Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3228. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\BorataBenzene_631G_OPT.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ BorataBenzene_OPT_ ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0.42623 0.14754 0. C 1.82139 0.14754 0. C 2.51893 1.35529 0. C 1.82127 2.5638 -0.0012 C -0.27115 1.35552 -0.00068 H -0.12353 -0.80478 0.00045 H 2.3709 -0.80497 0.00132 H 3.61861 1.35537 0.00063 H 2.37147 3.51594 -0.00126 H -1.37076 1.3557 -0.00086 B 0.42645 2.56372 -0.00168 H -0.16337 3.58574 -0.00293 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(4,11) 1.3948 estimate D2E/DX2 ! ! R10 R(5,10) 1.0996 estimate D2E/DX2 ! ! R11 R(5,11) 1.3951 estimate D2E/DX2 ! ! R12 R(11,12) 1.18 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(3,4,11) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,10) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.0 estimate D2E/DX2 ! ! A15 A(10,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(4,11,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,11,12) 119.9865 estimate D2E/DX2 ! ! A18 A(5,11,12) 120.0088 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(2,1,5,10) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,10) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -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(2,3,4,11) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,11) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,11,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,11,12) -179.9869 estimate D2E/DX2 ! ! D19 D(9,4,11,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,11,12) 0.0437 estimate D2E/DX2 ! ! D21 D(1,5,11,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,11,12) 179.9624 estimate D2E/DX2 ! ! D23 D(10,5,11,4) 179.9881 estimate D2E/DX2 ! ! D24 D(10,5,11,12) -0.0119 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 0.426230 0.147541 0.000000 2 6 0 1.821390 0.147541 0.000000 3 6 0 2.518928 1.355292 0.000000 4 6 0 1.821274 2.563801 -0.001199 5 6 0 -0.271152 1.355517 -0.000682 6 1 0 -0.123529 -0.804776 0.000450 7 1 0 2.370898 -0.804972 0.001315 8 1 0 3.618608 1.355372 0.000634 9 1 0 2.371474 3.515944 -0.001258 10 1 0 -1.370756 1.355700 -0.000862 11 5 0 0.426449 2.563723 -0.001678 12 1 0 -0.163368 3.585738 -0.002926 --------------------------------------------------------------------- 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 2.165365 3.413128 3.889684 3.412999 1.099604 11 B 2.416183 2.789946 2.416356 1.394825 1.395138 12 H 3.488386 3.969946 3.488496 2.232299 2.232825 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 2.494641 4.320704 4.989364 4.320988 0.000000 11 B 3.413102 3.889601 3.413209 2.165606 2.165471 12 H 4.390696 5.069601 4.390659 2.535803 2.535915 11 12 11 B 0.000000 12 H 1.180000 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 -1.208063 -0.665514 0.000002 2 6 0 0.000303 -1.362882 -0.000373 3 6 0 1.208142 -0.665498 0.000191 4 6 0 1.207967 0.729929 -0.000068 5 6 0 -1.208269 0.729315 0.000259 6 1 0 -2.160231 -1.215531 0.000007 7 1 0 0.000126 -2.462538 0.000201 8 1 0 2.160629 -1.215102 0.000529 9 1 0 2.160430 1.279576 0.000317 10 1 0 -2.160559 1.279110 0.000375 11 5 0 -0.000148 1.427063 -0.000172 12 1 0 -0.000142 2.607063 -0.000625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7866210 5.6864694 2.8680542 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 192.9758158824 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= 9.23D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27364700. 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) = -218.997172222 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0067 ********************************************************************** 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 -- -9.98020 -9.98017 -9.97415 -9.92840 -9.92838 Alpha occ. eigenvalues -- -6.42758 -0.61044 -0.51701 -0.46434 -0.36763 Alpha occ. eigenvalues -- -0.32622 -0.29290 -0.20205 -0.19991 -0.19738 Alpha occ. eigenvalues -- -0.17147 -0.13720 -0.08450 -0.07646 -0.03202 Alpha occ. eigenvalues -- 0.00345 Alpha virt. eigenvalues -- 0.21808 0.24522 0.26916 0.31840 0.33656 Alpha virt. eigenvalues -- 0.35304 0.35507 0.39542 0.43774 0.47542 Alpha virt. eigenvalues -- 0.49480 0.51258 0.51769 0.60983 0.61975 Alpha virt. eigenvalues -- 0.67821 0.69631 0.73369 0.76331 0.78717 Alpha virt. eigenvalues -- 0.80201 0.80599 0.81552 0.86344 0.87056 Alpha virt. eigenvalues -- 0.92224 0.92887 0.94883 1.00087 1.00264 Alpha virt. eigenvalues -- 1.02569 1.02954 1.03715 1.08375 1.11235 Alpha virt. eigenvalues -- 1.12915 1.21390 1.24921 1.27969 1.30105 Alpha virt. eigenvalues -- 1.34059 1.41523 1.41531 1.41547 1.49470 Alpha virt. eigenvalues -- 1.56939 1.59875 1.62073 1.62413 1.64582 Alpha virt. eigenvalues -- 1.75322 1.87196 1.93359 2.06680 2.10943 Alpha virt. eigenvalues -- 2.12171 2.15228 2.15541 2.15811 2.20340 Alpha virt. eigenvalues -- 2.21702 2.25920 2.27369 2.44304 2.50562 Alpha virt. eigenvalues -- 2.51747 2.54781 2.55162 2.58142 2.58265 Alpha virt. eigenvalues -- 2.59985 2.60640 2.61287 2.67787 2.68629 Alpha virt. eigenvalues -- 2.68840 2.74079 2.76778 2.78908 2.85781 Alpha virt. eigenvalues -- 2.95379 2.98085 3.02127 3.19473 3.21023 Alpha virt. eigenvalues -- 3.28215 