2.05038 0.00036 0.00210 0.00096 0.00306 2.05344 A2 2.08549 -0.00005 -0.00036 0.00026 -0.00010 2.08540 A3 2.14731 -0.00031 -0.00173 -0.00123 -0.00296 2.14435 A4 2.05033 0.00036 0.00212 0.00097 0.00309 2.05342 A5 2.08551 -0.00005 -0.00037 0.00027 -0.00011 2.08540 A6 2.14734 -0.00031 -0.00174 -0.00124 -0.00298 2.14436 A7 2.11293 0.00015 0.00078 0.00001 0.00079 2.11373 A8 2.11984 -0.00024 -0.00140 -0.00050 -0.00190 2.11794 A9 2.05041 0.00010 0.00063 0.00049 0.00111 2.05152 A10 2.14834 0.00013 -0.00082 0.00077 -0.00006 2.14828 A11 2.06745 -0.00007 0.00041 -0.00040 0.00001 2.06746 A12 2.06740 -0.00006 0.00041 -0.00036 0.00005 2.06744 A13 2.11293 0.00015 0.00078 0.00001 0.00079 2.11373 A14 2.11990 -0.00025 -0.00141 -0.00052 -0.00194 2.11796 A15 2.05036 0.00010 0.00063 0.00051 0.00114 2.05150 A16 2.02117 -0.00032 0.00000 -0.00133 -0.00133 2.01984 A17 2.13098 0.00016 0.00000 0.00068 0.00068 2.13166 A18 2.13104 0.00016 0.00000 0.00065 0.00065 2.13169 D1 -3.14155 0.00000 0.00002 -0.00005 -0.00003 -3.14158 D2 -0.00006 0.00000 -0.00006 0.00013 0.00007 0.00001 D3 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 D4 3.14154 0.00000 -0.00008 0.00016 0.00008 -3.14157 D5 0.00002 0.00000 0.00012 -0.00018 -0.00006 -0.00004 D6 3.14141 0.00000 -0.00008 0.00017 0.00008 3.14149 D7 -3.14157 0.00000 0.00010 -0.00014 -0.00005 3.14156 D8 -0.00018 0.00000 -0.00011 0.00020 0.00010 -0.00008 D9 3.14159 0.00000 0.00003 -0.00002 0.00000 3.14159 D10 -0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00002 D11 0.00002 0.00000 0.00011 -0.00013 -0.00003 -0.00001 D12 -3.14159 0.00000 0.00004 -0.00007 -0.00004 3.14156 D13 -0.00005 0.00000 -0.00018 0.00026 0.00008 0.00003 D14 -3.14144 0.00000 0.00003 -0.00009 -0.00006 -3.14150 D15 3.14157 0.00000 -0.00009 0.00014 0.00005 -3.14156 D16 0.00018 0.00000 0.00011 -0.00021 -0.00010 0.00008 D17 0.00004 0.00000 0.00003 -0.00008 -0.00005 -0.00001 D18 3.14158 0.00000 -0.00006 0.00006 0.00001 3.14159 D19 -3.14154 0.00000 0.00009 -0.00014 -0.00005 -3.14159 D20 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 D21 -0.00007 0.00000 -0.00008 0.00016 0.00008 0.00001 D22 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14159 D23 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D24 0.00007 0.00000 0.00008 -0.00015 -0.00007 -0.00001 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.002649 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-7.895173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370707 0.415868 0.000020 2 6 0 1.902451 1.728113 -0.000087 3 6 0 1.159788 2.887229 -0.001046 4 6 0 -0.259978 2.849042 -0.001455 5 6 0 -1.003068 1.638646 -0.000934 6 1 0 -0.995395 -0.476255 0.000369 7 1 0 1.775727 -0.677342 0.001497 8 1 0 2.987403 1.822958 0.000184 9 1 0 1.637161 3.865866 -0.001499 10 1 0 -0.803788 3.791041 -0.002213 11 1 0 -2.089269 1.714682 -0.001316 12 5 0 1.178044 0.358031 0.000569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.624736 0.000000 3 C 2.906896 1.376626 0.000000 4 C 2.435693 2.435690 1.420280 0.000000 5 C 1.376615 2.906896 2.497379 1.420296 0.000000 6 H 1.089090 3.640982 3.994726 3.405648 2.114915 7 