Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4540. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\borazine\bor azine optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; --------------------- borazine optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.49461 0. H -2.1604 1.24731 0. H -2.16039 -1.2473 0. H 0. -2.49461 0. H 2.16039 -1.2473 0. H 2.1604 1.24731 0. B 1.2081 -0.69749 0. B -1.2081 -0.69749 0. B 0. 1.39499 0. N 0. -1.39507 0. N -1.20817 0.69753 0. N 1.20817 0.69753 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0996 estimate D2E/DX2 ! ! R2 R(2,11) 1.0995 estimate D2E/DX2 ! ! R3 R(3,8) 1.0996 estimate D2E/DX2 ! ! R4 R(4,10) 1.0995 estimate D2E/DX2 ! ! R5 R(5,7) 1.0996 estimate D2E/DX2 ! ! R6 R(6,12) 1.0995 estimate D2E/DX2 ! ! R7 R(7,10) 1.395 estimate D2E/DX2 ! ! R8 R(7,12) 1.395 estimate D2E/DX2 ! ! R9 R(8,10) 1.395 estimate D2E/DX2 ! ! R10 R(8,11) 1.395 estimate D2E/DX2 ! ! R11 R(9,11) 1.395 estimate D2E/DX2 ! ! R12 R(9,12) 1.395 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.9971 estimate D2E/DX2 ! ! A2 A(5,7,12) 119.9971 estimate D2E/DX2 ! ! A3 A(10,7,12) 120.0057 estimate D2E/DX2 ! ! A4 A(3,8,10) 119.9971 estimate D2E/DX2 ! ! A5 A(3,8,11) 119.9971 estimate D2E/DX2 ! ! A6 A(10,8,11) 120.0057 estimate D2E/DX2 ! ! A7 A(1,9,11) 119.9971 estimate D2E/DX2 ! ! A8 A(1,9,12) 119.9971 estimate D2E/DX2 ! ! A9 A(11,9,12) 120.0057 estimate D2E/DX2 ! ! A10 A(4,10,7) 120.0029 estimate D2E/DX2 ! ! A11 A(4,10,8) 120.0029 estimate D2E/DX2 ! ! A12 A(7,10,8) 119.9943 estimate D2E/DX2 ! ! A13 A(2,11,8) 120.0029 estimate D2E/DX2 ! ! A14 A(2,11,9) 120.0029 estimate D2E/DX2 ! ! A15 A(8,11,9) 119.9943 estimate D2E/DX2 ! ! A16 A(6,12,7) 120.0029 estimate D2E/DX2 ! ! A17 A(6,12,9) 120.0029 estimate D2E/DX2 ! ! A18 A(7,12,9) 119.9943 estimate D2E/DX2 ! ! D1 D(5,7,10,4) 0.0 estimate D2E/DX2 ! ! D2 D(5,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(12,7,10,4) 180.0 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(5,7,12,6) 0.0 estimate D2E/DX2 ! ! D6 D(5,7,12,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,12,6) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0 estimate D2E/DX2 ! ! D9 D(3,8,10,4) 0.0 estimate D2E/DX2 ! ! D10 D(3,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(11,8,10,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,8,11,2) 0.0 estimate D2E/DX2 ! ! D14 D(3,8,11,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,8,11,2) 180.0 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0 estimate D2E/DX2 ! ! D17 D(1,9,11,2) 0.0 estimate D2E/DX2 ! ! D18 D(1,9,11,8) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,11,2) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,11,8) 0.0 estimate D2E/DX2 ! ! D21 D(1,9,12,6) 0.0 estimate D2E/DX2 ! ! D22 D(1,9,12,7) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,6) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,12,7) 0.0 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 1 0 0.000000 2.494606 0.000000 2 1 0 -2.160398 1.247306 0.000000 3 1 0 -2.160392 -1.247303 0.000000 4 1 0 0.000000 -2.494612 0.000000 5 1 0 2.160392 -1.247303 0.000000 6 1 0 2.160398 1.247306 0.000000 7 5 0 1.208096 -0.697494 0.000000 8 5 0 -1.208096 -0.697494 0.000000 9 5 0 0.000000 1.394989 0.000000 10 7 0 0.000000 -1.395069 0.000000 11 7 0 -1.208165 0.697534 0.000000 12 7 0 1.208165 0.697534 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494609 0.000000 3 H 4.320784 2.494609 0.000000 4 H 4.989218 4.320795 2.494609 0.000000 5 H 4.320784 4.989218 4.320785 2.494609 0.000000 6 H 2.494609 4.320795 4.989218 4.320795 2.494609 7 B 3.413063 3.889601 3.413063 2.165439 1.099617 8 B 3.413063 2.165439 1.099617 2.165439 3.413063 9 B 1.099617 2.165439 3.413063 3.889601 3.413063 10 N 3.889675 3.413131 2.165440 1.099543 2.165440 11 N 2.165440 1.099543 2.165440 3.413131 3.889675 12 N 2.165440 3.413131 3.889675 3.413131 2.165440 6 7 8 9 10 6 H 0.000000 7 B 2.165439 0.000000 8 B 3.889601 2.416192 0.000000 9 B 2.165439 2.416192 2.416192 0.000000 10 N 3.413131 1.395029 1.395029 2.790058 0.000000 11 N 3.413131 2.790058 1.395029 1.395029 2.416330 12 N 1.099543 1.395029 2.790058 1.395029 2.416330 11 12 11 N 0.000000 12 N 2.416330 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HN.BH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160392 -1.247303 0.000000 2 1 0 0.000000 -2.494612 0.000000 3 1 0 -2.160392 -1.247303 0.000000 4 1 0 -2.160398 1.247306 0.000000 5 1 0 0.000000 2.494606 0.000000 6 1 0 2.160398 1.247306 0.000000 7 5 0 0.000000 1.394989 0.000000 8 5 0 -1.208096 -0.697494 0.000000 9 5 0 1.208096 -0.697494 0.000000 10 7 0 -1.208165 0.697534 0.000000 11 7 0 0.000000 -1.395069 0.000000 12 7 0 1.208165 0.697534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5033647 5.5033647 2.7516823 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.5000801898 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 