3.38175 3.40689 3.42213 3.53162 Alpha virt. eigenvalues -- 3.66496 3.69519 3.90469 4.18375 4.41768 Alpha virt. eigenvalues -- 4.42701 4.66372 4.70735 5.00728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887848 0.517135 -0.040887 -0.034830 0.585605 0.321554 2 C 0.517135 5.024186 0.517434 -0.029853 -0.029827 -0.074783 3 C -0.040887 0.517434 4.888016 0.585217 -0.034855 0.007313 4 C -0.034830 -0.029853 0.585217 4.682111 -0.007701 0.000315 5 C 0.585605 -0.029827 -0.034855 -0.007701 4.682240 -0.053756 6 H 0.321554 -0.074783 0.007313 0.000315 -0.053756 0.842801 7 H -0.055561 0.341786 -0.055592 0.005731 0.005734 -0.009699 8 H 0.007310 -0.074791 0.321547 -0.053713 0.000315 -0.000217 9 H 0.001081 0.009171 -0.046377 0.315317 0.004260 0.000023 10 H -0.046392 0.009172 0.001081 0.004254 0.315329 -0.015219 11 B -0.020245 -0.102985 -0.020252 0.593610 0.593206 0.011729 12 H 0.001897 0.002505 0.001904 -0.029777 -0.029792 -0.000328 7 8 9 10 11 12 1 C -0.055561 0.007310 0.001081 -0.046392 -0.020245 0.001897 2 C 0.341786 -0.074791 0.009171 0.009172 -0.102985 0.002505 3 C -0.055592 0.321547 -0.046377 0.001081 -0.020252 0.001904 4 C 0.005731 -0.053713 0.315317 0.004254 0.593610 -0.029777 5 C 0.005734 0.000315 0.004260 0.315329 0.593206 -0.029792 6 H -0.009699 -0.000217 0.000023 -0.015219 0.011729 -0.000328 7 H 0.805340 -0.009710 -0.000261 -0.000262 0.001065 0.000022 8 H -0.009710 0.842746 -0.015199 0.000023 0.011729 -0.000328 9 H -0.000261 -0.015199 0.855321 -0.000325 -0.069801 -0.006580 10 H -0.000262 0.000023 -0.000325 0.855275 -0.069799 -0.006570 11 B 0.001065 0.011729 -0.069801 -0.069799 3.930664 0.306234 12 H 0.000022 -0.000328 -0.006580 -0.006570 0.306234 0.994768 Mulliken charges: 1 1 C -0.124516 2 C -0.109151 3 C -0.124551 4 C -0.030681 5 C -0.030758 6 H -0.029732 7 H -0.028594 8 H -0.029712 9 H -0.046631 10 H -0.046566 11 B -0.165154 12 H -0.233954 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154248 2 C -0.137745 3 C -0.154263 4 C -0.077312 5 C -0.077324 11 B -0.399108 Electronic spatial extent (au): = 477.7970 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -2.8033 Z= 0.0010 Tot= 2.8033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4057 YY= -49.5600 ZZ= -41.4239 XY= -0.0009 XZ= 0.0009 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3908 YY= -4.7635 ZZ= 3.3727 XY= -0.0009 XZ= 0.0009 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -25.5315 ZZZ= 0.0015 XYY= -0.0027 XXY= -3.6114 XXZ= 0.0015 XZZ= -0.0020 YZZ= -1.9858 YYZ= 0.0065 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.1964 YYYY= -409.2091 ZZZZ= -45.9737 XXXY= -0.0056 XXXZ= 0.0029 YYYX= 0.0047 YYYZ= 0.0073 ZZZX= 0.0011 ZZZY= 0.0001 XXYY= -118.1180 XXZZ= -67.1287 YYZZ= -69.8225 XXYZ= 0.0006 YYXZ= 0.0010 ZZXY= -0.0014 N-N= 1.929758158824D+02 E-N=-9.020146559450D+02 KE= 2.175308066464D+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 -0.013005501 -0.005166335 -0.000010084 2 6 0.009135781 -0.016283568 0.000098988 3 6 0.010939115 0.009206049 -0.000044584 4 6 0.083774884 0.006515746 0.000058474 5 6 -0.047562899 -0.068705041 0.000015823 6 1 0.004373876 -0.000286493 0.000002788 7 1 -0.002271888 0.003974173 -0.000029512 8 1 -0.001987097 -0.003933859 -0.000001812 9 1 0.007421976 -0.005423691 -0.000008800 10 1 0.000929192 -0.009175701 0.000010150 11 5 -0.040748467 0.070276406 -0.000083008 12 1 -0.010998972 0.019002315 -0.000008425 ------------------------------------------------------------------- Cartesian Forces: Max 0.083774884 RMS 0.024778247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092034724 RMS 0.019141194 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 0.26185 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=-4.24714136D-02 EMin= 2.15315630D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.06620530 RMS(Int)= 0.00146416 Iteration 2 RMS(Cart)= 0.00184629 RMS(Int)= 0.00025968 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00025968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01498 0.00000 0.02177 0.02137 2.65784 R2 2.63584 0.00739 0.00000 0.01412 0.01410 2.64995 R3 2.07796 -0.00194 0.00000 -0.00495 -0.00495 2.07301 R4 2.63562 0.01522 0.00000 0.02220 0.02180 2.65743 R5 2.07805 -0.00458 0.00000 -0.01169 -0.01169 2.06636 R6 2.63697 0.00702 0.00000 0.01343 0.01342 2.65039 R7 2.07809 -0.00199 0.00000 -0.00507 -0.00507 2.07302 R8 2.07809 -0.00098 0.00000 -0.00251 -0.00251 2.07559 R9 2.63584 0.09203 0.00000 0.18268 0.18307 2.81891 R10 2.07795 -0.00093 0.00000 -0.00238 -0.00238 2.07557 R11 2.63643 0.09180 0.00000 0.18244 0.18283 2.81926 R12 2.22988 0.02196 0.00000 0.06993 0.06993 2.29980 A1 2.09437 0.00956 0.00000 0.02182 0.02141 2.11578 A2 2.09435 -0.00886 0.00000 -0.03046 -0.03026 2.06409 A3 2.09447 -0.00069 0.00000 0.00864 0.00885 2.10332 A4 2.09455 0.01332 0.00000 0.02223 0.02143 2.11597 A5 2.09406 -0.00664 0.00000 -0.01103 -0.01062 2.08344 A6 2.09458 -0.00668 0.00000 -0.01121 -0.01080 2.08378 A7 2.09429 0.00960 0.00000 0.02193 0.02152 2.11581 A8 2.09462 -0.00888 0.00000 -0.03053 -0.03033 2.06429 A9 2.09427 -0.00071 0.00000 0.00860 0.00881 2.10308 A10 2.09407 -0.00705 0.00000 -0.04317 -0.04337 2.05070 A11 2.09429 -0.00488 0.00000 -0.00457 -0.00418 2.09011 A12 2.09483 0.01194 0.00000 0.04775 0.04755 2.14238 A13 2.09453 -0.00708 0.00000 -0.04332 -0.04352 2.05101 A14 