H 2.408794 2.408791 3.617396 4.071792 3.617389 8 H 3.640990 1.089090 2.114912 3.405634 3.994725 9 H 3.991745 2.154151 1.088859 2.152456 3.454174 10 H 3.402846 3.402853 2.161599 1.087700 2.161601 11 H 2.154153 3.991743 3.454163 2.152458 1.088859 12 B 1.549831 1.549804 2.529264 2.876290 2.529273 6 7 8 9 10 6 H 0.000000 7 H 2.778408 0.000000 8 H 4.598810 2.778427 0.000000 9 H 5.077831 4.545321 2.448802 0.000000 10 H 4.271596 5.159492 4.271591 2.442096 0.000000 11 H 2.448830 4.545325 5.077827 4.302775 2.442075 12 B 2.328061 1.195501 2.328045 3.537753 3.963991 11 12 11 H 0.000000 12 B 3.537773 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 1.312367 0.703868 -0.000015 2 6 0 -1.312369 0.703858 -0.000011 3 6 0 -1.248683 -0.671294 -0.000005 4 6 0 0.000004 -1.348035 0.000010 5 6 0 1.248697 -0.671274 0.000002 6 1 0 2.299397 1.164182 -0.000032 7 1 0 -0.000011 2.723757 0.000094 8 1 0 -2.299414 1.164140 -0.000023 9 1 0 -2.151383 -1.280184 0.000009 10 1 0 0.000020 -2.435735 0.000018 11 1 0 2.151392 -1.280172 0.000010 12 5 0 -0.000020 1.528256 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349220 5.1180988 2.6820452 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7089808072 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Boratabenzene\KN_boratabenzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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) = -218.956088579 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 -0.000123215 0.000045093 -0.000000453 2 6 0.000025898 0.000144216 -0.000001226 3 6 0.000051560 0.000119156 0.000001520 4 6 0.000031573 -0.000067950 -0.000000374 5 6 -0.000127890 0.000026344 -0.000000154 6 1 0.000032515 0.000030193 0.000000453 7 1 -0.000049469 0.000087654 -0.000001442 8 1 -0.000042347 -0.000014264 0.000000467 9 1 -0.000052759 -0.000043096 -0.000000829 10 1 0.000006654 -0.000009908 0.000000137 11 1 0.000063445 0.000022641 -0.000000314 12 5 0.000184035 -0.000340078 0.000002216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340078 RMS 0.000083526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154140 RMS 0.000042875 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.52D-06 DEPred=-7.90D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-03 DXNew= 1.0331D+00 2.7693D-02 Trust test= 1.08D+00 RLast= 9.23D-03 DXMaxT set to 6.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02259 Eigenvalues --- 0.02411 0.02459 0.02563 0.02685 0.13348 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16121 Eigenvalues --- 0.21286 0.22000 0.22733 0.29184 0.31412 Eigenvalues --- 0.33721 0.33722 0.33730 0.33841 0.35871 Eigenvalues --- 0.42492 0.45158 0.46455 0.46467 0.49201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.94902947D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13475 -0.15937 0.02462 Iteration 1 RMS(Cart)= 0.00017232 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60142 0.00003 -0.00019 0.00025 0.00006 2.60148 R2 2.05808 -0.00004 -0.00015 0.00003 -0.00012 2.05796 R3 2.92876 0.00014 0.00028 0.00027 0.00056 2.92931 R4 2.60145 0.00002 -0.00020 0.00024 0.00004 2.60149 R5 2.05808 -0.00004 -0.00015 0.00003 -0.00012 2.05796 R6 2.92870 0.00015 0.00029 0.00029 0.00059 2.92929 R7 2.68394 -0.00002 -0.00011 0.00002 -0.00009 2.68385 R8 2.05765 -0.00006 -0.00006 -0.00011 -0.00017 2.05748 R9 2.68397 -0.00003 -0.00011 0.00001 -0.00010 2.68387 R10 2.05546 -0.00001 -0.00015 0.00012 -0.00003 2.05543 R11 2.05765 -0.00006 -0.00006 -0.00011 -0.00017 2.05748 R12 2.25917 -0.00010 -0.00030 -0.00012 -0.00042 2.25875 A1 2.05344 -0.00001 0.00015 -0.00009 0.00006 2.05350 A2 2.08540 0.00004 0.00003 0.00020 0.00023 2.08563 A3 2.14435 -0.00003 -0.00018 -0.00011 -0.00030 2.14405 A4 2.05342 -0.00001 0.00015 -0.00008 0.00007 2.05349 A5 2.08540 0.00004 0.00003 0.00020 0.00023 2.08563 A6 2.14436 -0.00003 -0.00018 -0.00012 -0.00030 2.14406 A7 2.11373 -0.00002 0.00001 -0.00009 -0.00008 2.11365 A8 2.11794 0.00004 -0.00008 0.00029 0.00021 2.11815 A9 2.05152 -0.00002 0.00007 -0.00020 -0.00013 2.05139 A10 2.14828 0.00006 0.00010 0.00010 0.00020 2.14848 A11 2.06746 -0.00003 -0.00005 -0.00006 -0.00011 2.06736 A12 2.06744 -0.00003 -0.00004 -0.00005 -0.00009 2.06735 A13 2.11373 -0.00002 0.00001 -0.00009 -0.00008 2.11364 A14 2.11796 0.00004 -0.00009 0.00028 0.00020 2.11815 A15 2.05150 -0.00002 0.00008 -0.00019 -0.00011 2.05139 A16 2.01984 -0.00010 -0.00018 -0.00032 -0.00050 2.01934 A17 2.13166 0.00005 0.00009 0.00017 0.00026 2.13191 A18 2.13169 0.00005 0.00009 0.00015 0.00024 2.13193 D1 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D2 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D3 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 D4 -3.14157 0.00000 0.00002 -0.00004 -0.00001 -3.14158 D5 -0.00004 0.00000 -0.00002 0.00003 0.00001 -0.00004 D6 3.14149 0.00000 0.00002 0.00001 0.00003 3.14153 D7 3.14156 0.00000 -0.00002 0.00002 0.00000 3.14156 D8 -0.00008 0.00000 0.00003 0.00000 0.00003 -0.00006 D9 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D12 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14158 D13 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00004 D14 -3.14150 0.00000 -0.00001 -0.00001 -0.00002 -3.14153 D15 -3.14156 0.00000 0.00002 -0.00002 0.00000 -3.14156 D16 0.00008 0.00000 -0.00003 0.00000 -0.00002 0.00006 D17 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D18 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D19 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14158 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.950463D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3766 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5498 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3766 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5498 -DE/DX = 0.0002 ! ! R7 R(3,4) 1.4203 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0889 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.4203 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0889 -DE/DX = -0.0001 ! ! R12 R(7,12) 1.1955 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 117.6535 -DE/DX = 0.0 ! ! A2 A(5,1,12) 119.4844 -DE/DX = 0.0 ! ! A3 A(6,1,12) 122.862 -DE/DX = 0.0 ! ! A4 A(3,2,8) 117.6523 -DE/DX = 0.0 ! ! A5 A(3,2,12) 119.4848 -DE/DX = 0.0 ! ! A6 A(8,2,12) 122.8628 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1076 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.3489 -DE/DX = 0.0 ! ! A9 A(4,3,9) 117.5435 -DE/DX = 0.0 ! ! A10 A(3,4,5) 123.0874 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 118.4569 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.4557 -DE/DX = 0.0 ! ! A13 A(1,5,4) 121.1076 -DE/DX = 0.0 ! ! A14 A(1,5,11) 121.35 -DE/DX = 0.0 ! ! A15 A(4,5,11) 117.5424 -DE/DX = 0.0 ! ! A16 A(1,12,2) 115.7282 -DE/DX = -0.0001 ! ! A17 A(1,12,7) 122.1349 -DE/DX = 0.0001 ! ! A18 A(2,12,7) 122.1368 -DE/DX = 0.0 ! ! D1 D(6,1,5,4) -179.9993 -DE/DX = 0.0 ! ! D2 D(6,1,5,11) 0.0007 -DE/DX = 0.0 ! ! D3 D(12,1,5,4) 0.0014 -DE/DX = 0.0 ! ! D4 D(12,1,5,11) -179.9985 -DE/DX = 0.0 ! ! D5 D(5,1,12,2) -0.0025 -DE/DX = 0.0 ! ! D6 D(5,1,12,7) 179.9944 -DE/DX = 0.0 ! ! D7 D(6,1,12,2) 179.9983 -DE/DX = 0.0 ! ! D8 D(6,1,12,7) -0.0048 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0013 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -0.0004 -DE/DX = 0.0 ! ! D12 D(12,2,3,9) 179.9983 -DE/DX = 0.0 ! ! D13 D(3,2,12,1) 0.002 -DE/DX = 0.0 ! ! D14 D(3,2,12,7) -179.9949 -DE/DX = 0.0 ! ! D15 D(8,2,12,1) -179.9984 -DE/DX = 0.0 ! ! D16 D(8,2,12,7) 0.0047 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0008 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -180.0002 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) 180.0004 -DE/DX = 0.0 ! ! D20 D(9,3,4,10) 0.001 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) 0.0003 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -179.9997 -DE/DX = 0.0 ! ! D23 D(10,4,5,1) 179.9997 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) -0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370707 0.415868 0.000020 2 6 0 1.902451 1.728113 -0.000087 3 6 0 1.159788 2.887229 -0.001046 4 6 0 -0.259978 2.849042 -0.001455 5 6 0 -1.003068 1.638646 -0.000934 6 1 0 -0.995395 -0.476255 0.000369 7 1 0 1.775727 -0.677342 0.001497 8 1 0 2.987403 1.822958 0.000184 9 1 0 1.637161 3.865866 -0.001499 10 1 0 -0.803788 3.791041 -0.002213 11 1 0 -2.089269 1.714682 -0.001316 12 5 0 1.178044 0.358031 0.000569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.624736 0.000000 3 C 2.906896 1.376626 0.000000 4 C 2.435693 2.435690 1.420280 0.000000 5 C 1.376615 2.906896 2.497379 1.420296 0.000000 6 H 1.089090 3.640982 3.994726 3.405648 2.114915 7 H 2.408794 2.408791 3.617396 4.071792 3.617389 8 H 3.640990 1.089090 2.114912 3.405634 3.994725 9 H 3.991745 2.154151 1.088859 2.152456 3.454174 10 H 3.402846 3.402853 2.161599 1.087700 2.161601 11 H 2.154153 3.991743 3.454163 2.152458 1.088859 12 B 1.549831 1.549804 2.529264 2.876290 2.529273 6 7 8 9 10 6 H 0.000000 7 H 2.778408 0.000000 8 H 4.598810 2.778427 0.000000 9 H 5.077831 4.545321 2.448802 0.000000 10 H 4.271596 5.159492 4.271591 2.442096 0.000000 11 H 2.448830 4.545325 5.077827 4.302775 2.442075 12 B 2.328061 1.195501 2.328045 3.537753 3.963991 11 12 11 H 0.000000 12 B 3.537773 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 1.312367 0.703868 -0.000015 2 6 0 -1.312369 0.703858 -0.000011 