4.80D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1") (A2") (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -242.643847472 A.U. after 12 cycles NFock= 12 Conv=0.47D-09 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31517 -14.31517 -14.31517 -6.72240 -6.72239 Alpha occ. eigenvalues -- -6.72239 -0.89037 -0.82753 -0.82753 -0.53979 Alpha occ. eigenvalues -- -0.52464 -0.52464 -0.43622 -0.43201 -0.43201 Alpha occ. eigenvalues -- -0.38972 -0.36795 -0.31461 -0.31461 -0.27702 Alpha occ. eigenvalues -- -0.27702 Alpha virt. eigenvalues -- 0.03661 0.03661 0.05604 0.09775 0.09775 Alpha virt. eigenvalues -- 0.13939 0.18922 0.21997 0.21997 0.25083 Alpha virt. eigenvalues -- 0.29747 0.29747 0.31245 0.36643 0.36643 Alpha virt. eigenvalues -- 0.42462 0.42462 0.42994 0.47720 0.48273 Alpha virt. eigenvalues -- 0.48273 0.58171 0.58171 0.68618 0.71742 Alpha virt. eigenvalues -- 0.78016 0.78016 0.79155 0.79155 0.80884 Alpha virt. eigenvalues -- 0.80884 0.82751 0.89474 0.92630 0.92926 Alpha virt. eigenvalues -- 0.92926 1.02328 1.09152 1.09152 1.10400 Alpha virt. eigenvalues -- 1.10580 1.22404 1.23336 1.23336 1.29132 Alpha virt. eigenvalues -- 1.29132 1.30196 1.31426 1.31426 1.45586 Alpha virt. eigenvalues -- 1.45586 1.51667 1.69795 1.78306 1.78306 Alpha virt. eigenvalues -- 1.88309 1.88309 1.88338 1.88338 1.94702 Alpha virt. eigenvalues -- 1.94943 1.94943 2.01140 2.18258 2.18258 Alpha virt. eigenvalues -- 2.28926 2.28926 2.29466 2.34597 2.38514 Alpha virt. eigenvalues -- 2.38514 2.38862 2.40601 2.40601 2.49024 Alpha virt. eigenvalues -- 2.54052 2.54052 2.54241 2.55879 2.55879 Alpha virt. eigenvalues -- 2.72633 2.77345 2.77345 2.91700 2.93580 Alpha virt. eigenvalues -- 2.93580 3.16917 3.16917 3.17987 3.21043 Alpha virt. eigenvalues -- 3.50232 3.50232 3.61411 3.61411 3.64342 Alpha virt. eigenvalues -- 4.11380 4.19292 4.19292 4.26970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798155 -0.005333 -0.000221 0.000014 -0.000221 -0.005333 2 H -0.005333 0.470646 -0.005333 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005333 0.798155 -0.005333 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005333 0.470646 -0.005333 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005333 0.798155 -0.005333 6 H -0.005333 -0.000093 0.000014 -0.000093 -0.005333 0.470646 7 B 0.004381 0.001016 0.004381 -0.029169 0.380285 -0.029169 8 B 0.004381 -0.029169 0.380285 -0.029169 0.004381 0.001016 9 B 0.380285 -0.029169 0.004381 0.001016 0.004381 -0.029169 10 N -0.000056 0.002078 -0.045362 0.342429 -0.045362 0.002078 11 N -0.045362 0.342429 -0.045362 0.002078 -0.000056 0.002078 12 N -0.045362 0.002078 -0.000056 0.002078 -0.045362 0.342429 7 8 9 10 11 12 1 H 0.004381 0.004381 0.380285 -0.000056 -0.045362 -0.045362 2 H 0.001016 -0.029169 -0.029169 0.002078 0.342429 0.002078 3 H 0.004381 0.380285 0.004381 -0.045362 -0.045362 -0.000056 4 H -0.029169 -0.029169 0.001016 0.342429 0.002078 0.002078 5 H 0.380285 0.004381 0.004381 -0.045362 -0.000056 -0.045362 6 H -0.029169 0.001016 -0.029169 0.002078 0.002078 0.342429 7 B 3.484344 -0.011208 -0.011208 0.479221 -0.022881 0.479221 8 B -0.011208 3.484344 -0.011208 0.479221 0.479221 -0.022881 9 B -0.011208 -0.011208 3.484344 -0.022881 0.479221 0.479221 10 N 0.479221 0.479221 -0.022881 6.286878 -0.020930 -0.020930 11 N -0.022881 0.479221 0.479221 -0.020930 6.286878 -0.020930 12 N 0.479221 -0.022881 0.479221 -0.020930 -0.020930 6.286878 Mulliken charges: 1 1 H -0.085328 2 H 0.250929 3 H -0.085328 4 H 0.250929 5 H -0.085328 6 H 0.250929 7 B 0.270785 8 B 0.270785 9 B 0.270785 10 N -0.436385 11 N -0.436385 12 N -0.436385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185456 8 B 0.185456 9 B 0.185456 10 N -0.185456 11 N -0.185456 12 N -0.185456 Electronic spatial extent (au): = 458.6920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3458 YY= -32.3458 ZZ= -36.4058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3533 YY= 1.3533 ZZ= -2.7066 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -15.9122 ZZZ= 0.0000 XYY= 0.0000 XXY= 15.9122 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5876 YYYY= -278.5876 ZZZZ= -35.7180 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8625 XXZZ= -58.7343 YYZZ= -58.7343 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015000801898D+02 E-N=-9.674888054221D+02 KE= 2.408029298294D+02 Symmetry A1 KE= 1.514415822391D+02 Symmetry A2 KE= 2.965058793546D+00 Symmetry B1 KE= 8.114702694603D+01 Symmetry B2 KE= 5.249261850753D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000000000 0.058699579 0.000000000 2 1 0.053809928 -0.031067177 0.000000000 3 1 -0.050835326 -0.029349789 0.000000000 4 1 0.000000000 0.062134353 0.000000000 5 1 0.050835326 -0.029349789 0.000000000 6 1 -0.053809928 -0.031067177 0.000000000 7 5 -0.003929313 0.002268590 0.000000000 8 5 0.003929313 0.002268590 0.000000000 9 5 0.000000000 -0.004537180 0.000000000 10 7 0.000000000 -0.070619497 0.000000000 11 7 -0.061158279 0.035309748 0.000000000 12 7 0.061158278 