Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2216. 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 08-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\boratabenzene (negat ively)\wfong_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 = -1 Multiplicity = 1 C -1.33127 0.5418 0. C 0.06389 0.5418 0. C 0.76143 1.74955 0. C 0.06377 2.95806 -0.0012 C -2.02865 1.74977 -0.00068 H -1.88103 -0.41052 0.00045 H 0.6134 -0.41072 0.00132 H 1.86111 1.74963 0.00063 H 0.61397 3.9102 -0.00126 H -1.88117 3.91026 -0.00263 H -3.12826 1.74995 -0.00086 B -1.33105 2.95798 -0.00168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3948 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 119.992 estimate D2E/DX2 ! ! A16 A(4,12,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0113 estimate D2E/DX2 ! ! A18 A(5,12,10) 119.984 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,12) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,4,12,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0311 estimate D2E/DX2 ! ! D21 D(1,5,12,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 179.975 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 179.9881 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331269 0.541796 0.000000 2 6 0 0.063891 0.541796 0.000000 3 6 0 0.761429 1.749547 0.000000 4 6 0 0.063775 2.958056 -0.001199 5 6 0 -2.028651 1.749772 -0.000682 6 1 0 -1.881028 -0.410521 0.000450 7 1 0 0.613399 -0.410717 0.001315 8 1 0 1.861109 1.749627 0.000634 9 1 0 0.613975 3.910199 -0.001258 10 1 0 -1.881172 3.910259 -0.002631 11 1 0 -3.128255 1.749955 -0.000862 12 5 0 -1.331050 2.957978 -0.001678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 1.394829 2.416183 2.790080 2.416236 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 2.165331 7 H 2.165414 1.099655 2.165330 3.413316 3.412938 8 H 3.413229 2.165375 1.099680 2.165806 3.889760 9 H 3.889745 3.413024 2.165678 1.099680 3.413344 10 H 3.413055 3.889707 3.413506 2.165528 2.165516 11 H 2.165365 3.413128 3.889684 3.412999 1.099604 12 B 2.416183 2.789946 2.416356 1.394825 1.395138 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 B 3.413102 3.889601 3.413209 2.165606 1.099761 11 12 11 H 0.000000 12 B 2.165471 0.000000 Stoichiometry C5H6B(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 -1.207653 -0.664281 0.000004 2 6 0 0.001130 -1.360925 -0.000362 3 6 0 1.208551 -0.662816 0.000193 4 6 0 1.207540 0.732610 -0.000084 5 6 0 -1.208695 0.730548 0.000244 6 1 0 -2.159491 -1.214869 0.000016 7 1 0 0.001613 -2.460580 0.000226 8 1 0 2.161368 -1.211850 0.000539 9 1 0 2.159673 1.282827 0.000295 10 1 0 -0.002123 2.528781 -0.000423 11 1 0 -2.161314 1.279771 0.000353 12 5 0 -0.000993 1.429020 -0.000196 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8141014 5.6864693 2.8747887 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted 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 21 beta electrons nuclear repulsion energy 193.2964869991 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. Keep R1 ints in memory in canonical form, NReq=27367172. 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(RB3LYP) = -218.990500115 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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 -- -9.97847 -9.97843 -9.97265 -9.92651 -9.92650 Alpha occ. eigenvalues -- -6.41793 -0.60867 -0.51528 -0.46281 -0.36603 Alpha occ. eigenvalues -- -0.32538 -0.29239 -0.20253 -0.20047 -0.19566 Alpha occ. eigenvalues -- -0.17093 -0.13554 -0.08233 -0.07977 -0.03038 Alpha occ. eigenvalues -- 0.00520 Alpha virt. eigenvalues -- 0.21966 0.24658 0.27079 0.31949 0.33857 Alpha virt. eigenvalues -- 0.35379 0.35584 0.39649 0.45097 0.47656 Alpha virt. eigenvalues -- 0.50458 0.51399 0.52190 0.61148 0.62494 Alpha virt. eigenvalues -- 0.66480 0.68064 0.73517 0.76498 0.78898 Alpha virt. eigenvalues -- 0.80341 0.80737 0.81699 0.86495 0.87188 Alpha virt. eigenvalues -- 0.92420 0.92998 0.95036 1.00219 1.00372 Alpha virt. eigenvalues -- 1.02526 1.03063 1.05147 1.09419 1.11594 Alpha virt. eigenvalues -- 1.13052 1.21518 1.28008 1.28639 1.30306 Alpha virt. eigenvalues -- 1.34164 1.41545 1.41767 1.41785 1.49942 Alpha virt. eigenvalues -- 1.57016 1.60054 1.62215 1.62579 1.64697 Alpha virt. eigenvalues -- 1.75690 1.88668 1.93457 2.08620 2.10873 Alpha virt. eigenvalues -- 2.14633 2.15707 2.15772 2.15955 2.21422 Alpha virt. eigenvalues -- 2.21776 2.26116 2.27405 2.44477 2.51898 Alpha virt. eigenvalues -- 2.52599 2.55131 2.56266 2.58500 2.60126 Alpha virt. eigenvalues -- 2.60790 2.60839 2.61888 2.68009 2.69331 Alpha virt. eigenvalues -- 2.69977 2.74887 2.79028 2.79060 2.85947 Alpha virt. eigenvalues -- 2.96847 2.99566 3.04008 3.19397 3.25201 Alpha virt. eigenvalues -- 3.28534 3.40826 3.42372 3.46379 3.55328 Alpha virt. eigenvalues -- 3.70008 3.72902 3.89477 4.19761 4.42322 Alpha virt. eigenvalues -- 4.42820 4.66757 4.70835 5.01069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887822 0.512871 -0.039064 -0.035780 0.587840 0.320952 2 C 0.512871 5.033459 0.513165 -0.026876 -0.026847 -0.075817 3 C -0.039064 0.513165 4.887955 0.587442 -0.035804 0.007528 4 C -0.035780 -0.026876 0.587442 4.678025 -0.008187 0.000245 5 C 0.587840 -0.026847 -0.035804 -0.008187 4.678103 -0.054886 