2.09440 -0.00491 0.00000 -0.00462 -0.00423 2.09017 A15 2.09426 0.01199 0.00000 0.04794 0.04775 2.14200 A16 2.09448 -0.02268 0.00000 -0.05680 -0.05595 2.03852 A17 2.09416 0.01137 0.00000 0.02855 0.02813 2.12229 A18 2.09455 0.01131 0.00000 0.02825 0.02783 2.12237 D1 0.00056 -0.00001 0.00000 -0.00020 -0.00020 0.00036 D2 3.14078 0.00001 0.00000 0.00021 0.00022 3.14099 D3 -3.14112 -0.00001 0.00000 -0.00018 -0.00019 -3.14131 D4 -0.00091 0.00002 0.00000 0.00023 0.00023 -0.00068 D5 3.14140 0.00001 0.00000 0.00011 0.00010 3.14150 D6 0.00026 0.00000 0.00000 -0.00010 -0.00010 0.00016 D7 -0.00010 0.00001 0.00000 0.00009 0.00009 -0.00001 D8 -3.14124 -0.00001 0.00000 -0.00011 -0.00011 -3.14135 D9 -0.00099 0.00002 0.00000 0.00035 0.00036 -0.00063 D10 3.14093 0.00001 0.00000 0.00021 0.00022 3.14115 D11 -3.14120 -0.00001 0.00000 -0.00006 -0.00006 -3.14126 D12 0.00072 -0.00002 0.00000 -0.00020 -0.00020 0.00052 D13 -3.14153 -0.00001 0.00000 -0.00007 -0.00007 3.14158 D14 0.00060 -0.00002 0.00000 -0.00024 -0.00023 0.00036 D15 -0.00026 0.00000 0.00000 0.00006 0.00006 -0.00020 D16 -3.14132 -0.00001 0.00000 -0.00011 -0.00010 -3.14142 D17 0.00023 -0.00001 0.00000 -0.00009 -0.00008 0.00014 D18 -3.14136 0.00000 0.00000 -0.00002 -0.00003 -3.14139 D19 -3.14083 -0.00002 0.00000 -0.00023 -0.00022 -3.14105 D20 0.00076 -0.00001 0.00000 -0.00016 -0.00017 0.00060 D21 -0.00066 0.00002 0.00000 0.00026 0.00026 -0.00040 D22 3.14094 0.00001 0.00000 0.00020 0.00020 3.14113 D23 3.14138 0.00001 0.00000 0.00008 0.00007 3.14145 D24 -0.00021 0.00000 0.00000 0.00002 0.00001 -0.00020 Item Value Threshold Converged? Maximum Force 0.092035 0.000450 NO RMS Force 0.019141 0.000300 NO Maximum Displacement 0.231130 0.001800 NO RMS Displacement 0.065676 0.001200 NO Predicted change in Energy=-2.309435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413051 0.135671 0.000025 2 6 0 1.819438 0.150767 0.000175 3 6 0 2.535725 1.360920 -0.000040 4 6 0 1.874005 2.597533 -0.001170 5 6 0 -0.326732 1.326949 -0.000781 6 1 0 -0.096005 -0.836056 0.000480 7 1 0 2.365961 -0.796329 0.001383 8 1 0 3.631801 1.316017 0.000521 9 1 0 2.493782 3.504315 -0.001266 10 1 0 -1.421950 1.244102 -0.000943 11 5 0 0.382887 2.639262 -0.001700 12 1 0 -0.225524 3.693270 -0.002890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406468 0.000000 3 C 2.450915 1.406250 0.000000 4 C 2.862718 2.447374 1.402528 0.000000 5 C 1.402292 2.447336 2.862659 2.541186 0.000000 6 H 1.096992 2.154703 3.428223 3.958595 2.175276 7 H 2.163905 1.093471 2.163919 3.429333 3.429127 8 H 3.428348 2.154638 1.096995 2.175347 3.958549 9 H 3.959446 3.420676 2.143806 1.098353 3.563177 10 H 2.143794 3.420816 3.959400 3.563018 1.098347 11 B 2.503774 2.873376 2.503772 1.491702 1.491887 12 H 3.614457 4.090379 3.614465 2.368262 2.368485 6 7 8 9 10 6 H 0.000000 7 H 2.462287 0.000000 8 H 4.304411 2.462591 0.000000 9 H 5.054288 4.302544 2.466524 0.000000 10 H 2.466818 4.302515 5.054263 4.521231 0.000000 11 B 3.508159 3.966847 3.508052 2.281271 2.281208 12 H 4.531178 5.183851 4.531037 2.725863 2.725777 11 12 11 B 0.000000 12 H 1.217003 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 -1.225674 -0.677553 -0.000003 2 6 0 -0.000298 -1.367919 -0.000250 3 6 0 1.225240 -0.678286 0.000108 4 6 0 1.270762 0.723503 -0.000035 5 6 0 -1.270424 0.724026 0.000172 6 1 0 -2.152511 -1.264378 -0.000026 7 1 0 -0.000764 -2.461390 0.000191 8 1 0 2.151900 -1.265399 0.000324 9 1 0 2.260992 1.198711 0.000274 10 1 0 -2.260238 1.200087 0.000272 11 5 0 0.000438 1.505457 -0.000108 12 1 0 0.000788 2.722460 -0.000443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5730382 5.3521805 2.7301885 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 188.8454572196 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= 1.02D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\BorataBenzene_631G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000002 0.000194 Ang= -0.02 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27364700. 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) = -219.019602026 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0094 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 -0.001367771 0.004751546 -0.000011843 2 6 0.002341721 -0.004273409 0.000059792 3 6 -0.003427073 0.003772405 -0.000029672 4 6 0.012592491 -0.002009475 0.000027498 5 6 -0.004599405 -0.011702426 -0.000015498 6 1 0.001239806 -0.000100876 0.000003691 7 1 -0.000390311 0.000704549 -0.000019087 8 1 -0.000536082 -0.001139101 -0.000000717 9 1 0.001630837 -0.002399348 -0.000009437 10 1 0.001257594 -0.002638785 0.000002559 11 5 -0.007839054 0.013489365 -0.000016100 12 1 -0.000902753 0.001545554 0.000008813 ------------------------------------------------------------------- Cartesian Forces: Max 0.013489365 RMS 0.004289022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012989953 RMS 0.002971960 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= -2.24D-02 DEPred=-2.31D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01 Trust test= 9.71D-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 0.02257 Eigenvalues --- 0.02411 0.02459 0.02566 0.02684 0.15888 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21690 0.22000 0.22013 0.26400 0.33683 Eigenvalues --- 0.33718 0.33721 0.33724 0.33730 0.40525 Eigenvalues --- 