3 6 0 -1.248683 -0.671294 -0.000005 4 6 0 0.000004 -1.348035 0.000010 5 6 0 1.248697 -0.671274 0.000002 6 1 0 2.299397 1.164182 -0.000032 7 1 0 -0.000011 2.723757 0.000094 8 1 0 -2.299414 1.164140 -0.000023 9 1 0 -2.151383 -1.280184 0.000009 10 1 0 0.000020 -2.435735 0.000018 11 1 0 2.151392 -1.280172 0.000010 12 5 0 -0.000020 1.528256 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349220 5.1180988 2.6820452 ********************************************************************** 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 -- -10.22003 -10.19741 -10.19740 -10.17894 -10.17893 Alpha occ. eigenvalues -- -6.72466 -0.83213 -0.74551 -0.69004 -0.58555 Alpha occ. eigenvalues -- -0.53945 -0.50648 -0.42598 -0.42416 -0.41475 Alpha occ. eigenvalues -- -0.38386 -0.36130 -0.31205 -0.30615 -0.26276 Alpha occ. eigenvalues -- -0.22847 Alpha virt. eigenvalues -- -0.00466 -0.00218 0.08921 0.13955 0.14119 Alpha virt. eigenvalues -- 0.15415 0.17142 0.18265 0.21271 0.25365 Alpha virt. eigenvalues -- 0.27653 0.30456 0.30588 0.41026 0.41184 Alpha virt. eigenvalues -- 0.45787 0.47789 0.53588 0.54619 0.56884 Alpha virt. eigenvalues -- 0.57849 0.58191 0.59144 0.60580 0.60917 Alpha virt. eigenvalues -- 0.63667 0.65892 0.72686 0.78717 0.81151 Alpha virt. eigenvalues -- 0.82682 0.84118 0.84449 0.84926 0.91546 Alpha virt. eigenvalues -- 0.92865 0.95358 0.98564 1.04892 1.07673 Alpha virt. eigenvalues -- 1.08034 1.15412 1.16852 1.18083 1.28941 Alpha virt. eigenvalues -- 1.33691 1.34701 1.39581 1.40298 1.41155 Alpha virt. eigenvalues -- 1.54273 1.58648 1.61487 1.79235 1.83723 Alpha virt. eigenvalues -- 1.83856 1.86170 1.89280 1.89879 1.93395 Alpha virt. eigenvalues -- 1.96689 1.98083 2.06678 2.11304 2.23051 Alpha virt. eigenvalues -- 2.25431 2.28809 2.29374 2.32867 2.33645 Alpha virt. eigenvalues -- 2.38639 2.39355 2.40341 2.44220 2.45781 Alpha virt. eigenvalues -- 2.47717 2.51693 2.54607 2.55885 2.60204 Alpha virt. eigenvalues -- 2.66966 2.70930 2.71210 2.92310 2.98874 Alpha virt. eigenvalues -- 3.02709 3.13405 3.23098 3.23385 3.29933 Alpha virt. eigenvalues -- 3.40008 3.48265 3.62576 3.84350 4.14757 Alpha virt. eigenvalues -- 4.20493 4.36345 4.45759 4.71877 Beta occ. eigenvalues -- -10.21352 -10.19928 -10.19927 -10.17526 -10.17526 Beta occ. eigenvalues -- -6.72256 -0.82433 -0.74287 -0.67419 -0.57941 Beta occ. eigenvalues -- -0.53446 -0.50243 -0.42345 -0.42114 -0.41084 Beta occ. eigenvalues -- -0.37982 -0.33725 -0.30978 -0.30117 -0.25293 Beta virt. eigenvalues -- -0.13979 0.01377 0.02611 0.09075 0.13963 Beta virt. eigenvalues -- 0.15820 0.16332 0.17384 0.18543 0.22170 Beta virt. eigenvalues -- 0.25602 0.28099 0.30622 0.31144 0.41418 Beta virt. eigenvalues -- 0.41484 0.47427 0.48119 0.54009 0.55856 Beta virt. eigenvalues -- 0.57188 0.58644 0.58996 0.59578 0.60647 Beta virt. eigenvalues -- 0.61610 0.65793 0.66808 0.73757 0.79101 Beta virt. eigenvalues -- 0.81489 0.82622 0.84431 0.84708 0.85155 Beta virt. eigenvalues -- 0.91976 0.92996 0.95636 0.98748 1.05634 Beta virt. eigenvalues -- 1.07872 1.08396 1.17191 1.18450 1.18504 Beta virt. eigenvalues -- 1.29532 1.34532 1.36063 