6 H 0.320952 -0.075817 0.007528 0.000245 -0.054886 0.847051 7 H -0.055965 0.341886 -0.055996 0.005774 0.005777 -0.009850 8 H 0.007525 -0.075818 0.320969 -0.054845 0.000244 -0.000212 9 H 0.001085 0.009254 -0.046676 0.313647 0.004347 0.000023 10 H 0.001280 0.003300 0.001282 -0.028525 -0.028583 -0.000400 11 H -0.046693 0.009256 0.001086 0.004340 0.313643 -0.015313 12 B -0.015752 -0.109768 -0.015734 0.591184 0.590814 0.012258 7 8 9 10 11 12 1 C -0.055965 0.007525 0.001085 0.001280 -0.046693 -0.015752 2 C 0.341886 -0.075818 0.009254 0.003300 0.009256 -0.109768 3 C -0.055996 0.320969 -0.046676 0.001282 0.001086 -0.015734 4 C 0.005774 -0.054845 0.313647 -0.028525 0.004340 0.591184 5 C 0.005777 0.000244 0.004347 -0.028583 0.313643 0.590814 6 H -0.009850 -0.000212 0.000023 -0.000400 -0.015313 0.012258 7 H 0.807410 -0.009860 -0.000264 0.000030 -0.000264 0.001027 8 H -0.009860 0.846959 -0.015291 -0.000399 0.000023 0.012251 9 H -0.000264 -0.015291 0.861468 -0.007005 -0.000327 -0.069655 10 H 0.000030 -0.000399 -0.007005 0.960683 -0.006998 0.304853 11 H -0.000264 0.000023 -0.000327 -0.006998 0.861409 -0.069619 12 B 0.001027 0.012251 -0.069655 0.304853 -0.069619 3.961398 Mulliken charges: 1 1 C -0.126122 2 C -0.108064 3 C -0.126153 4 C -0.026443 5 C -0.026460 6 H -0.031580 7 H -0.029707 8 H -0.031548 9 H -0.050606 10 H -0.199518 11 H -0.050543 12 B -0.193257 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157702 2 C -0.137770 3 C -0.157701 4 C -0.077049 5 C -0.077003 12 B -0.392775 Electronic spatial extent (au): = 475.7430 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -2.5878 Z= 0.0008 Tot= 2.5878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5123 YY= -48.7417 ZZ= -41.3523 XY= 0.0022 XZ= 0.0009 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0231 YY= -4.2063 ZZ= 3.1831 XY= 0.0022 XZ= 0.0009 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0056 YYY= -22.0188 ZZZ= 0.0014 XYY= 0.0069 XXY= -3.4202 XXZ= 0.0015 XZZ= -0.0010 YZZ= -1.7073 YYZ= 0.0052 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5526 YYYY= -394.6432 ZZZZ= -45.8838 XXXY= -0.0015 XXXZ= 0.0029 YYYX= 0.0337 YYYZ= 0.0032 ZZZX= 0.0011 ZZZY= -0.0005 XXYY= -117.3946 XXZZ= -67.1748 YYZZ= -68.6446 XXYZ= 0.0003 YYXZ= 0.0009 ZZXY= 0.0005 N-N= 1.932964869991D+02 E-N=-9.027828599172D+02 KE= 2.176217743848D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013528247 -0.005357014 -0.000012359 2 6 0.009109911 -0.016237696 0.000098719 3 6 0.011358968 0.009560416 -0.000046919 4 6 0.084214826 0.004524742 0.000057193 5 6 -0.046031302 -0.070120425 0.000014460 6 1 0.004420566 -0.000501518 0.000003006 7 1 -0.002240866 0.003920925 -0.000028907 8 1 -0.001826366 -0.004079556 -0.000001520 9 1 0.007551408 -0.005192158 -0.000007512 10 1 -0.034550294 0.059843288 -0.000054560 11 1 0.000666921 -0.009169400 0.000011488 12 5 -0.019145526 0.032808394 -0.000033088 ------------------------------------------------------------------- Cartesian Forces: Max 0.084214826 RMS 0.024366264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093207920 RMS 0.021351912 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02262 Eigenvalues --- 0.02394 0.02444 0.02577 0.02684 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-5.33529790D-02 EMin= 2.15315630D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.06524229 RMS(Int)= 0.00115755 Iteration 2 RMS(Cart)= 0.00150335 RMS(Int)= 0.00022298 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01496 0.00000 0.01904 0.01870 2.65517 R2 2.63584 0.00750 0.00000 0.01253 0.01252 2.64837 R3 2.07796 -0.00178 0.00000 -0.00393 -0.00393 2.07403 R4 2.63562 0.01521 0.00000 0.01942 0.01908 2.65471 R5 2.07805 -0.00452 0.00000 -0.01001 -0.01001 2.06804 R6 2.63697 0.00714 0.00000 0.01194 0.01192 2.64890 R7 2.07809 -0.00183 0.00000 -0.00405 -0.00405 2.07405 R8 2.07809 -0.00072 0.00000 -0.00159 -0.00159 2.07650 R9 2.63584 0.09321 0.00000 0.16159 0.16193 2.79777 R10 2.07795 -0.00067 0.00000 -0.00148 -0.00148 2.07647 R11 2.63643 0.09300 0.00000 0.16142 0.16175 2.79818 R12 2.07825 0.06910 0.00000 0.15315 0.15315 2.23140 A1 2.09437 0.00949 0.00000 0.01859 0.01823 2.11260 A2 2.09435 -0.00898 0.00000 -0.02648 -0.02631 2.06804 A3 2.09447 -0.00051 0.00000 0.00790 0.00807 2.10254 A4 2.09455 0.01333 0.00000 0.01928 0.01858 2.11313 A5 2.09406 -0.00665 0.00000 -0.00956 -0.00921 2.08485 A6 2.09458 -0.00669 0.00000 -0.00971 -0.00937 2.08521 A7 2.09429 0.00954 0.00000 0.01871 0.01835 2.11265 A8 2.09462 -0.00901 0.00000 -0.02655 -0.02637 2.06825 A9 2.09427 -0.00053 0.00000 0.00784 0.00802 2.10229 A10 2.09407 -0.00753 0.00000 -0.03800 -0.03817 2.05589 A11 2.09429 -0.00393 0.00000 -0.00100 -0.00066 2.09363 A12 2.09483 0.01146 0.00000 0.03900 0.03883 2.13366 A13 2.09453 -0.00755 0.00000 -0.03813 -0.03830 2.05624 A14 2.09440 -0.00395 0.00000 -0.00102 -0.00068 2.09371 A15 2.09426 0.01150 0.00000 0.03915 0.03898 2.13324 A16 2.09448 -0.02447 0.00000 -0.05455 -0.05382 2.04065 A17 2.09459 0.01222 0.00000 0.02720 0.02684 2.12143 A18 2.09411 0.01226 0.00000 0.02735 0.02699 2.12110 D1 0.00056 -0.00001 0.00000 -0.00016 -0.00016 0.00041 D2 3.14078 0.00001 0.00000 0.00016 0.00016 3.14094 D3 -3.14112 -0.00001 0.00000 -0.00014 -0.00014 -3.14126 D4 -0.00091 0.00002 0.00000 0.00017 0.00017 -0.00073 