0.42303 0.45983 0.46456 0.46468 0.48100 RFO step: Lambda=-5.51662430D-04 EMin= 2.15305783D-02 Quartic linear search produced a step of 0.22833. Iteration 1 RMS(Cart)= 0.02081628 RMS(Int)= 0.00030149 Iteration 2 RMS(Cart)= 0.00036717 RMS(Int)= 0.00008828 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65784 -0.00074 0.00488 -0.00827 -0.00353 2.65431 R2 2.64995 -0.00207 0.00322 -0.00833 -0.00512 2.64483 R3 2.07301 -0.00049 -0.00113 -0.00081 -0.00194 2.07107 R4 2.65743 -0.00063 0.00498 -0.00807 -0.00323 2.65420 R5 2.06636 -0.00081 -0.00267 -0.00068 -0.00335 2.06302 R6 2.65039 -0.00220 0.00306 -0.00853 -0.00547 2.64493 R7 2.07302 -0.00049 -0.00116 -0.00080 -0.00196 2.07106 R8 2.07559 -0.00106 -0.00057 -0.00337 -0.00395 2.07164 R9 2.81891 0.01299 0.04180 -0.00069 0.04124 2.86015 R10 2.07557 -0.00105 -0.00054 -0.00338 -0.00392 2.07165 R11 2.81926 0.01291 0.04174 -0.00079 0.04108 2.86034 R12 2.29980 0.00179 0.01597 -0.00442 0.01155 2.31135 A1 2.11578 0.00329 0.00489 0.01038 0.01513 2.13091 A2 2.06409 -0.00283 -0.00691 -0.01123 -0.01807 2.04602 A3 2.10332 -0.00046 0.00202 0.00085 0.00294 2.10625 A4 2.11597 -0.00073 0.00489 -0.01619 -0.01158 2.10440 A5 2.08344 0.00038 -0.00243 0.00819 0.00591 2.08934 A6 2.08378 0.00035 -0.00247 0.00800 0.00567 2.08945 A7 2.11581 0.00329 0.00491 0.01036 0.01514 2.13095 A8 2.06429 -0.00285 -0.00692 -0.01134 -0.01819 2.04610 A9 2.10308 -0.00044 0.00201 0.00098 0.00306 2.10614 A10 2.05070 -0.00285 -0.00990 -0.01706 -0.02703 2.02366 A11 2.09011 0.00009 -0.00095 0.00538 0.00456 2.09467 A12 2.14238 0.00276 0.01086 0.01168 0.02247 2.16485 A13 2.05101 -0.00287 -0.00994 -0.01722 -0.02723 2.02379 A14 2.09017 0.00008 -0.00096 0.00535 0.00451 2.09468 A15 2.14200 0.00279 0.01090 0.01188 0.02271 2.16471 A16 2.03852 -0.00601 -0.01278 -0.01528 -0.02777 2.01075 A17 2.12229 0.00301 0.00642 0.00770 0.01398 2.13626 A18 2.12237 0.00299 0.00635 0.00758 0.01379 2.13617 D1 0.00036 -0.00001 -0.00005 -0.00047 -0.00051 -0.00015 D2 3.14099 0.00001 0.00005 0.00060 0.00065 -3.14155 D3 -3.14131 -0.00001 -0.00004 -0.00042 -0.00047 3.14141 D4 -0.00068 0.00001 0.00005 0.00064 0.00069 0.00002 D5 3.14150 0.00000 0.00002 0.00017 0.00018 -3.14150 D6 0.00016 0.00000 -0.00002 -0.00022 -0.00025 -0.00009 D7 -0.00001 0.00000 0.00002 0.00012 0.00013 0.00012 D8 -3.14135 -0.00001 -0.00003 -0.00027 -0.00029 3.14154 D9 -0.00063 0.00001 0.00008 0.00085 0.00093 0.00030 D10 3.14115 0.00001 0.00005 0.00056 0.00061 -3.14143 D11 -3.14126 0.00000 -0.00001 -0.00022 -0.00023 -3.14149 D12 0.00052 -0.00001 -0.00004 -0.00051 -0.00055 -0.00003 D13 3.14158 0.00000 -0.00002 -0.00015 -0.00018 3.14140 D14 0.00036 -0.00001 -0.00005 -0.00051 -0.00056 -0.00019 D15 -0.00020 0.00000 0.00001 0.00014 0.00015 -0.00005 D16 -3.14142 0.00000 -0.00002 -0.00021 -0.00023 3.14154 D17 0.00014 0.00000 -0.00002 -0.00016 -0.00018 -0.00004 D18 -3.14139 0.00000 -0.00001 -0.00008 -0.00009 -3.14148 D19 -3.14105 -0.00001 -0.00005 -0.00053 -0.00058 3.14155 D20 0.00060 -0.00001 -0.00004 -0.00045 -0.00049 0.00011 D21 -0.00040 0.00001 0.00006 0.00052 0.00058 0.00018 D22 3.14113 0.00001 0.00005 0.00044 0.00048 -3.14157 D23 3.14145 0.00000 0.00002 0.00011 0.00012 3.14158 D24 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 Item Value Threshold Converged? Maximum Force 0.012990 0.000450 NO RMS Force 0.002972 0.000300 NO Maximum Displacement 0.078915 0.001800 NO RMS Displacement 0.020764 0.001200 NO Predicted change in Energy=-6.823165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415325 0.142905 0.000075 2 6 0 1.819911 0.149842 0.000628 3 6 0 2.528328 1.362639 -0.000119 4 6 0 1.879550 2.602826 -0.001078 5 6 0 -0.334100 1.324938 -0.001048 6 1 0 -0.081298 -0.834080 0.000529 7 1 0 2.365653 -0.795661 0.001460 8 1 0 3.622727 1.304188 0.000205 9 1 0 2.530667 3.484779 -0.001417 10 1 0 -1.423495 1.202342 -0.001306 11 5 0 0.367350 2.666218 -0.001590 12 1 0 -0.244177 3.725485 -0.002545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404603 0.000000 3 C 2.439782 1.404540 0.000000 4 C 2.862720 2.453709 1.399635 0.000000 5 C 1.399586 2.453694 2.862676 2.556021 0.000000 6 H 1.095963 2.140724 3.411118 3.956924 2.173769 7 H 2.164414 1.091701 2.164423 3.433076 3.433017 8 H 3.411159 2.140715 1.095958 2.173736 3.956881 9 H 3.955097 3.409836 2.122141 1.096264 3.587730 10 H 2.122185 3.409904 3.955074 3.587682 1.096272 11 B 2.523770 2.905526 2.523716 1.513527 1.513627 12 H 3.642777 4.128642 3.642777 2.402203 2.402231 6 7 8 9 10 6 H 0.000000 7 H 2.447253 0.000000 8 H 4.276914 2.447366 0.000000 9 H 5.047268 4.283620 2.438764 0.000000 10 H 2.438957 4.283651 5.047250 4.565624 0.000000 11 B 3.528935 3.997227 3.528825 2.313003 2.313020 12 H 4.562474 5.220343 4.562415 2.785265 2.785147 11 12 11 B 0.000000 12 H 1.223116 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 -1.220069 -0.677099 0.000003 2 6 0 -0.000306 -1.373581 0.000085 3 6 0 1.219713 -0.677674 -0.000081 4 6 0 1.278173 0.720739 0.000019 5 6 0 -1.277847 0.721294 -0.000067 6 1 0 -2.138747 -1.274733 -0.000036 7 1 0 -0.000608 -2.465282 0.000094 8 1 0 2.138167 -1.275642 -0.000165 9 1 0 2.283105 1.158811 0.000057 10 1 0 -2.282519 1.159983 -0.000041 11 5 0 0.000398 1.531945 0.000061 12 1 0 0.000631 2.755061 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5111949 5.3402272 2.7121821 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 188.3761715956 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: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\BorataBenzene_631G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27364700. 