1.39868 1.40846 Beta virt. eigenvalues -- 1.42276 1.55525 1.59067 1.62789 1.79666 Beta virt. eigenvalues -- 1.84007 1.85241 1.86823 1.90135 1.90248 Beta virt. eigenvalues -- 1.94591 1.97396 1.98629 2.06816 2.13209 Beta virt. eigenvalues -- 2.23903 2.25938 2.29437 2.29717 2.33201 Beta virt. eigenvalues -- 2.33960 2.39078 2.39260 2.40495 2.45343 Beta virt. eigenvalues -- 2.45784 2.48012 2.52553 2.54792 2.56938 Beta virt. eigenvalues -- 2.60683 2.67445 2.71230 2.71810 2.92404 Beta virt. eigenvalues -- 2.99140 3.02963 3.13503 3.23135 3.23465 Beta virt. eigenvalues -- 3.30071 3.40284 3.48343 3.63264 3.84586 Beta virt. eigenvalues -- 4.15544 4.20619 4.37203 4.46281 4.72513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867237 -0.022272 -0.023654 -0.034466 0.577967 0.356896 2 C -0.022272 4.867225 0.577957 -0.034466 -0.023653 0.002431 3 C -0.023654 0.577957 4.820825 0.487879 -0.048169 0.000409 4 C -0.034466 -0.034466 0.487879 4.937142 0.487869 0.006685 5 C 0.577967 -0.023653 -0.048169 0.487869 4.820820 -0.034573 6 H 0.356896 0.002431 0.000409 0.006685 -0.034573 0.642249 7 H -0.024639 -0.024638 0.001237 0.001036 0.001237 -0.001682 8 H 0.002431 0.356896 -0.034573 0.006686 0.000409 -0.000077 9 H -0.000033 -0.041888 0.365546 -0.053773 0.005161 0.000011 10 H 0.005093 0.005093 -0.042422 0.367122 -0.042422 -0.000199 11 H -0.041888 -0.000033 0.005161 -0.053774 0.365546 -0.010423 12 B 0.472460 0.472471 -0.025904 -0.055614 -0.025903 -0.044256 7 8 9 10 11 12 1 C -0.024639 0.002431 -0.000033 0.005093 -0.041888 0.472460 2 C -0.024638 0.356896 -0.041888 0.005093 -0.000033 0.472471 3 C 0.001237 -0.034573 0.365546 -0.042422 0.005161 -0.025904 4 C 0.001036 0.006686 -0.053773 0.367122 -0.053774 -0.055614 5 C 0.001237 0.000409 0.005161 -0.042422 0.365546 -0.025903 6 H -0.001682 -0.000077 0.000011 -0.000199 -0.010423 -0.044256 7 H 0.753290 -0.001683 -0.000127 0.000007 -0.000127 0.374382 8 H -0.001683 0.642251 -0.010423 -0.000199 0.000011 -0.044258 9 H -0.000127 -0.010423 0.647767 -0.006597 -0.000146 0.006729 10 H 0.000007 -0.000199 -0.006597 0.622310 -0.006597 0.000522 11 H -0.000127 0.000011 -0.000146 -0.006597 0.647769 0.006729 12 B 0.374382 -0.044258 0.006729 0.000522 0.006729 3.722077 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.290030 -0.000571 -0.000525 -0.014037 -0.018660 0.002366 2 C -0.000571 0.290060 -0.018662 -0.014038 -0.000525 0.000072 3 C -0.000525 -0.018662 -0.157550 0.013547 0.000511 -0.000068 4 C -0.014037 -0.014038 0.013547 0.510959 0.013545 -0.000023 5 C -0.018660 -0.000525 0.000511 0.013545 -0.157543 0.000576 6 H 0.002366 0.000072 -0.000068 -0.000023 0.000576 -0.017989 7 H -0.000570 -0.000570 0.000023 -0.000037 0.000023 0.000060 8 H 0.000072 0.002366 0.000576 -0.000023 -0.000068 0.000003 9 H -0.000047 -0.000061 0.001389 -0.000468 0.000032 -0.000001 10 H -0.000090 -0.000090 0.000448 0.002281 0.000448 0.000006 11 H -0.000060 -0.000047 0.000032 -0.000468 0.001389 0.000332 12 B 0.049630 0.049635 -0.004853 -0.010753 -0.004853 0.000166 7 8 9 10 11 12 1 C -0.000570 0.000072 -0.000047 -0.000090 -0.000060 0.049630 2 C -0.000570 0.002366 -0.000061 -0.000090 -0.000047 0.049635 3 C 0.000023 0.000576 0.001389 0.000448 0.000032 -0.004853 4 C -0.000037 -0.000023 -0.000468 0.002281 -0.000468 -0.010753 5 C 0.000023 -0.000068 0.000032 0.000448 0.001389 -0.004853 6 H 0.000060 0.000003 -0.000001 0.000006 0.000332 0.000166 7 H -0.018278 0.000060 0.000003 0.000000 0.000003 0.005435 8 H 0.000060 -0.017991 0.000332 0.000006 -0.000001 0.000167 9 H 0.000003 0.000332 0.003342 0.000173 -0.000001 0.000070 10 H 0.000000 0.000006 0.000173 -0.026209 0.000173 -0.000011 11 H 0.000003 -0.000001 -0.000001 0.000173 0.003342 0.000070 12 B 0.005435 0.000167 0.000070 -0.000011 0.000070 0.186151 Mulliken charges and spin densities: 1 2 1 C -0.135133 0.307538 2 C -0.135124 0.307569 3 C -0.084292 -0.165132 4 C -0.062326 0.500484 5 C -0.084289 -0.165125 6 H 0.082527 -0.014500 7 H -0.078292 -0.013846 8 H 0.082528 -0.014502 9 H 0.087774 0.004764 10 H 0.098290 -0.022867 11 H 0.087772 0.004764 12 B 0.140564 0.270853 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.052605 0.293038 2 C -0.052596 0.293067 3 C 0.003482 -0.160368 4 C 0.035964 0.477617 5 C 0.003483 -0.160361 12 B 0.062272 0.257007 Electronic spatial extent (au): = 480.1129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.7342 Z= 0.0000 Tot= 1.7342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4141 YY= -35.5559 ZZ= -37.5178 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7484 YY= -0.3933 ZZ= -2.3552 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -21.6168 ZZZ= 0.0000 XYY= 0.0003 XXY= -2.6504 XXZ= -0.0001 XZZ= 0.0000 YZZ= -1.0835 YYZ= -0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3766 YYYY= -333.6280 ZZZZ= -39.3317 XXXY= 0.0004 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= -0.0013 ZZZX= 0.0000 ZZZY= -0.0003 XXYY= -100.9451 XXZZ= -65.8331 YYZZ= -61.7092 XXYZ= -0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877089808072D+02 E-N=-8.815953856281D+02 KE= 2.168021404300D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02393 26.90136 9.59907 8.97333 2 C(13) 0.02393 26.90416 9.60007 8.97426 3 C(13) -0.02430 -27.32330 -9.74963 -9.11407 4 C(13) 0.05177 58.19980 20.76713 19.41336 5 C(13) -0.02430 -27.32204 -9.74918 -9.11365 6 H(1) -0.00452 -20.19109 -7.20468 -6.73502 7 H(1) -0.00329 -14.71567 -5.25092 -4.90862 8 H(1) -0.00452 -20.19300 -7.20536 -6.73566 9 H(1) 0.00151 6.76444 2.41372 2.25637 10 H(1) -0.00732 -32.73163 -11.67946 -10.91810 11 H(1) 0.00151 6.76399 2.41356 2.25622 12 B(11) 0.00951 13.63806 4.86640 4.54917 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.142627 -0.155166 0.297793 2 Atom -0.142643 -0.155181 0.297825 3 Atom 0.055549 0.064053 -0.119603 4 Atom -0.255897 -0.238929 0.494825 5 Atom 0.055547 0.064051 -0.119598 6 Atom 0.020863 -0.017829 -0.003034 7 Atom -0.012536 0.016163 -0.003626 8 Atom 0.020866 -0.017831 -0.003035 9 Atom 0.005364 0.001109 -0.006474 10 Atom -0.034393 0.036522 -0.002129 11 Atom 0.005365 0.001109 -0.006473 12 Atom -0.057798 -0.067272 0.125070 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002788 0.000001 0.000014 2 Atom -0.002787 0.000001 0.000011 3 Atom -0.005857 0.000000 0.000000 