D5 3.14140 0.00001 0.00000 0.00008 0.00007 3.14148 D6 0.00026 0.00000 0.00000 -0.00008 -0.00008 0.00018 D7 -0.00010 0.00001 0.00000 0.00007 0.00006 -0.00003 D8 -3.14124 -0.00001 0.00000 -0.00009 -0.00009 -3.14133 D9 -0.00099 0.00002 0.00000 0.00027 0.00028 -0.00071 D10 3.14093 0.00001 0.00000 0.00017 0.00017 3.14110 D11 -3.14120 -0.00001 0.00000 -0.00004 -0.00004 -3.14124 D12 0.00072 -0.00002 0.00000 -0.00015 -0.00015 0.00057 D13 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D14 0.00060 -0.00002 0.00000 -0.00018 -0.00018 0.00042 D15 -0.00026 0.00000 0.00000 0.00005 0.00005 -0.00021 D16 -3.14132 -0.00001 0.00000 -0.00008 -0.00008 -3.14140 D17 0.00023 -0.00001 0.00000 -0.00007 -0.00007 0.00015 D18 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D19 -3.14083 -0.00002 0.00000 -0.00019 -0.00018 -3.14101 D20 0.00054 -0.00001 0.00000 -0.00008 -0.00008 0.00046 D21 -0.00066 0.00002 0.00000 0.00021 0.00021 -0.00045 D22 3.14116 0.00001 0.00000 0.00010 0.00010 3.14126 D23 3.14138 0.00001 0.00000 0.00007 0.00007 3.14145 D24 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.093208 0.000450 NO RMS Force 0.021352 0.000300 NO Maximum Displacement 0.255548 0.001800 NO RMS Displacement 0.064906 0.001200 NO Predicted change in Energy=-2.856869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340358 0.527254 0.000022 2 6 0 0.064637 0.540359 0.000135 3 6 0 0.778452 1.750300 -0.000027 4 6 0 0.111419 2.983156 -0.001165 5 6 0 -2.074234 1.721199 -0.000744 6 1 0 -1.854865 -0.442206 0.000474 7 1 0 0.611606 -0.407506 0.001366 8 1 0 1.875296 1.711291 0.000548 9 1 0 0.722548 3.896374 -0.001250 10 1 0 -1.959108 4.045489 -0.002679 11 1 0 -3.170684 1.649068 -0.000907 12 5 0 -1.368560 3.022966 -0.001684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405056 0.000000 3 C 2.446466 1.404809 0.000000 4 C 2.852913 2.443245 1.401737 0.000000 5 C 1.401456 2.443184 2.852834 2.523809 0.000000 6 H 1.097529 2.156367 3.426578 3.949604 2.174499 7 H 2.164242 1.094360 2.164247 3.427357 3.427116 8 H 3.426715 2.156287 1.097538 2.174605 3.949543 9 H 3.950513 3.419896 2.146803 1.098839 3.543074 10 H 3.572232 4.047405 3.572413 2.327152 2.327140 11 H 2.146756 3.420020 3.950433 3.542879 1.098820 12 B 2.495872 2.866600 2.495865 1.480514 1.480734 6 7 8 9 10 6 H 0.000000 7 H 2.466715 0.000000 8 H 4.307163 2.467025 0.000000 9 H 5.046418 4.305310 2.470510 0.000000 10 H 4.488906 5.141765 4.489003 2.685799 0.000000 11 H 2.470791 4.305255 5.046364 4.495291 2.685285 12 B 3.499130 3.960960 3.499014 2.266180 1.180805 11 12 11 H 0.000000 12 B 2.266109 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 -1.223371 -0.675966 -0.000002 2 6 0 -0.000125 -1.367234 -0.000270 3 6 0 1.223095 -0.676422 0.000128 4 6 0 1.261994 0.724776 -0.000054 5 6 0 -1.261815 0.724963 0.000181 6 1 0 -2.153734 -1.258197 -0.000016 7 1 0 -0.000475 -2.461594 0.000217 8 1 0 2.153429 -1.258719 0.000376 9 1 0 2.247904 1.209985 0.000265 10 1 0 0.000223 2.680171 -0.000330 11 1 0 -2.247387 1.210818 0.000276 12 5 0 0.000276 1.499366 -0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6008441 5.3958812 2.7482263 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 21 beta electrons nuclear repulsion energy 189.4183082862 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= 1.01D-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\wf710\Desktop\3rdyearlab\Part TWO\boratabenzene (negatively)\wfong_boratabenzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 0.000438 Ang= -0.05 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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(RB3LYP) = -219.018058116 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002882808 0.003638748 -0.000013619 2 6 0.003209107 -0.005799726 0.000067748 3 6 -0.001710198 0.004559669 -0.000035378 4 6 0.019479338 -0.000978668 0.000029943 5 6 -0.008920304 -0.017119234 -0.000016932 6 1 0.001692251 -0.000000084 0.000003494 7 1 -0.000650977 0.001158442 -0.000020728 8 1 -0.000854456 -0.001479120 -0.000001030 9 1 0.002416092 -0.002905061 -0.000008430 10 1 -0.008994155 0.015590128 -0.000010378 11 1 0.001294782 -0.003572792 0.000004907 12 5 -0.004078672 0.006907698 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.019479338 RMS 0.005932060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020969570 RMS 0.005105350 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.76D-02 DEPred=-2.86D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02258 Eigenvalues --- 0.02408 0.02457 0.02567 0.02684 0.15926 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21775 0.22000 0.22030 0.33424 0.33718 Eigenvalues --- 0.33720 0.33722 0.33725 0.33847 0.41511 Eigenvalues --- 0.42271 0.46120 0.46456 0.46468 0.48320 RFO step: Lambda=-6.97957724D-04 EMin= 2.15306960D-02 Quartic linear search produced a step of 0.41854. Iteration 1 RMS(Cart)= 0.03333769 RMS(Int)= 0.00055680 Iteration 2 RMS(Cart)= 0.00067239 RMS(Int)= 0.00014810 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65517 0.00097 0.00783 -0.00861 -0.00100 2.65417 R2 2.64837 -0.00111 0.00524 -0.00896 -0.00373 2.64464 R3 2.07403 -0.00079 -0.00165 -0.00163 -0.00327 2.07076 R4 2.65471 0.00109 0.00799 -0.00842 -0.00066 2.65405 R5 2.06804 -0.00133 -0.00419 -0.00125 -0.00543 2.06261 R6 