0.035309749 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070619497 RMS 0.032033859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062134353 RMS 0.023179808 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 --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33724 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.33733 0.42113 Eigenvalues --- 0.42113 0.46454 0.46454 0.46454 0.46454 RFO step: Lambda=-6.91410937D-02 EMin= 2.28683886D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04847791 RMS(Int)= 0.00021432 Iteration 2 RMS(Cart)= 0.00021869 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.76D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07798 0.05870 0.00000 0.10578 0.10578 2.18375 R2 2.07784 -0.06213 0.00000 -0.11195 -0.11195 1.96589 R3 2.07798 0.05870 0.00000 0.10578 0.10578 2.18375 R4 2.07784 -0.06213 0.00000 -0.11195 -0.11195 1.96589 R5 2.07798 0.05870 0.00000 0.10578 0.10578 2.18375 R6 2.07784 -0.06213 0.00000 -0.11195 -0.11195 1.96589 R7 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 R8 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 R9 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 R10 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 R11 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 R12 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 A1 2.09435 0.00579 0.00000 0.01468 0.01468 2.10902 A2 2.09435 0.00579 0.00000 0.01468 0.01468 2.10902 A3 2.09449 -0.01159 0.00000 -0.02935 -0.02935 2.06514 A4 2.09435 0.00579 0.00000 0.01468 0.01468 2.10902 A5 2.09435 0.00579 0.00000 0.01468 0.01468 2.10902 A6 2.09449 -0.01159 0.00000 -0.02935 -0.02935 2.06514 A7 2.09435 0.00579 0.00000 0.01468 0.01468 2.10902 A8 2.09435 0.00579 0.00000 0.01468 0.01468 2.10902 A9 2.09449 -0.01159 0.00000 -0.02935 -0.02935 2.06514 A10 2.09444 -0.00579 0.00000 -0.01468 -0.01468 2.07977 A11 2.09444 -0.00579 0.00000 -0.01468 -0.01468 2.07977 A12 2.09430 0.01159 0.00000 0.02935 0.02935 2.12365 A13 2.09444 -0.00579 0.00000 -0.01468 -0.01468 2.07977 A14 2.09444 -0.00579 0.00000 -0.01468 -0.01468 2.07977 A15 2.09430 0.01159 0.00000 0.02935 0.02935 2.12365 A16 2.09444 -0.00579 0.00000 -0.01468 -0.01468 2.07977 A17 2.09444 -0.00579 0.00000 -0.01468 -0.01468 2.07977 A18 2.09430 0.01159 0.00000 0.02935 0.02935 2.12365 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.062134 0.000015 NO RMS Force 0.023180 0.000010 NO Maximum Displacement 0.171171 0.000060 NO RMS Displacement 0.048551 0.000040 NO Predicted change in Energy=-3.520482D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.585186 0.000000 2 1 0 -2.118259 1.222978 0.000000 3 1 0 -2.238837 -1.292593 0.000000 4 1 0 0.000000 -2.445955 0.000000 5 1 0 2.238837 -1.292593 0.000000 6 1 0 2.118259 1.222978 0.000000 7 5 0 1.238064 -0.714797 0.000000 8 5 0 -1.238064 -0.714797 0.000000 9 5 0 0.000000 1.429593 0.000000 10 7 0 0.000000 -1.405651 0.000000 11 7 0 -1.217329 0.702825 0.000000 12 7 0 1.217329 0.702825 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518459 0.000000 3 H 4.477674 2.518459 0.000000 4 H 5.031141 4.236519 2.518459 0.000000 5 H 4.477674 5.031141 4.477674 2.518459 0.000000 6 H 2.518459 4.236519 5.031141 4.236519 2.518459 7 B 3.524584 3.875548 3.524584 2.128312 1.155593 8 B 3.524584 2.128312 1.155593 2.128312 3.524584 9 B 1.155593 2.128312 3.524584 3.875548 3.524584 10 N 3.990837 3.375901 2.241690 1.040304 2.241690 11 N 2.241690 1.040304 2.241690 3.375901 3.990837 12 N 2.241690 3.375901 3.990837 3.375901 2.241690 6 7 8 9 10 6 H 0.000000 7 B 2.128312 0.000000 8 B 3.875548 2.476128 0.000000 9 B 2.128312 2.476128 2.476128 0.000000 10 N 3.375901 1.417774 1.417774 2.835244 0.000000 11 N 3.375901 2.835244 1.417774 1.417774 2.434659 12 N 1.040304 1.417774 2.835244 1.417774 2.434659 11 12 11 N 0.000000 12 N 2.434659 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Omega: Change in point group or standard orientation. Old FWG=D03H [3C2(H1N1.B1H1)] New FWG=D03H [3C2(H1B1.N1H1)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.585186 0.000000 2 1 0 -2.118259 -1.222978 0.000000 3 1 0 -2.238837 1.292593 0.000000 4 1 0 0.000000 2.445955 0.000000 5 1 0 2.238837 1.292593 0.000000 6 1 0 2.118259 -1.222978 0.000000 7 5 0 1.238064 0.714797 0.000000 8 5 0 -1.238064 0.714797 0.000000 9 5 0 0.000000 -1.429593 0.000000 10 7 0 0.000000 1.405651 0.000000 11 7 0 -1.217329 -0.702825 0.000000 12 7 0 1.217329 -0.702825 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3536064 5.3536064 2.6768032 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1087683929 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.47D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\borazine\borazine optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.866025 0.000000 0.000000 0.500000 Ang= 60.