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) = -219.020511664 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 0.000261361 0.001064776 0.000001656 2 6 0.000376274 -0.000711524 -0.000018809 3 6 -0.001044002 0.000353606 0.000018649 4 6 0.000776557 -0.000866166 -0.000002294 5 6 0.000360802 -0.001046200 0.000013214 6 1 -0.000790193 -0.000215002 0.000003103 7 1 -0.000015404 0.000035968 -0.000001538 8 1 0.000584119 0.000567671 0.000002043 9 1 0.000049538 0.000369138 -0.000004129 10 1 -0.000338278 0.000132387 -0.000004675 11 5 -0.001120175 0.001870452 -0.000012508 12 1 0.000899400 -0.001555106 0.000005289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870452 RMS 0.000650447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001796465 RMS 0.000374690 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= -9.10D-04 DEPred=-6.82D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 8.4853D-01 2.7952D-01 Trust test= 1.33D+00 RLast= 9.32D-02 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 --- 0.02420 0.02468 0.02561 0.02684 0.14954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16224 Eigenvalues --- 0.20945 0.22000 0.22010 0.26622 0.33577 Eigenvalues --- 0.33721 0.33721 0.33730 0.33864 0.36162 Eigenvalues --- 0.42271 0.45126 0.46455 0.46468 0.47302 RFO step: Lambda=-2.89312025D-05 EMin= 2.15301224D-02 Quartic linear search produced a step of -0.01773. Iteration 1 RMS(Cart)= 0.00199835 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65431 0.00054 0.00006 0.00111 0.00118 2.65549 R2 2.64483 -0.00061 0.00009 -0.00138 -0.00129 2.64354 R3 2.07107 0.00055 0.00003 0.00155 0.00159 2.07266 R4 2.65420 0.00056 0.00006 0.00118 0.00123 2.65543 R5 2.06302 -0.00004 0.00006 -0.00020 -0.00014 2.06288 R6 2.64493 -0.00062 0.00010 -0.00143 -0.00133 2.64359 R7 2.07106 0.00055 0.00003 0.00156 0.00160 2.07266 R8 2.07164 0.00033 0.00007 0.00086 0.00093 2.07257 R9 2.86015 0.00020 -0.00073 0.00149 0.00075 2.86091 R10 2.07165 0.00032 0.00007 0.00085 0.00091 2.07257 R11 2.86034 0.00016 -0.00073 0.00140 0.00067 2.86101 R12 2.31135 -0.00180 -0.00020 -0.00642 -0.00663 2.30473 A1 2.13091 0.00020 -0.00027 0.00134 0.00107 2.13199 A2 2.04602 0.00053 0.00032 0.00294 0.00326 2.04928 A3 2.10625 -0.00073 -0.00005 -0.00428 -0.00434 2.10192 A4 2.10440 -0.00044 0.00021 -0.00205 -0.00184 2.10256 A5 2.08934 0.00023 -0.00010 0.00105 0.00095 2.09029 A6 2.08945 0.00022 -0.00010 0.00099 0.00089 2.09034 A7 2.13095 0.00020 -0.00027 0.00132 0.00105 2.13200 A8 2.04610 0.00052 0.00032 0.00289 0.00322 2.04931 A9 2.10614 -0.00072 -0.00005 -0.00421 -0.00427 2.10187 A10 2.02366 0.00016 0.00048 0.00046 0.00094 2.02460 A11 2.09467 0.00005 -0.00008 0.00023 0.00015 2.09482 A12 2.16485 -0.00021 -0.00040 -0.00068 -0.00108 2.16377 A13 2.02379 0.00015 0.00048 0.00039 0.00088 2.02466 A14 2.09468 0.00005 -0.00008 0.00022 0.00014 2.09482 A15 2.16471 -0.00020 -0.00040 -0.00061 -0.00102 2.16370 A16 2.01075 -0.00005 0.00049 -0.00106 -0.00057 2.01018 A17 2.13626 0.00002 -0.00025 0.00052 0.00028 2.13654 A18 2.13617 0.00003 -0.00024 0.00054 0.00030 2.13646 D1 -0.00015 0.00000 0.00001 0.00021 0.00022 0.00007 D2 -3.14155 0.00000 -0.00001 0.00001 0.00000 -3.14155 D3 3.14141 0.00001 0.00001 0.00022 0.00022 -3.14155 D4 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 D5 -3.14150 0.00000 0.00000 -0.00010 -0.00010 3.14158 D6 -0.00009 0.00000 0.00000 0.00006 0.00007 -0.00002 D7 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00001 D8 3.14154 0.00000 0.00001 0.00006 0.00006 -3.14159 D9 0.00030 -0.00001 -0.00002 -0.00036 -0.00038 -0.00008 D10 -3.14143 0.00000 -0.00001 -0.00016 -0.00018 3.14158 D11 -3.14149 0.00000 0.00000 -0.00016 -0.00016 3.14153 D12 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00001 D13 3.14140 0.00001 0.00000 0.00023 0.00024 -3.14154 D14 -0.00019 0.00001 0.00001 0.00023 0.00024 0.00004 D15 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D16 3.14154 0.00000 0.00000 0.00003 0.00003 3.14156 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 -3.14148 0.00000 0.00000 -0.00010 -0.00010 -3.14158 D19 3.14155 0.00000 0.00001 0.00003 0.00004 3.14159 D20 0.00011 0.00000 0.00001 -0.00010 -0.00010 0.00001 D21 0.00018 0.00000 -0.00001 -0.00018 -0.00019 -0.00002 D22 -3.14157 0.00000 -0.00001 -0.00004 -0.00005 3.14156 D23 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D24 -0.00017 0.00000 0.00000 0.00013 0.00013 -0.00004 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.008484 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy=-1.474447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415378 0.143007 0.000080 2 6 0 1.820592 0.148645 0.000518 3 6 0 2.528233 1.362652 -0.000017 4 6 0 1.879955 2.602305 -0.001088 5 6 0 -0.333854 1.324352 -0.000971 6 1 0 -0.085719 -0.832635 0.000572 7 1 0 2.366318 -0.796782 0.001299 8 1 0 3.623707 1.308678 0.000371 9 1 0 2.530662 3.485172 -0.001473 10 1 0 -1.423820 1.202497 -0.001242 11 5 0 0.367375 2.666146 -0.001653 12 1 0 -0.242389 3.722382 -0.002603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405225 