2.64890 -0.00126 0.00499 -0.00916 -0.00418 2.64472 R7 2.07405 -0.00080 -0.00169 -0.00161 -0.00331 2.07074 R8 2.07650 -0.00107 -0.00067 -0.00381 -0.00447 2.07203 R9 2.79777 0.02097 0.06777 -0.00488 0.06311 2.86088 R10 2.07647 -0.00106 -0.00062 -0.00380 -0.00442 2.07205 R11 2.79818 0.02088 0.06770 -0.00499 0.06293 2.86111 R12 2.23140 0.01800 0.06410 0.00928 0.07338 2.30478 A1 2.11260 0.00390 0.00763 0.01084 0.01823 2.13084 A2 2.06804 -0.00350 -0.01101 -0.01247 -0.02336 2.04468 A3 2.10254 -0.00040 0.00338 0.00163 0.00513 2.10767 A4 2.11313 0.00058 0.00778 -0.01739 -0.01007 2.10305 A5 2.08485 -0.00028 -0.00386 0.00880 0.00518 2.09002 A6 2.08521 -0.00031 -0.00392 0.00859 0.00490 2.09011 A7 2.11265 0.00391 0.00768 0.01081 0.01825 2.13090 A8 2.06825 -0.00352 -0.01104 -0.01258 -0.02350 2.04475 A9 2.10229 -0.00039 0.00335 0.00177 0.00525 2.10754 A10 2.05589 -0.00354 -0.01598 -0.02044 -0.03653 2.01937 A11 2.09363 -0.00045 -0.00028 0.00416 0.00411 2.09774 A12 2.13366 0.00398 0.01625 0.01628 0.03242 2.16608 A13 2.05624 -0.00356 -0.01603 -0.02060 -0.03674 2.01949 A14 2.09371 -0.00046 -0.00029 0.00412 0.00405 2.09776 A15 2.13324 0.00402 0.01632 0.01649 0.03269 2.16593 A16 2.04065 -0.00749 -0.02253 -0.01253 -0.03458 2.00608 A17 2.12143 0.00373 0.01123 0.00621 0.01720 2.13863 A18 2.12110 0.00375 0.01130 0.00632 0.01737 2.13848 D1 0.00041 -0.00001 -0.00007 -0.00059 -0.00066 -0.00025 D2 3.14094 0.00001 0.00007 0.00069 0.00076 -3.14149 D3 -3.14126 -0.00001 -0.00006 -0.00054 -0.00060 3.14132 D4 -0.00073 0.00001 0.00007 0.00074 0.00081 0.00008 D5 3.14148 0.00000 0.00003 0.00020 0.00021 -3.14150 D6 0.00018 0.00000 -0.00003 -0.00028 -0.00031 -0.00013 D7 -0.00003 0.00000 0.00003 0.00014 0.00016 0.00012 D8 -3.14133 -0.00001 -0.00004 -0.00033 -0.00036 3.14149 D9 -0.00071 0.00002 0.00012 0.00105 0.00117 0.00046 D10 3.14110 0.00001 0.00007 0.00069 0.00076 -3.14133 D11 -3.14124 0.00000 -0.00002 -0.00022 -0.00024 -3.14149 D12 0.00057 -0.00001 -0.00006 -0.00059 -0.00065 -0.00008 D13 -3.14158 0.00000 -0.00002 -0.00019 -0.00022 3.14138 D14 0.00042 -0.00001 -0.00007 -0.00062 -0.00069 -0.00027 D15 -0.00021 0.00000 0.00002 0.00018 0.00020 -0.00001 D16 -3.14140 0.00000 -0.00003 -0.00025 -0.00027 3.14152 D17 0.00015 0.00000 -0.00003 -0.00021 -0.00025 -0.00009 D18 -3.14155 0.00000 0.00001 0.00009 0.00010 -3.14146 D19 -3.14101 -0.00001 -0.00008 -0.00066 -0.00074 3.14143 D20 0.00046 -0.00001 -0.00003 -0.00035 -0.00040 0.00007 D21 -0.00045 0.00001 0.00009 0.00066 0.00074 0.00029 D22 3.14126 0.00001 0.00004 0.00035 0.00039 -3.14153 D23 3.14145 0.00000 0.00003 0.00017 0.00018 -3.14155 D24 -0.00002 0.00000 -0.00002 -0.00014 -0.00016 -0.00019 Item Value Threshold Converged? Maximum Force 0.020970 0.000450 NO RMS Force 0.005105 0.000300 NO Maximum Displacement 0.129620 0.001800 NO RMS Displacement 0.033244 0.001200 NO Predicted change in Energy=-1.768108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338659 0.532084 0.000084 2 6 0 0.065852 0.538121 0.000684 3 6 0 0.773381 1.751347 -0.000133 4 6 0 0.123718 2.990950 -0.001019 5 6 0 -2.087182 1.714567 -0.001038 6 1 0 -1.834521 -0.445101 0.000508 7 1 0 0.611525 -0.407172 0.001463 8 1 0 1.867572 1.692197 0.000134 9 1 0 0.778081 3.870757 -0.001401 10 1 0 -1.998561 4.114081 -0.002389 11 1 0 -3.176342 1.588050 -0.001325 12 5 0 -1.388716 3.057861 -0.001479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404524 0.000000 3 C 2.438712 1.404463 0.000000 4 C 2.860869 2.453512 1.399528 0.000000 5 C 1.399484 2.453484 2.860800 2.552887 0.000000 6 H 1.095797 2.139660 3.409624 3.954889 2.174398 7 H 2.164584 1.091485 2.164579 3.432957 3.432900 8 H 3.409660 2.139646 1.095789 2.174348 3.954818 9 H 3.953142 3.407893 2.119416 1.096473 3.585930 10 H 3.642276 4.129079 3.642276 2.401144 2.401150 11 H 2.119468 3.407957 3.953097 3.585878 1.096483 12 B 2.526273 2.909443 2.526191 1.513913 1.514033 6 7 8 9 10 6 H 0.000000 7 H 2.446340 0.000000 8 H 4.274756 2.446427 0.000000 9 H 5.045030 4.281171 2.435799 0.000000 10 H 4.562133 5.220564 4.562073 2.787283 0.000000 11 H 2.436019 4.281221 5.044989 4.565984 2.787113 12 B 3.531217 4.000928 3.531070 2.314262 1.219636 11 12 11 H 0.000000 12 B 2.314293 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 -1.219626 -0.676979 -0.000001 2 6 0 -0.000484 -1.374389 0.000140 3 6 0 1.219086 -0.677851 -0.000115 4 6 0 1.276701 0.720490 0.000025 5 6 0 -1.276186 0.721361 -0.000103 6 1 0 -2.137835 -1.275028 -0.000054 7 1 0 -0.000906 -2.465874 0.000120 8 1 0 2.136920 -1.276461 -0.000246 9 1 0 2.283436 1.154928 0.000003 10 1 0 0.000957 2.754690 0.000089 11 1 0 -2.282548 1.156689 -0.000114 12 5 0 0.000606 1.535054 0.000106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5042362 5.3478559 2.7124597 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 21 beta electrons nuclear repulsion energy 188.3914920384 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= 1.04D-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\wf710\Desktop\3rdyearlab\Part TWO\boratabenzene (negatively)\wfong_boratabenzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000110 Ang= -0.01 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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(RB3LYP) = -219.020501032 