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678840812 A.U. after 11 cycles NFock= 11 Conv=0.41D-09 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000000000 0.021106860 0.000000000 2 1 0.022060456 -0.012736610 0.000000000 3 1 -0.018279077 -0.010553430 0.000000000 4 1 0.000000000 0.025473221 0.000000000 5 1 0.018279077 -0.010553430 0.000000000 6 1 -0.022060456 -0.012736610 0.000000000 7 5 -0.001262538 0.000728926 0.000000000 8 5 0.001262538 0.000728926 0.000000000 9 5 0.000000000 -0.001457853 0.000000000 10 7 0.000000000 -0.026901394 0.000000000 11 7 -0.023297291 0.013450697 0.000000000 12 7 0.023297291 0.013450697 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026901394 RMS 0.012315961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025473221 RMS 0.008762536 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22174 0.32693 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.34815 0.42227 Eigenvalues --- 0.42227 0.46454 0.46454 0.46454 0.46935 RFO step: Lambda=-1.63827147D-04 EMin= 2.28683886D-02 Quartic linear search produced a step of 0.59604. Iteration 1 RMS(Cart)= 0.02876360 RMS(Int)= 0.00007166 Iteration 2 RMS(Cart)= 0.00007785 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.66D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18375 0.02111 0.06305 -0.00519 0.05786 2.24161 R2 1.96589 -0.02547 -0.06672 -0.00932 -0.07604 1.88985 R3 2.18375 0.02111 0.06305 -0.00519 0.05786 2.24161 R4 1.96589 -0.02547 -0.06672 -0.00932 -0.07604 1.88985 R5 2.18375 0.02111 0.06305 -0.00519 0.05786 2.24161 R6 1.96589 -0.02547 -0.06672 -0.00932 -0.07604 1.88985 R7 2.67920 0.01061 0.02562 -0.00409 0.02153 2.70074 R8 2.67920 0.01061 0.02562 -0.00409 0.02153 2.70074 R9 2.67920 0.01061 0.02562 -0.00409 0.02153 2.70074 R10 2.67920 0.01061 0.02562 -0.00409 0.02153 2.70074 R11 2.67920 0.01061 0.02562 -0.00409 0.02153 2.70074 R12 2.67920 0.01061 0.02562 -0.00409 0.02153 2.70074 A1 2.10902 0.00228 0.00875 0.00054 0.00928 2.11830 A2 2.10902 0.00228 0.00875 0.00054 0.00928 2.11830 A3 2.06514 -0.00456 -0.01749 -0.00107 -0.01857 2.04658 A4 2.10902 0.00228 0.00875 0.00054 0.00928 2.11830 A5 2.10902 0.00228 0.00875 0.00054 0.00928 2.11830 A6 2.06514 -0.00456 -0.01749 -0.00107 -0.01857 2.04658 A7 2.10902 0.00228 0.00875 0.00054 0.00928 2.11830 A8 2.10902 0.00228 0.00875 0.00054 0.00928 2.11830 A9 2.06514 -0.00456 -0.01749 -0.00107 -0.01857 2.04658 A10 2.07977 -0.00228 -0.00875 -0.00054 -0.00928 2.07049 A11 2.07977 -0.00228 -0.00875 -0.00054 -0.00928 2.07049 A12 2.12365 0.00456 0.01749 0.00107 0.01857 2.14221 A13 2.07977 -0.00228 -0.00875 -0.00054 -0.00928 2.07049 A14 2.07977 -0.00228 -0.00875 -0.00054 -0.00928 2.07049 A15 2.12365 0.00456 0.01749 0.00107 0.01857 2.14221 A16 2.07977 -0.00228 -0.00875 -0.00054 -0.00928 2.07049 A17 2.07977 -0.00228 -0.00875 -0.00054 -0.00928 2.07049 A18 2.12365 0.00456 0.01749 0.00107 0.01857 2.14221 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025473 0.000015 NO RMS Force 0.008763 0.000010 NO Maximum Displacement 0.093561 0.000060 NO RMS Displacement 0.028791 0.000040 NO Predicted change in Energy=-5.941675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.634697 0.000000 2 1 0 -2.086340 1.204549 0.000000 3 1 0 -2.281714 -1.317348 0.000000 4 1 0 0.000000 -2.409098 0.000000 5 1 0 2.281714 -1.317348 0.000000 6 1 0 2.086340 1.204549 0.000000 7 5 0 1.254426 -0.724243 0.000000 8 5 0 -1.254426 -0.724243 0.000000 9 5 0 0.000000 1.448486 0.000000 10 7 0 0.000000 -1.409033 0.000000 11 7 0 -1.220258 0.704517 0.000000 12 7 0 1.220258 0.704517 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529454 0.000000 3 H 4.563428 2.529454 0.000000 4 H 5.043795 4.172680 2.529454 0.000000 5 H 4.563428 5.043795 4.563428 2.529454 0.000000 6 H 2.529454 4.172680 5.043795 4.172680 2.529454 7 B 3.585535 3.857584 3.585535 2.100552 1.186211 8 B 3.585535 2.100552 1.186211 2.100552 3.585535 9 B 1.186211 2.100552 3.585535 3.857584 3.585535 10 N 4.043730 3.344193 2.283556 1.000065 2.283556 11 N 2.283556 1.000065 2.283556 3.344193 4.043730 12 N 2.283556 3.344193 4.043730 3.344193 2.283556 6 7 8 9 10 6 H 0.000000 7 B 2.100552 0.000000 8 B 3.857584 2.508851 0.000000 9 B 2.100552 2.508851 2.508851 0.000000 10 N 3.344193 1.429168 1.429168 2.857519 0.000000 11 N 3.344193 2.857519 1.429168 1.429168 2.440517 12 N 1.000065 1.429168 2.857519 1.429168 2.440517 11 12 11 N 0.000000 12 N 2.440517 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.634697 0.000000 2 1 0 -2.086340 -1.204549 0.000000 3 1 0 -2.281714 1.317348 0.000000 4 1 0 0.000000 2.409098 0.000000 5 1 0 2.281714 1.317348 0.000000 6 1 0 2.086340 -1.204549 0.000000 7 5 0 1.254426 0.724243 0.000000 8 5 0 -1.254426 0.724243 0.000000 9 5 0 0.000000 -1.448486 0.000000 10 7 0 0.000000 1.409033 0.000000 11 7 0 -1.220258 -0.704517 0.000000 12 7 0 1.220258 -0.704517 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854066 5.2854066 2.6427033 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1664330996 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.81D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\borazine\borazine optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.684239779 A.U. after 11 cycles NFock= 11 Conv=0.25D-09 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000000000 0.004326206 0.000000000 2 1 -0.007634890 0.004408006 0.000000000 3 1 -0.003746604 -0.002163103 0.000000000 4 1 0.000000000 -0.008816012 0.000000000 5 1 0.003746604 -0.002163103 0.000000000 6 1 0.007634890 0.004408006 0.000000000 7 5 -0.002209060 0.001275402 0.000000000 8 5 0.002209060 0.001275402 0.000000000 9 5 0.000000000 -0.002550803 0.000000000 10 7 0.000000000 0.008190047 0.000000000 11 7 0.007092789 -0.004095024 0.000000000 12 7 -0.007092789 -0.004095024 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008816012 RMS 0.003764102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008816012 RMS 0.002352082 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.40D-03 DEPred=-5.94D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4724D-01 Trust test= 9.09D-01 RLast= 1.82D-01 DXMaxT set to 5.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21822 0.22000 0.22000 0.29904 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.42282 0.42282 Eigenvalues --- 0.43425 0.46105 0.46454 0.46454 0.46454 RFO step: Lambda=-6.81184270D-04 EMin= 2.28683886D-02 Quartic linear search produced a step of -0.07924. Iteration 1 RMS(Cart)= 0.00721758 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.52D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24161 0.00433 -0.00458 0.01988 0.01529 2.25691 R2 1.88985 0.00882 0.00603 0.01409 0.02012 1.90996 R3 2.24161 0.00433 -0.00458 0.01988 0.01529 2.25691 R4 1.88985 0.00882 0.00603 0.01409 0.02012 1.90996 R5 2.24161 0.00433 -0.00458 0.01988 0.01529 2.25691 R6 1.88985 0.00882 0.00603 0.01409 0.02012 1.90996 R7 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R8 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R9 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R10 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R11 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R12 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 A1 2.11830 0.00014 -0.00074 0.00189 0.00116 2.11946 A2 2.11830 0.00014 -0.00074 0.00189 0.00116 2.11946 A3 2.04658 -0.00027 0.00147 -0.00379 -0.00231 2.04426 A4 2.11830 0.00014 -0.00074 0.00189 0.00116 2.11946 A5 2.11830 0.00014 -0.00074 0.00189 0.00116 2.11946 A6 2.04658 -0.00027 0.00147 -0.00379 -0.00231 2.04426 A7 2.11830 0.00014 -0.00074 0.00189 0.00116 2.11946 A8 2.11830 0.00014 -0.00074 0.00189 0.00116 2.11946 A9 2.04658 -0.00027 0.00147 -0.00379 -0.00231 2.04426 A10 2.07049 -0.00014 0.00074 -0.00189 -0.00116 2.06933 A11 2.07049 -0.00014 0.00074 -0.00189 -0.00116 2.06933 A12 2.14221 0.00027 -0.00147 0.00379 0.00231 2.14453 A13 2.07049 -0.00014 0.00074 -0.00189 -0.00116 2.06933 A14 2.07049 -0.00014 0.00074 -0.00189 -0.00116 2.06933 A15 2.14221 0.00027 -0.00147 0.00379 0.00231 2.14453 A16 2.07049 -0.00014 0.00074 -0.00189 -0.00116 2.06933 A17 2.07049 -0.00014 0.00074 -0.00189 -0.00116 2.06933 A18 2.14221 0.00027 -0.00147 0.00379 0.00231 2.14453 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008816 0.000015 NO RMS Force 0.002352 0.000010 NO Maximum Displacement 0.021824 0.000060 NO RMS Displacement 0.007217 0.000040 NO Predicted change in Energy=-3.828445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645657 0.000000 2 1 0 -2.096341 1.210323 0.000000 3 1 0 -2.291206 -1.322828 0.000000 4 1 0 0.000000 -2.420646 0.000000 5 1 0 2.291206 -1.322828 0.000000 6 1 0 2.096341 1.210323 0.000000 7 5 0 1.256909 -0.725677 0.000000 8 5 0 -1.256909 -0.725677 0.000000 9 5 0 0.000000 1.451354 0.000000 10 7 0 0.000000 -1.409937 0.000000 11 7 0 -1.221041 0.704968 0.000000 12 7 0 1.221041 0.704968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540635 0.000000 3 H 4.582412 2.540635 0.000000 4 H 5.066303 4.192683 2.540635 0.000000 5 H 4.582412 5.066303 4.582412 2.540635 0.000000 6 H 2.540635 4.192683 5.066303 4.192683 2.540635 7 B 3.598015 3.872000 3.598015 2.110152 1.194303 8 B 3.598015 2.110152 1.194303 2.110152 3.598015 9 B 1.194303 2.110152 3.598015 3.872000 3.598015 10 N 4.055593 3.355653 2.292861 1.010710 2.292861 11 N 2.292861 1.010710 2.292861 3.355653 4.055593 12 N 2.292861 3.355653 4.055593 3.355653 2.292861 6 7 8 9 10 6 H 0.000000 7 B 2.110152 0.000000 8 B 3.872000 2.513818 0.000000 9 B 2.110152 2.513818 2.513818 0.000000 10 N 3.355653 1.431095 1.431095 2.861290 0.000000 11 N 3.355653 2.861290 1.431095 1.431095 2.442082 12 N 1.010710 1.431095 2.861290 1.431095 2.442082 11 12 11 N 0.000000 12 N 2.442082 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.645657 0.000000 2 1 0 -2.096341 -1.210323 0.000000 3 1 0 -2.291206 1.322828 0.000000 4 1 0 0.000000 2.420646 0.000000 5 1 0 2.291206 1.322828 0.000000 6 1 0 2.096341 -1.210323 0.000000 7 5 0 1.256909 0.725677 0.000000 8 5 0 -1.256909 0.725677 0.000000 9 5 0 0.000000 -1.451354 0.000000 10 7 0 0.000000 1.409937 0.000000 11 7 0 -1.221041 -0.704968 