0.000000 3 C 2.439609 1.405194 0.000000 4 C 2.862365 2.454378 1.398930 0.000000 5 C 1.398902 2.454369 2.862343 2.556192 0.000000 6 H 1.096803 2.144046 3.413507 3.957612 2.171213 7 H 2.165496 1.091627 2.165496 3.433707 3.433678 8 H 3.413527 2.144038 1.096803 2.171208 3.957592 9 H 3.955312 3.411248 2.122522 1.096756 3.588118 10 H 2.122538 3.411278 3.955297 3.588090 1.096756 11 B 2.523596 2.906829 2.523570 1.513927 1.513979 12 H 3.639311 4.126438 3.639323 2.399775 2.399774 6 7 8 9 10 6 H 0.000000 7 H 2.452299 0.000000 8 H 4.283114 2.452343 0.000000 9 H 5.048654 4.285107 2.435545 0.000000 10 H 2.435627 4.285122 5.048644 4.566019 0.000000 11 B 3.527998 3.998456 3.527949 2.313139 2.313147 12 H 4.557711 5.218065 4.557705 2.783178 2.783091 11 12 11 B 0.000000 12 H 1.219609 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 -1.219879 -0.676890 0.000010 2 6 0 -0.000124 -1.374641 -0.000021 3 6 0 1.219730 -0.677128 0.000023 4 6 0 1.278162 0.720581 0.000003 5 6 0 -1.278029 0.720803 0.000005 6 1 0 -2.141676 -1.271252 0.000014 7 1 0 -0.000249 -2.466269 -0.000059 8 1 0 2.141438 -1.271629 0.000006 9 1 0 2.283134 1.159791 -0.000007 10 1 0 -2.282885 1.160278 0.000019 11 5 0 0.000168 1.532187 -0.000010 12 1 0 0.000241 2.751797 -0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117772 5.3386059 2.7119048 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 188.3659210767 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: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\BorataBenzene_631G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000069 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=27364700. 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) = -219.020529366 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.000193636 0.000181908 -0.000003433 2 6 0.000087507 -0.000180636 0.000004931 3 6 -0.000250479 -0.000052101 -0.000007174 4 6 0.000156180 -0.000232447 0.000001802 5 6 0.000125429 -0.000218822 0.000001894 6 1 -0.000114092 -0.000000111 -0.000000462 7 1 -0.000028823 0.000053844 0.000001489 8 1 0.000056804 0.000095423 0.000000717 9 1 -0.000044414 0.000051030 0.000000773 10 1 -0.000021124 0.000059106 -0.000000174 11 5 -0.000378023 0.000615710 -0.000001273 12 1 0.000217397 -0.000372905 0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615710 RMS 0.000171948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431645 RMS 0.000085821 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= -1.77D-05 DEPred=-1.47D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.4853D-01 3.3983D-02 Trust test= 1.20D+00 RLast= 1.13D-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 0.14304 Eigenvalues --- 0.14995 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.19395 0.22000 0.22156 0.24729 0.33547 Eigenvalues --- 0.33721 0.33721 0.33741 0.34147 0.36100 Eigenvalues --- 0.42268 0.46434 0.46467 0.46750 0.47321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.51298680D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24840 -0.24840 Iteration 1 RMS(Cart)= 0.00052116 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65549 -0.00005 0.00029 -0.00038 -0.00009 2.65540 R2 2.64354 -0.00005 -0.00032 0.00016 -0.00016 2.64338 R3 2.07266 0.00005 0.00039 -0.00016 0.00024 2.07289 R4 2.65543 -0.00003 0.00031 -0.00035 -0.00005 2.65538 R5 2.06288 -0.00006 -0.00003 -0.00021 -0.00024 2.06263 R6 2.64359 -0.00006 -0.00033 0.00014 -0.00019 2.64340 R7 2.07266 0.00005 0.00040 -0.00016 0.00023 2.07289 R8 2.07257 0.00001 0.00023 -0.00015 0.00008 2.07265 R9 2.86091 0.00003 0.00019 0.00010 0.00029 2.86120 R10 2.07257 0.00001 0.00023 -0.00015 0.00008 2.07265 R11 2.86101 0.00001 0.00017 0.00006 0.00023 2.86123 R12 2.30473 -0.00043 -0.00165 -0.00053 -0.00218 2.30255 A1 2.13199 0.00009 0.00027 0.00029 0.00055 2.13254 A2 2.04928 0.00006 0.00081 -0.00018 0.00063 2.04991 A3 2.10192 -0.00015 -0.00108 -0.00010 -0.00118 2.10074 A4 2.10256 -0.00016 -0.00046 -0.00054 -0.00100 2.10156 A5 2.09029 0.00008 0.00024 0.00028 0.00052 2.09081 A6 2.09034 0.00008 0.00022 0.00026 0.00048 2.09082 A7 2.13200 0.00009 0.00026 0.00028 0.00054 2.13255 A8 2.04931 0.00006 0.00080 -0.00019 0.00060 2.04992 A9 2.10187 -0.00015 -0.00106 -0.00009 -0.00115 2.10072 A10 2.02460 0.00003 0.00023 0.00002 0.00025 2.02485 A11 2.09482 0.00008 0.00004 0.00045 0.00048 2.09530 A12 2.16377 -0.00011 -0.00027 -0.00047 -0.00074 2.16303 A13 2.02466 0.00002 0.00022 -0.00001 0.00021 2.02488 A14 2.09482 0.00008 0.00003 0.00045 0.00048 2.09531 A15 2.16370 -0.00010 -0.00025 -0.00044 -0.00070 2.16300 A16 2.01018 -0.00018 -0.00014 -0.00092 -0.00106 2.00912 A17 2.13654 0.00009 0.00007 0.00045 0.00051 2.13705 A18 2.13646 0.00009 0.00007 0.00048 0.00055 2.13701 D1 0.00007 0.00000 0.00005 -0.00016 -0.00011 -0.00004 D2 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D3 -3.14155 0.00000 0.00006 -0.00011 -0.00005 3.14158 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 3.14158 0.00000 -0.00003 0.00006 0.00004 -3.14157 D6 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 D7 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 D8 -3.14159 0.00000 0.00002 -0.00003 -0.00002 3.14158 D9 -0.00008 0.00000 -0.00009 0.00022 0.00012 0.00004 D10 3.14158 0.00000 -0.00004 0.00006 0.00001 -3.14159 D11 3.14153 0.00000 -0.00004 0.00013 0.00009 -3.14156 D12 