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797185 0.001021740 0.000004524 2 6 0.000199820 -0.000401303 -0.000029808 3 6 -0.001271383 -0.000137013 0.000027545 4 6 0.001268228 -0.000251477 -0.000005834 5 6 -0.000413306 -0.001162084 0.000018291 6 1 -0.001034502 -0.000183680 0.000003175 7 1 0.000051202 -0.000081496 -0.000000407 8 1 0.000681195 0.000793807 0.000002173 9 1 -0.000186634 0.000551893 -0.000002990 10 1 0.000289241 -0.000494077 0.000004991 11 1 -0.000376915 0.000428137 -0.000005075 12 5 -0.000004130 -0.000084449 -0.000016584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271383 RMS 0.000524880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965771 RMS 0.000390774 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.44D-03 DEPred=-1.77D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4556D-01 Trust test= 1.38D+00 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02254 Eigenvalues --- 0.02421 0.02469 0.02561 0.02684 0.15400 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16126 Eigenvalues --- 0.21444 0.22000 0.22054 0.30275 0.33720 Eigenvalues --- 0.33721 0.33721 0.33735 0.33791 0.39353 Eigenvalues --- 0.42259 0.45181 0.46454 0.46468 0.47008 RFO step: Lambda=-3.20962199D-05 EMin= 2.15300737D-02 Quartic linear search produced a step of -0.03694. Iteration 1 RMS(Cart)= 0.00286746 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65417 0.00067 0.00004 0.00143 0.00147 2.65564 R2 2.64464 -0.00054 0.00014 -0.00125 -0.00111 2.64353 R3 2.07076 0.00063 0.00012 0.00171 0.00183 2.07259 R4 2.65405 0.00069 0.00002 0.00149 0.00152 2.65557 R5 2.06261 0.00010 0.00020 0.00011 0.00031 2.06292 R6 2.64472 -0.00055 0.00015 -0.00128 -0.00113 2.64360 R7 2.07074 0.00064 0.00012 0.00172 0.00185 2.07259 R8 2.07203 0.00033 0.00017 0.00081 0.00098 2.07301 R9 2.86088 0.00006 -0.00233 0.00201 -0.00032 2.86056 R10 2.07205 0.00032 0.00016 0.00079 0.00096 2.07301 R11 2.86111 0.00001 -0.00232 0.00190 -0.00043 2.86068 R12 2.30478 -0.00057 -0.00271 0.00055 -0.00216 2.30262 A1 2.13084 0.00019 -0.00067 0.00153 0.00086 2.13169 A2 2.04468 0.00077 0.00086 0.00410 0.00496 2.04964 A3 2.10767 -0.00097 -0.00019 -0.00563 -0.00582 2.10185 A4 2.10305 -0.00026 0.00037 -0.00113 -0.00075 2.10231 A5 2.09002 0.00013 -0.00019 0.00059 0.00039 2.09042 A6 2.09011 0.00012 -0.00018 0.00054 0.00035 2.09046 A7 2.13090 0.00018 -0.00067 0.00149 0.00082 2.13172 A8 2.04475 0.00077 0.00087 0.00406 0.00492 2.04967 A9 2.10754 -0.00095 -0.00019 -0.00555 -0.00574 2.10179 A10 2.01937 0.00070 0.00135 0.00298 0.00433 2.02370 A11 2.09774 -0.00041 -0.00015 -0.00181 -0.00196 2.09578 A12 2.16608 -0.00029 -0.00120 -0.00118 -0.00237 2.16371 A13 2.01949 0.00069 0.00136 0.00292 0.00428 2.02377 A14 2.09776 -0.00040 -0.00015 -0.00182 -0.00197 2.09579 A15 2.16593 -0.00028 -0.00121 -0.00110 -0.00230 2.16363 A16 2.00608 0.00069 0.00128 0.00173 0.00300 2.00908 A17 2.13863 -0.00035 -0.00064 -0.00089 -0.00152 2.13711 A18 2.13848 -0.00034 -0.00064 -0.00084 -0.00148 2.13700 D1 -0.00025 0.00001 0.00002 0.00032 0.00035 0.00010 D2 -3.14149 0.00000 -0.00003 -0.00003 -0.00005 -3.14155 D3 3.14132 0.00001 0.00002 0.00032 0.00034 -3.14153 D4 0.00008 0.00000 -0.00003 -0.00003 -0.00006 0.00001 D5 -3.14150 0.00000 -0.00001 -0.00012 -0.00013 3.14156 D6 -0.00013 0.00000 0.00001 0.00010 0.00011 -0.00002 D7 0.00012 0.00000 -0.00001 -0.00011 -0.00012 0.00000 D8 3.14149 0.00000 0.00001 0.00011 0.00012 -3.14157 D9 0.00046 -0.00001 -0.00004 -0.00054 -0.00058 -0.00013 D10 -3.14133 -0.00001 -0.00003 -0.00027 -0.00029 3.14157 D11 -3.14149 0.00000 0.00001 -0.00019 -0.00018 3.14152 D12 -0.00008 0.00000 0.00002 0.00008 0.00011 0.00003 D13 3.14138 0.00001 0.00001 0.00028 0.00029 -3.14151 D14 -0.00027 0.00001 0.00003 0.00032 0.00035 0.00007 D15 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D16 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D17 -0.00009 0.00000 0.00001 0.00009 0.00010 0.00001 D18 -3.14146 0.00000 0.00000 -0.00013 -0.00014 3.14159 D19 3.14143 0.00000 0.00003 0.00013 0.00016 3.14159 D20 0.00007 0.00000 0.00001 -0.00009 -0.00008 -0.00001 D21 0.00029 -0.00001 -0.00003 -0.00030 -0.00032 -0.00004 D22 -3.14153 0.00000 -0.00001 -0.00007 -0.00009 3.14157 D23 -3.14155 0.00000 -0.00001 -0.00006 -0.00006 3.14157 D24 -0.00019 0.00000 0.00001 0.00017 0.00018 -0.00001 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.010900 0.001800 NO RMS Displacement 0.002868 0.001200 NO Predicted change in Energy=-1.910199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338765 0.531444 0.000089 2 6 0 0.066528 0.536944 0.000494 3 6 0 0.774021 1.751123 0.000004 4 6 0 0.125202 2.990493 -0.001045 5 6 0 -2.087536 1.713077 -0.000921 6 1 0 -1.840289 -0.443937 0.000566 7 1 0 0.612294 -0.408487 0.001243 8 1 0 1.869485 1.697708 0.000379 9 1 0 0.776456 3.873246 -0.001429 10 1 0 -1.996414 4.110364 -0.002508 11 1 0 -3.177671 1.590645 -0.001186 12 5 0 -1.387161 3.055122 -0.001596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405304 0.000000 3 C 2.439566 1.405268 0.000000 4 C 2.861840 2.454251 1.398931 0.000000 5 C 1.398898 2.454237 2.861810 2.554995 0.000000 6 H 1.096765 2.144312 3.413635 3.957078 2.171138 7 H 2.165664 1.091650 2.165657 3.433705 3.433673 8 H 3.413656 2.144302 1.096766 2.171133 3.957051 9 H 3.954972 3.410999 2.122125 