0.000000 12 7 0 1.221041 -0.704968 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654372 5.2654372 2.6327186 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6842449494 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.88D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\borazine\borazine optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.684594647 A.U. after 10 cycles NFock= 10 Conv=0.33D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000000000 0.000369370 0.000000000 2 1 0.000773733 -0.000446715 0.000000000 3 1 -0.000319884 -0.000184685 0.000000000 4 1 0.000000000 0.000893430 0.000000000 5 1 0.000319884 -0.000184685 0.000000000 6 1 -0.000773733 -0.000446715 0.000000000 7 5 -0.000622407 0.000359347 0.000000000 8 5 0.000622407 0.000359347 0.000000000 9 5 0.000000000 -0.000718694 0.000000000 10 7 0.000000000 -0.000458242 0.000000000 11 7 -0.000396849 0.000229121 0.000000000 12 7 0.000396849 0.000229121 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893430 RMS 0.000372062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893430 RMS 0.000262904 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.55D-04 DEPred=-3.83D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.2035D-01 1.3561D-01 Trust test= 9.27D-01 RLast= 4.52D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21583 0.22000 0.22000 0.27747 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.42291 0.42291 Eigenvalues --- 0.46325 0.46454 0.46454 0.46454 0.49204 RFO step: Lambda=-5.48400655D-06 EMin= 2.28683886D-02 Quartic linear search produced a step of -0.05716. Iteration 1 RMS(Cart)= 0.00069430 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.65D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25691 0.00037 -0.00087 0.00206 0.00119 2.25809 R2 1.90996 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R3 2.25691 0.00037 -0.00087 0.00206 0.00119 2.25809 R4 1.90996 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R5 2.25691 0.00037 -0.00087 0.00206 0.00119 2.25809 R6 1.90996 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R7 2.70438 -0.00039 -0.00021 -0.00059 -0.00079 2.70358 R8 2.70438 -0.00039 -0.00021 -0.00059 -0.00079 2.70358 R9 2.70438 -0.00039 -0.00021 -0.00059 -0.00079 2.70358 R10 2.70438 -0.00039 -0.00021 -0.00059 -0.00079 2.70358 R11 2.70438 -0.00039 -0.00021 -0.00059 -0.00079 2.70358 R12 2.70438 -0.00039 -0.00021 -0.00059 -0.00079 2.70358 A1 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A2 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A3 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A4 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A5 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A6 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A7 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A8 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A9 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A10 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A11 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A12 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A13 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A14 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A15 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A16 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A17 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A18 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000893 0.000015 NO RMS Force 0.000263 0.000010 NO Maximum Displacement 0.002680 0.000060 NO RMS Displacement 0.000694 0.000040 NO Predicted change in Energy=-4.017241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645900 0.000000 2 1 0 -2.095113 1.209614 0.000000 3 1 0 -2.291416 -1.322950 0.000000 4 1 0 0.000000 -2.419228 0.000000 5 1 0 2.291416 -1.322950 0.000000 6 1 0 2.095113 1.209614 0.000000 7 5 0 1.256575 -0.725484 0.000000 8 5 0 -1.256575 -0.725484 0.000000 9 5 0 0.000000 1.450967 0.000000 10 7 0 0.000000 -1.409479 0.000000 11 7 0 -1.220644 0.704739 0.000000 12 7 0 1.220644 0.704739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.582833 2.540160 0.000000 4 H 5.065128 4.190226 2.540160 0.000000 5 H 4.582833 5.065128 4.582833 2.540160 0.000000 6 H 2.540160 4.190226 5.065128 4.190226 2.540160 7 B 3.597945 3.870195 3.597945 2.108969 1.194932 8 B 3.597945 2.108969 1.194932 2.108969 3.597945 9 B 1.194932 2.108969 3.597945 3.870195 3.597945 10 N 4.055379 3.353975 2.293050 1.009749 2.293050 11 N 2.293050 1.009749 2.293050 3.353975 4.055379 12 N 2.293050 3.353975 4.055379 3.353975 2.293050 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 3.870195 2.513149 0.000000 9 B 2.108969 2.513149 2.513149 0.000000 10 N 3.353975 1.430674 1.430674 2.860446 0.000000 11 N 3.353975 2.860446 1.430674 1.430674 2.441289 12 N 1.009749 1.430674 2.860446 1.430674 2.441289 11 12 11 N 0.000000 12 N 2.441289 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.645900 0.000000 2 1 0 -2.095113 -1.209614 0.000000 3 1 0 -2.291416 1.322950 0.000000 4 1 0 0.000000 2.419228 0.000000 5 1 0 2.291416 1.322950 0.000000 6 1 0 2.095113 -1.209614 0.000000 7 5 0 1.256575 0.725484 0.000000 8 5 0 -1.256575 0.725484 0.000000 9 5 0 0.000000 -1.450967 0.000000 10 7 0 0.000000 1.409479 0.000000 11 7 0 -1.220644 -0.704739 0.000000 12 7 0 1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684047 5.2684047 2.6342023 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427242097 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\borazine\borazine optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -242.684599082 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000000000 0.000084939 0.000000000 2 1 0.000028825 -0.000016642 0.000000000 3 1 -0.000073559 -0.000042470 0.000000000 4 1 0.000000000 0.000033285 0.000000000 5 1 0.000073559 -0.000042470 0.000000000 6 1 -0.000028825 -0.000016642 0.000000000 7 5 -0.000173809 0.000100348 0.000000000 8 5 0.000173809 0.000100348 0.000000000 9 5 0.000000000 -0.000200697 0.000000000 10 7 0.000000000 -0.000014839 0.000000000 11 7 -0.000012851 0.000007420 0.000000000 12 7 0.000012851 0.000007420 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200697 RMS 0.000063785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084939 RMS 0.000032668 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.43D-06 DEPred=-4.02D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-03 DXNew= 9.2035D-01 1.2732D-02 Trust test= 1.10D+00 RLast= 4.24D-03 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21782 0.22000 0.22000 0.25900 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.42289 0.42289 Eigenvalues --- 0.43439 0.46454 0.46454 0.46454 0.49709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.02044157D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10777 -0.10777 Iteration 1 RMS(Cart)= 0.00007434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.66D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25809 0.00008 0.00013 0.00020 0.00033 2.25842 R2 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R3 2.25809 0.00008 0.00013 0.00020 0.00033 2.25842 R4 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R5 2.25809 0.00008 0.00013 0.00020 0.00033 2.25842 R6 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R7 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R8 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R9 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R10 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R11 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R12 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 A1 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A2 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A3 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04428 A4 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A5 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A6 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04428 A7 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A8 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A9 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04428 A10 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A11 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A12 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14451 A13 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A14 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A15 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14451 A16 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A17 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A18 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14451 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000085 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000250 0.000060 NO RMS Displacement 0.000074 0.000040 NO Predicted change in Energy=-9.200803D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645942 0.000000 2 1 0 -2.095039 1.209571 0.000000 3 1 0 -2.291453 -1.322971 0.000000 4 1 0 0.000000 -2.419142 0.000000 5 1 0 2.291453 -1.322971 0.000000 6 1 0 2.095039 1.209571 0.000000 7 5 0 1.256460 -0.725418 0.000000 8 5 0 -1.256460 -0.725418 0.000000 9 5 0 0.000000 1.450835 0.000000 10 7 0 0.000000 -1.409444 0.000000 11 7 0 -1.220614 0.704722 0.000000 12 7 0 1.220614 0.704722 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540147 0.000000 3 H 4.582906 2.540147 0.000000 4 H 5.065085 4.190078 2.540147 0.000000 5 H 4.582906 5.065085 4.582906 2.540147 0.000000 6 H 2.540147 4.190078 5.065085 4.190078 2.540147 7 B 3.597883 3.869978 3.597883 2.108885 1.195107 8 B 3.597883 2.108885 1.195107 2.108885 3.597883 9 B 1.195107 2.108885 3.597883 3.869978 3.597883 10 N 4.055386 3.353867 2.293084 1.009699 2.293084 11 N 2.293084 1.009699 2.293084 3.353867 4.055386 12 N 2.293084 3.353867 4.055386 3.353867 2.293084 6 7 8 9 10 6 H 0.000000 7 B 2.108885 0.000000 8 B 3.869978 2.512920 