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D13 -3.14154 0.00000 0.00006 -0.00014 -0.00008 3.14156 D14 0.00004 0.00000 0.00006 -0.00013 -0.00007 -0.00003 D15 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D16 3.14156 0.00000 0.00001 0.00004 0.00004 -3.14158 D17 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D18 -3.14158 0.00000 -0.00002 0.00001 -0.00001 -3.14159 D19 3.14159 0.00000 0.00001 0.00000 0.00002 -3.14158 D20 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 D21 -0.00002 0.00000 -0.00005 0.00006 0.00002 0.00000 D22 3.14156 0.00000 -0.00001 0.00004 0.00003 -3.14159 D23 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D24 -0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001771 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.153902D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3989 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0968 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4052 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0916 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3989 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0968 -DE/DX = 0.0001 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5139 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,11) 1.514 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2196 -DE/DX = -0.0004 ! ! A1 A(2,1,5) 122.1538 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 117.4152 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 120.431 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 120.4677 -DE/DX = -0.0002 ! ! A5 A(1,2,7) 119.7648 -DE/DX = 0.0001 ! ! A6 A(3,2,7) 119.7675 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 122.1549 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 117.4171 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 120.4281 -DE/DX = -0.0001 ! ! A10 A(3,4,9) 116.001 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0242 -DE/DX = 0.0001 ! ! A12 A(9,4,11) 123.9748 -DE/DX = -0.0001 ! ! A13 A(1,5,10) 116.0047 -DE/DX = 0.0 ! ! A14 A(1,5,11) 120.0245 -DE/DX = 0.0001 ! ! A15 A(10,5,11) 123.9708 -DE/DX = -0.0001 ! ! A16 A(4,11,5) 115.175 -DE/DX = -0.0002 ! ! A17 A(4,11,12) 122.4146 -DE/DX = 0.0001 ! ! A18 A(5,11,12) 122.4104 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0039 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0027 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0024 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) -180.0007 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -0.0011 -DE/DX = 0.0 ! ! D7 D(6,1,5,10) 0.0008 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 180.0004 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0046 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0034 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0006 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0028 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 0.0025 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0014 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -180.0016 -DE/DX = 0.0 ! ! D17 D(3,4,11,5) 0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,11,12) -179.9991 -DE/DX = 0.0 ! ! D19 D(9,4,11,5) -180.0001 -DE/DX = 0.0 ! ! D20 D(9,4,11,12) 0.0007 -DE/DX = 0.0 ! ! D21 D(1,5,11,4) -0.0009 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) -180.0016 -DE/DX = 0.0 ! ! D23 D(10,5,11,4) 179.9987 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415378 0.143007 0.000080 2 6 0 1.820592 0.148645 0.000518 3 6 0 2.528233 1.362652 -0.000017 4 6 0 1.879955 2.602305 -0.001088 5 6 0 -0.333854 1.324352 -0.000971 6 1 0 -0.085719 -0.832635 0.000572 7 1 0 2.366318 -0.796782 0.001299 8 1 0 3.623707 1.308678 0.000371 9 1 0 2.530662 3.485172 -0.001473 10 1 0 -1.423820 1.202497 -0.001242 11 5 0 0.367375 2.666146 -0.001653 12 1 0 -0.242389 3.722382 -0.002603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405225 0.000000 3 C 2.439609 1.405194 0.000000 4 C 2.862365 2.454378 1.398930 0.000000 5 C 1.398902 2.454369 2.862343 2.556192 0.000000 6 H 1.096803 2.144046 3.413507 3.957612 2.171213 7 H 2.165496 1.091627 2.165496 3.433707 3.433678 8 H 3.413527 2.144038 1.096803 2.171208 3.957592 9 H 3.955312 3.411248 2.122522 1.096756 3.588118 10 H 2.122538 3.411278 3.955297 3.588090 1.096756 11 B 2.523596 2.906829 2.523570 1.513927 1.513979 12 H 3.639311 4.126438 3.639323 2.399775 2.399774 6 7 8 9 10 6 H 0.000000 7 H 2.452299 0.000000 8 H 4.283114 2.452343 0.000000 9 H 5.048654 4.285107 2.435545 0.000000 10 H 2.435627 4.285122 5.048644 4.566019 0.000000 11 B 3.527998 3.998456 3.527949 2.313139 2.313147 12 H 4.557711 5.218065 4.557705 2.783178 2.783091 11 12 11 B 0.000000 12 H 1.219609 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 -1.219879 -0.676890 0.000010 2 6 0 -0.000124 -1.374641 -0.000021 3 6 0 1.219730 -0.677128 0.000023 4 6 0 1.278162 0.720581 0.000003 5 6 0 -1.278029 0.720803 0.000005 6 1 0 -2.141676 -1.271252 0.000014 7 1 0 -0.000249 -2.466269 -0.000059 8 1 0 2.141438 -1.271629 0.000006 9 1 0 2.283134 1.159791 -0.000007 10 1 0 -2.282885 1.160278 0.000019 11 5 0 0.000168 1.532187 -0.000010 12 1 0 0.000241 2.751797 -0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117772 5.3386059 2.7119048 ********************************************************************** 