1.096989 3.587308 10 H 3.638843 4.126144 3.638865 2.399034 2.399019 11 H 2.122142 3.411029 3.954950 3.587275 1.096989 12 B 2.524142 2.907651 2.524109 1.513743 1.513806 6 7 8 9 10 6 H 0.000000 7 H 2.452839 0.000000 8 H 4.283581 2.452874 0.000000 9 H 5.048309 4.284879 2.434683 0.000000 10 H 4.556978 5.217795 4.556983 2.782990 0.000000 11 H 2.434773 4.284900 5.048292 4.565675 2.782868 12 B 3.528277 3.999301 3.528218 2.313129 1.218494 11 12 11 H 0.000000 12 B 2.313140 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 -1.219875 -0.676906 0.000013 2 6 0 -0.000155 -1.374875 -0.000034 3 6 0 1.219691 -0.677198 0.000036 4 6 0 1.277581 0.720534 0.000002 5 6 0 -1.277414 0.720808 0.000012 6 1 0 -2.141940 -1.270784 0.000019 7 1 0 -0.000300 -2.466525 -0.000075 8 1 0 2.141642 -1.271254 0.000021 9 1 0 2.282991 1.159322 -0.000021 10 1 0 0.000287 2.751269 -0.000048 11 1 0 -2.282684 1.159918 0.000021 12 5 0 0.000208 1.532776 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104276 5.3407214 2.7121237 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 21 beta electrons nuclear repulsion energy 188.3724041800 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= 1.04D-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\wf710\Desktop\3rdyearlab\Part TWO\boratabenzene (negatively)\wfong_boratabenzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000121 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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(RB3LYP) = -219.020522264 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361354 0.000240743 -0.000004797 2 6 0.000067227 -0.000147754 0.000008366 3 6 -0.000384577 -0.000164483 -0.000010783 4 6 0.000470472 0.000033786 0.000001897 5 6 -0.000261235 -0.000352214 0.000000729 6 1 -0.000100391 -0.000010947 -0.000000720 7 1 -0.000034918 0.000063691 0.000001760 8 1 0.000058974 0.000077952 0.000000745 9 1 -0.000136292 -0.000004545 0.000001654 10 1 0.000011689 -0.000014095 -0.000000071 11 1 0.000072973 0.000110361 0.000000481 12 5 -0.000125274 0.000167504 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470472 RMS 0.000158995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159878 RMS 0.000068996 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.12D-05 DEPred=-1.91D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 8.4853D-01 4.3381D-02 Trust test= 1.11D+00 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02156 0.02254 Eigenvalues --- 0.02420 0.02467 0.02561 0.02684 0.13525 Eigenvalues --- 0.15812 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21107 0.22000 0.22107 0.30328 0.33449 Eigenvalues --- 0.33720 0.33721 0.33724 0.34341 0.39325 Eigenvalues --- 0.42265 0.46421 0.46466 0.46566 0.47050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.71347832D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10408 -0.10408 Iteration 1 RMS(Cart)= 0.00032826 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65564 -0.00011 0.00015 -0.00040 -0.00025 2.65539 R2 2.64353 -0.00002 -0.00012 0.00004 -0.00008 2.64346 R3 2.07259 0.00006 0.00019 0.00004 0.00023 2.07281 R4 2.65557 -0.00009 0.00016 -0.00037 -0.00021 2.65536 R5 2.06292 -0.00007 0.00003 -0.00027 -0.00024 2.06268 R6 2.64360 -0.00003 -0.00012 0.00001 -0.00011 2.64349 R7 2.07259 0.00006 0.00019 0.00003 0.00022 2.07281 R8 2.07301 -0.00008 0.00010 -0.00036 -0.00026 2.07275 R9 2.86056 0.00015 -0.00003 0.00048 0.00045 2.86101 R10 2.07301 -0.00008 0.00010 -0.00036 -0.00026 2.07275 R11 2.86068 0.00012 -0.00004 0.00043 0.00038 2.86106 R12 2.30262 -0.00002 -0.00022 0.00019 -0.00004 2.30258 A1 2.13169 0.00015 0.00009 0.00062 0.00070 2.13240 A2 2.04964 0.00001 0.00052 -0.00014 0.00038 2.05002 A3 2.10185 -0.00016 -0.00061 -0.00048 -0.00108 2.10077 A4 2.10231 -0.00011 -0.00008 -0.00060 -0.00067 2.10163 A5 2.09042 0.00005 0.00004 0.00031 0.00035 2.09077 A6 2.09046 0.00005 0.00004 0.00029 0.00032 2.09078 A7 2.13172 0.00014 0.00009 0.00061 0.00069 2.13241 A8 2.04967 0.00001 0.00051 -0.00016 0.00036 2.05003 A9 2.10179 -0.00015 -0.00060 -0.00045 -0.00105 2.10075 A10 2.02370 0.00015 0.00045 0.00054 0.00099 2.02469 A11 2.09578 -0.00007 -0.00020 -0.00013 -0.00033 2.09545 A12 2.16371 -0.00008 -0.00025 -0.00041 -0.00066 2.16304 A13 2.02377 0.00014 0.00045 0.00051 0.00095 2.02472 A14 2.09579 -0.00007 -0.00021 -0.00013 -0.00034 2.09545 A15 2.16363 -0.00007 -0.00024 -0.00038 -0.00062 2.16301 A16 2.00908 -0.00004 0.00031 -0.00037 -0.00006 2.00902 A17 2.13711 0.00002 -0.00016 0.00016 0.00000 2.13711 A18 2.13700 0.00003 -0.00015 0.00021 0.00005 2.13705 D1 0.00010 0.00000 0.00004 -0.00017 -0.00014 -0.00004 D2 -3.14155 0.00000 -0.00001 -0.00007 -0.00008 3.14156 D3 -3.14153 0.00000 0.00004 -0.00011 -0.00008 3.14158 D4 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D5 3.14156 0.00000 -0.00001 0.00007 0.00006 -3.14156 D6 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 D7 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D8 -3.14157 0.00000 0.00001 -0.00004 -0.00003 3.14158 D9 -0.00013 0.00000 -0.00006 0.00023 0.00017 0.00004 D10 3.14157 0.00000 -0.00003 0.00006 0.00003 -3.14159 D11 3.14152 0.00000 -0.00002 0.00013 0.00011 -3.14156 D12 0.00003 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D13 -3.14151 0.00000 0.00003 -0.00015 -0.00012 3.14156 D14 0.00007 0.00000 0.00004 -0.00013 -0.00010 -0.00003 D15 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D16 3.14156 0.00000 0.00000 0.00004 0.00005 -3.14158 D17 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 D18 3.14159 0.00000 -0.00001 0.00002 0.00000 -3.14159 D19 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14158 D20 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00001 D21 -0.00004 0.00000 -0.00003 0.00007 0.00004 0.00000 D22 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14159 D23 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D24 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-6.637848D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4053 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3989 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0968 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4053 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.0917 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0968 -DE/DX = 0.0001 ! ! R8 R(4,9) 1.097 -DE/DX = -0.0001 ! ! R9 R(4,12) 1.5137 -DE/DX = 0.0001 ! ! R10 R(5,11) 1.097 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.5138 -DE/DX = 0.0001 ! ! R12 R(10,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1371 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 117.4357 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.4272 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 120.4533 -DE/DX = -0.0001 ! ! A5 A(1,2,7) 119.7722 -DE/DX = 0.0001 ! ! A6 A(3,2,7) 119.7745 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 122.1386 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 117.4375 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4239 -DE/DX = -0.0002 ! ! A10 A(3,4,9) 115.9494 -DE/DX = 0.0001 ! ! A11 A(3,4,12) 120.0793 -DE/DX = -0.0001 ! ! A12 A(9,4,12) 123.9712 -DE/DX = -0.0001 ! ! A13 A(1,5,11) 115.9534 -DE/DX = 0.0001 ! ! A14 A(1,5,12) 120.0799 -DE/DX = -0.0001 ! ! A15 A(11,5,12) 123.9667 -DE/DX = -0.0001 ! ! A16 A(4,12,5) 115.1118 -DE/DX = 0.0 ! ! A17 A(4,12,10) 122.4473 -DE/DX = 0.0 ! ! A18 A(5,12,10) 122.4409 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0056 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0027 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0038 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -180.0018 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -0.0009 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0002 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0073 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0016 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0043 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0014 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0049 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0042 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0011 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -180.0018 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0005 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -180.0 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) -180.0003 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) -0.0008 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.002 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -180.0015 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 179.9989 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) -0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338765 0.531444 0.000089 2 6 0 0.066528 0.536944 0.000494 3 6 0 0.774021 1.751123 0.000004 4 6 0 0.125202 2.990493 -0.001045 5 6 0 -2.087536 1.713077 -0.000921 6 1 0 -1.840289 -0.443937 0.000566 7 1 0 0.612294 -0.408487 0.001243 8 1 0 1.869485 1.697708 0.000379 9 1 0 0.776456 3.873246 -0.001429 10 1 0 -1.996414 4.110364 -0.002508 11 1 0 -3.177671 1.590645 -0.001186 12 5 0 -1.387161 3.055122 -0.001596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405304 0.000000 3 C 2.439566 1.405268 0.000000 4 C 2.861840 2.454251 1.398931 0.000000 5 C 1.398898 2.454237 2.861810 2.554995 0.000000 6 H 1.096765 2.144312 3.413635 3.957078 2.171138 7 H 2.165664 1.091650 2.165657 3.433705 3.433673 8 H 3.413656 2.144302 1.096766 2.171133 3.957051 9 H 3.954972 3.410999 2.122125 1.096989 3.587308 10 H 3.638843 4.126144 3.638865 2.399034 2.399019 11 H 2.122142 3.411029 3.954950 3.587275 1.096989 12 B 2.524142 2.907651 2.524109 1.513743 1.513806 6 7 8 9 10 6 H 0.000000 7 H 2.452839 0.000000 8 H 4.283581 2.452874 0.000000 9 H 5.048309 4.284879 2.434683 0.000000 10 H 4.556978 5.217795 4.556983 2.782990 0.000000 11 H 2.434773 4.284900 5.048292 4.565675 2.782868 12 B 3.528277 3.999301 3.528218 2.313129 1.218494 11 12 11 H 0.000000 12 B 2.313140 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 -1.219875 -0.676906 0.000013 2 6 0 -0.000155 -1.374875 -0.000034 3 6 0 1.219691 -0.677198 0.000036 4 6 0 1.277581 0.720534 0.000002 5 6 0 -1.277414 0.720808 0.000012 6 1 0 -2.141940 -1.270784 0.000019 7 1 0 -0.000300 -2.466525 -0.000075 8 1 0 2.141642 -1.271254 0.000021 9 1 0 2.282991 1.159322 -0.000021 10 1 0 0.000287 2.751269 -0.000048 11 1 0 -2.282684 1.159918 0.000021 12 5 0 0.000208 1.532776 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104276 