4 Atom 0.000000 -0.000004 0.000007 5 Atom 0.005856 0.000000 0.000000 6 Atom 0.013664 -0.000001 0.000000 7 Atom 0.000001 0.000000 0.000003 8 Atom -0.013664 0.000001 0.000000 9 Atom -0.003986 0.000000 0.000000 10 Atom -0.000001 0.000000 0.000000 11 Atom 0.003986 0.000000 0.000000 12 Atom 0.000001 0.000000 -0.000018 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1558 -20.901 -7.458 -6.972 -0.2077 0.9782 0.0000 1 C(13) Bbb -0.1420 -19.060 -6.801 -6.358 0.9782 0.2077 0.0000 Bcc 0.2978 39.961 14.259 13.330 0.0000 0.0000 1.0000 Baa -0.1558 -20.903 -7.459 -6.973 0.2077 0.9782 0.0000 2 C(13) Bbb -0.1421 -19.062 -6.802 -6.358 0.9782 -0.2077 0.0000 Bcc 0.2978 39.965 14.261 13.331 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 0.4542 0.0000 Bcc 0.0670 8.996 3.210 3.001 -0.4542 0.8909 0.0000 Baa -0.2559 -34.339 -12.253 -11.454 1.0000 0.0000 0.0000 4 C(13) Bbb -0.2389 -32.062 -11.440 -10.695 0.0000 1.0000 0.0000 Bcc 0.4948 66.401 23.693 22.149 0.0000 0.0000 1.0000 Baa -0.1196 -16.049 -5.727 -5.353 0.0000 0.0000 1.0000 5 C(13) Bbb 0.0526 7.053 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 -0.0222 -11.828 -4.220 -3.945 -0.3026 0.9531 0.0000 6 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 0.0000 0.0000 1.0000 Bcc 0.0252 13.447 4.798 4.485 0.9531 0.3026 0.0000 Baa -0.0125 -6.689 -2.387 -2.231 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0036 -1.935 -0.690 -0.645 0.0000 -0.0001 1.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 1.0000 0.0001 Baa -0.0222 -11.829 -4.221 -3.946 0.3026 0.9531 0.0000 8 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 0.0000 0.0000 1.0000 Bcc 0.0252 13.448 4.799 4.486 0.9531 -0.3026 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 9 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 -18.351 -6.548 -6.121 1.0000 0.0000 0.0000 10 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 11 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 -0.0673 -11.518 -4.110 -3.842 -0.0001 1.0000 0.0001 12 B(11) Bbb -0.0578 -9.896 -3.531 -3.301 1.0000 0.0001 0.0000 Bcc 0.1251 21.414 7.641 7.143 0.0000 -0.0001 1.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|UB3LYP|6-31G(d,p)|C5H6B1(2)|KN812| 17-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine||Boratabenzene Optimisation||0,2|C,-0.3707073093,0.415867650 6,0.0000203422|C,1.9024511284,1.7281134795,-0.0000866926|C,1.159788077 7,2.8872293962,-0.0010463139|C,-0.2599783852,2.8490422933,-0.001455139 4|C,-1.0030675901,1.6386463336,-0.0009338233|H,-0.9953945012,-0.476254 5255,0.0003694128|H,1.7757270325,-0.6773415501,0.0014969508|H,2.987403 3971,1.822957762,0.000183834|H,1.637161033,3.8658661087,-0.0014992589| H,-0.8037883348,3.7910412676,-0.0022129927|H,-2.0892689605,1.714682075 2,-0.001316111|B,1.1780435724,0.3580313487,0.0005687921||Version=EM64W -G09RevD.01|State=2-A|HF=-218.9560886|S2=0.775688|S2-1=0.|S2A=0.750396 |RMSD=9.890e-009|RMSF=8.353e-005|Dipole=-0.3410924,0.5908926,-0.000494 5|Quadrupole=1.4595589,0.2914526,-1.7510115,1.011369,0.0003035,-0.0008 278|PG=C01 [X(C5H6B1)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 20:24:11 2014.