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 -- -9.98372 -9.98371 -9.97444 -9.94516 -9.94515 Alpha occ. eigenvalues -- -6.47362 -0.60437 -0.51959 -0.46082 -0.36659 Alpha occ. eigenvalues -- -0.32169 -0.28944 -0.20938 -0.20383 -0.18993 Alpha occ. eigenvalues -- -0.16875 -0.13210 -0.09153 -0.08395 -0.03497 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21464 0.23250 0.26831 0.31516 0.33506 Alpha virt. eigenvalues -- 0.35287 0.35786 0.37024 0.40997 0.45223 Alpha virt. eigenvalues -- 0.48949 0.50931 0.51667 0.61199 0.61767 Alpha virt. eigenvalues -- 0.67919 0.69130 0.73807 0.76094 0.78806 Alpha virt. eigenvalues -- 0.80226 0.80422 0.81751 0.82594 0.83739 Alpha virt. eigenvalues -- 0.85615 0.86858 0.93695 0.98942 1.00631 Alpha virt. eigenvalues -- 1.01159 1.03243 1.03462 1.05579 1.11345 Alpha virt. eigenvalues -- 1.13411 1.16350 1.18782 1.26624 1.28268 Alpha virt. eigenvalues -- 1.30644 1.39434 1.39739 1.40918 1.48855 Alpha virt. eigenvalues -- 1.55981 1.58310 1.61757 1.62213 1.63734 Alpha virt. eigenvalues -- 1.75575 1.84666 1.86780 2.00349 2.06997 Alpha virt. eigenvalues -- 2.07251 2.08965 2.11646 2.11770 2.15271 Alpha virt. eigenvalues -- 2.18632 2.20394 2.28158 2.36365 2.45622 Alpha virt. eigenvalues -- 2.48135 2.50319 2.52051 2.52954 2.53667 Alpha virt. eigenvalues -- 2.58794 2.59217 2.60336 2.66656 2.66829 Alpha virt. eigenvalues -- 2.67684 2.73881 2.74794 2.77924 2.81018 Alpha virt. eigenvalues -- 2.88027 2.91968 2.93062 3.13317 3.19460 Alpha virt. eigenvalues -- 3.24154 3.31582 3.41454 3.42270 3.50917 Alpha virt. eigenvalues -- 3.61980 3.66295 3.86851 4.07516 4.38391 Alpha virt. eigenvalues -- 4.41724 4.61078 4.68175 4.95126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860442 0.528644 -0.039810 -0.031090 0.574275 0.322478 2 C 0.528644 4.989834 0.528669 -0.037461 -0.037460 -0.070231 3 C -0.039810 0.528669 4.860448 0.574250 -0.031093 0.007305 4 C -0.031090 -0.037461 0.574250 4.812657 -0.011644 0.000214 5 C 0.574275 -0.037460 -0.031093 -0.011644 4.812699 -0.052684 6 H 0.322478 -0.070231 0.007305 0.000214 -0.052684 0.836328 7 H -0.054918 0.339916 -0.054919 0.006207 0.006207 -0.009980 8 H 0.007305 -0.070232 0.322478 -0.052681 0.000214 -0.000271 9 H 0.000828 0.008773 -0.043600 0.310777 0.003105 0.000018 10 H -0.043601 0.008772 0.000828 0.003104 0.310778 -0.016061 11 B -0.017399 -0.078105 -0.017401 0.559751 0.559712 0.009113 12 H 0.001135 0.001585 0.001135 -0.026295 -0.026300 -0.000189 7 8 9 10 11 12 1 C -0.054918 0.007305 0.000828 -0.043601 -0.017399 0.001135 2 C 0.339916 -0.070232 0.008773 0.008772 -0.078105 0.001585 3 C -0.054919 0.322478 -0.043600 0.000828 -0.017401 0.001135 4 C 0.006207 -0.052681 0.310777 0.003104 0.559751 -0.026295 5 C 0.006207 0.000214 0.003105 0.310778 0.559712 -0.026300 6 H -0.009980 -0.000271 0.000018 -0.016061 0.009113 -0.000189 7 H 0.803918 -0.009981 -0.000283 -0.000283 0.000677 0.000012 8 H -0.009981 0.836326 -0.016062 0.000018 0.009114 -0.000189 9 H -0.000283 -0.016062 0.840465 -0.000154 -0.060549 -0.002390 10 H -0.000283 0.000018 -0.000154 0.840455 -0.060543 -0.002389 11 B 0.000677 0.009114 -0.060549 -0.060543 3.844342 0.320759 12 H 0.000012 -0.000189 -0.002390 -0.002389 0.320759 0.958274 Mulliken charges: 1 1 C -0.108287 2 C -0.112702 3 C -0.108290 4 C -0.107789 5 C -0.107809 6 H -0.026041 7 H -0.026572 8 H -0.026039 9 H -0.040928 10 H -0.040924 11 B -0.069470 12 H -0.225148 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134328 2 C -0.139274 3 C -0.134329 4 C -0.148717 5 C -0.148734 11 B -0.294619 Electronic spatial extent (au): = 498.9299 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -2.8492 Z= 0.0000 Tot= 2.8492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8500 YY= -49.9738 ZZ= -41.9741 XY= -0.0007 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4160 YY= -4.7079 ZZ= 3.2919 XY= -0.0007 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -28.4332 ZZZ= 0.0000 XYY= -0.0023 XXY= -4.6417 XXZ= 0.0000 XZZ= -0.0003 YZZ= -2.6240 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7984 YYYY= -431.2510 ZZZZ= -47.1669 XXXY= -0.0023 XXXZ= -0.0002 YYYX= -0.0063 YYYZ= 0.0012 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -124.8711 XXZZ= -70.9568 YYZZ= -73.2467 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 1.883659210767D+02 E-N=-8.921617799881D+02 KE= 2.169326094332D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AG361 1|13-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BorataBenze ne_OPT_||-1,1|C,0.4153781705,0.1430074099,0.0000803003|C,1.8205920596, 0.1486454456,0.000518169|C,2.5282332247,1.3626524795,-0.000016551|C,1. 879955479,2.6023051146,-0.0010884049|C,-0.3338538503,1.3243522916,-0.0 009714703|H,-0.0857187532,-0.8326349977,0.0005719845|H,2.3663184749,-0 .7967816214,0.0012990838|H,3.6237073303,1.3086778976,0.0003714773|H,2. 530661961,3.4851722551,-0.001472684|H,-1.4238197352,1.2024972114,-0.00 12420505|B,0.3673753985,2.6661459423,-0.0016529858|H,-0.2423889297,3.7 223815917,-0.0026026483||Version=EM64W-G09RevD.01|State=1-A|HF=-219.02 05294|RMSD=3.666e-009|RMSF=1.719e-004|Dipole=0.5603875,-0.9708252,0.00 08426|Quadrupole=-0.0851221,-2.3623158,2.4474379,1.9712513,-0.0022505, 0.0039602|PG=C01 [X(C5H6B1)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:06:35 2013.