5.3407214 2.7121237 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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 -- -9.98370 -9.98368 -9.97445 -9.94514 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46079 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28941 -0.20944 -0.20375 -0.18989 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26832 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45215 Alpha virt. eigenvalues -- 0.48964 0.50936 0.51657 0.61206 0.61753 Alpha virt. eigenvalues -- 0.67920 0.69096 0.73827 0.76098 0.78816 Alpha virt. eigenvalues -- 0.80226 0.80421 0.81753 0.82601 0.83741 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98933 1.00632 Alpha virt. eigenvalues -- 1.01163 1.03226 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13404 1.16343 1.18817 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30653 1.39453 1.39743 1.40915 1.48847 Alpha virt. eigenvalues -- 1.55972 1.58329 1.61770 1.62215 1.63741 Alpha virt. eigenvalues -- 1.75572 1.84677 1.86780 2.00385 2.06997 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15282 Alpha virt. eigenvalues -- 2.18610 2.20395 2.28182 2.36371 2.45645 Alpha virt. eigenvalues -- 2.48159 2.50334 2.52034 2.52998 2.53628 Alpha virt. eigenvalues -- 2.58811 2.59224 2.60336 2.66664 2.66837 Alpha virt. eigenvalues -- 2.67677 2.73898 2.74819 2.77916 2.81005 Alpha virt. eigenvalues -- 2.88049 2.91968 2.93074 3.13357 3.19431 Alpha virt. eigenvalues -- 3.24208 3.31680 3.41438 3.42268 3.50917 Alpha virt. eigenvalues -- 3.62026 3.66262 3.86817 4.07534 4.38381 Alpha virt. eigenvalues -- 4.41716 4.61097 4.68170 4.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860631 0.528562 -0.039824 -0.031102 0.574304 0.322538 2 C 0.528562 4.989954 0.528592 -0.037409 -0.037407 -0.070242 3 C -0.039824 0.528592 4.860636 0.574276 -0.031105 0.007299 4 C -0.031102 -0.037409 0.574276 4.812373 -0.011714 0.000211 5 C 0.574304 -0.037407 -0.031105 -0.011714 4.812420 -0.052637 6 H 0.322538 -0.070242 0.007299 0.000211 -0.052637 0.836204 7 H -0.054929 0.339892 -0.054930 0.006207 0.006207 -0.009969 8 H 0.007300 -0.070243 0.322539 -0.052635 0.000211 -0.000270 9 H 0.000831 0.008784 -0.043590 0.310589 0.003113 0.000018 10 H 0.001130 0.001586 0.001130 -0.026236 -0.026242 -0.000189 11 H -0.043592 0.008783 0.000831 0.003113 0.310589 -0.016091 12 B -0.017481 -0.078118 -0.017484 0.559849 0.559805 0.009116 7 8 9 10 11 12 1 C -0.054929 0.007300 0.000831 0.001130 -0.043592 -0.017481 2 C 0.339892 -0.070243 0.008784 0.001586 0.008783 -0.078118 3 C -0.054930 0.322539 -0.043590 0.001130 0.000831 -0.017484 4 C 0.006207 -0.052635 0.310589 -0.026236 0.003113 0.559849 5 C 0.006207 0.000211 0.003113 -0.026242 0.310589 0.559805 6 H -0.009969 -0.000270 0.000018 -0.000189 -0.016091 0.009116 7 H 0.803965 -0.009971 -0.000283 0.000012 -0.000283 0.000679 8 H -0.009971 0.836201 -0.016093 -0.000189 0.000018 0.009117 9 H -0.000283 -0.016093 0.840859 -0.002397 -0.000154 -0.060583 10 H 0.000012 -0.000189 -0.002397 0.957635 -0.002397 0.320875 11 H -0.000283 0.000018 -0.000154 -0.002397 0.840847 -0.060575 12 B 0.000679 0.009117 -0.060583 0.320875 -0.060575 3.844797 Mulliken charges: 1 1 C -0.108366 2 C -0.112733 3 C -0.108369 4 C -0.107521 5 C -0.107544 6 H -0.025988 7 H -0.026597 8 H -0.025986 9 H -0.041093 10 H -0.224717 11 H -0.041088 12 B -0.069998 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134354 2 C -0.139330 3 C -0.134355 4 C -0.148614 5 C -0.148632 12 B -0.294715 Electronic spatial extent (au): = 498.8839 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -2.8468 Z= 0.0000 Tot= 2.8468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8531 YY= -49.9627 ZZ= -41.9732 XY= -0.0009 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4099 YY= -4.6997 ZZ= 3.2898 XY= -0.0009 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -28.3834 ZZZ= 0.0000 XYY= -0.0027 XXY= -4.6543 XXZ= -0.0001 XZZ= -0.0004 YZZ= -2.6202 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7463 YYYY= -431.1166 ZZZZ= -47.1655 XXXY= -0.0028 XXXZ= -0.0002 YYYX= -0.0077 YYYZ= 0.0014 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -124.8707 XXZZ= -70.9418 YYZZ= -73.2435 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0007 N-N= 1.883724041800D+02 E-N=-8.921764216703D+02 KE= 2.169335132481D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|WF710 |08-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||boratabenzene optimisation||-1,1|C,-1.3387653029,0.5314436 329,0.0000892627|C,0.06652751,0.5369442045,0.0004937606|C,0.7740211553 ,1.7511228669,0.0000041263|C,0.1252015891,2.9904933381,-0.0010446273|C ,-2.0875356302,1.7130766042,-0.0009209044|H,-1.8402886899,-0.443936974 6,0.0005657061|H,0.6122935883,-0.4084865452,0.0012425155|H,1.869485302 ,1.697708454,0.000378809|H,0.7764558718,3.8732461397,-0.0014293623|H,- 1.996413916,4.1103642243,-0.0025080639|H,-3.1776714174,1.5906454164,-0 .001185886|B,-1.3871611401,3.0551215589,-0.0015963364||Version=EM64W-G 09RevD.01|State=1-A|HF=-219.0205223|RMSD=5.457e-009|RMSF=1.590e-004|Di pole=0.5599498,-0.9700127,0.0008093|Quadrupole=-0.0870573,-2.3587898,2 .4458471,1.9667317,-0.0021641,0.0038102|PG=C01 [X(C5H6B1)]||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 08 12:26:44 2015.