0.000000 9 B 2.108885 2.512920 2.512920 0.000000 10 N 3.353867 1.430589 1.430589 2.860279 0.000000 11 N 3.353867 2.860279 1.430589 1.430589 2.441228 12 N 1.009699 1.430589 2.860279 1.430589 2.441228 11 12 11 N 0.000000 12 N 2.441228 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.645942 0.000000 2 1 0 -2.095039 -1.209571 0.000000 3 1 0 -2.291453 1.322971 0.000000 4 1 0 0.000000 2.419142 0.000000 5 1 0 2.291453 1.322971 0.000000 6 1 0 2.095039 -1.209571 0.000000 7 5 0 1.256460 0.725418 0.000000 8 5 0 -1.256460 0.725418 0.000000 9 5 0 0.000000 -1.450835 0.000000 10 7 0 0.000000 1.409444 0.000000 11 7 0 -1.220614 -0.704722 0.000000 12 7 0 1.220614 -0.704722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688829 5.2688829 2.6344415 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7509023471 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\borazine\borazine optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.684599184 A.U. after 7 cycles NFock= 7 Conv=0.88D-10 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000000000 0.000008558 0.000000000 2 1 -0.000007053 0.000004072 0.000000000 3 1 -0.000007412 -0.000004279 0.000000000 4 1 0.000000000 -0.000008144 0.000000000 5 1 0.000007412 -0.000004279 0.000000000 6 1 0.000007053 0.000004072 0.000000000 7 5 -0.000027339 0.000015784 0.000000000 8 5 0.000027339 0.000015784 0.000000000 9 5 0.000000000 -0.000031568 0.000000000 10 7 0.000000000 -0.000006200 0.000000000 11 7 -0.000005370 0.000003100 0.000000000 12 7 0.000005370 0.000003100 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031568 RMS 0.000009893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009616 RMS 0.000005052 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.02D-07 DEPred=-9.20D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.93D-04 DXMaxT set to 5.47D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19366 0.22000 0.22000 0.25325 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.42289 0.42289 Eigenvalues --- 0.43887 0.46454 0.46454 0.46454 0.49175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.25323 -0.27981 0.02658 Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.63D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25842 0.00001 0.00005 -0.00001 0.00004 2.25847 R2 1.90805 0.00001 0.00002 -0.00001 0.00001 1.90807 R3 2.25842 0.00001 0.00005 -0.00001 0.00004 2.25847 R4 1.90805 0.00001 0.00002 -0.00001 0.00001 1.90807 R5 2.25842 0.00001 0.00005 -0.00001 0.00004 2.25847 R6 1.90805 0.00001 0.00002 -0.00001 0.00001 1.90807 R7 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 R8 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 R9 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 R10 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 R11 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 R12 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 A1 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A2 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A3 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A4 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A5 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A6 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A7 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A8 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A9 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A10 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A11 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A12 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14446 A13 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A14 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A15 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14446 A16 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A17 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A18 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14446 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000056 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-3.016872D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.1951 -DE/DX = 0.0 ! ! R2 R(2,11) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,8) 1.1951 -DE/DX = 0.0 ! ! R4 R(4,10) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1951 -DE/DX = 0.0 ! ! R6 R(6,12) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,11) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(5,7,10) 121.4358 -DE/DX = 0.0 ! ! A2 A(5,7,12) 121.4358 -DE/DX = 0.0 ! ! A3 A(10,7,12) 117.1284 -DE/DX = 0.0 ! ! A4 A(3,8,10) 121.4358 -DE/DX = 0.0 ! ! A5 A(3,8,11) 121.4358 -DE/DX = 0.0 ! ! A6 A(10,8,11) 117.1284 -DE/DX = 0.0 ! ! A7 A(1,9,11) 121.4358 -DE/DX = 0.0 ! ! A8 A(1,9,12) 121.4358 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1284 -DE/DX = 0.0 ! ! A10 A(4,10,7) 118.5642 -DE/DX = 0.0 ! ! A11 A(4,10,8) 118.5642 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8716 -DE/DX = 0.0 ! ! A13 A(2,11,8) 118.5642 -DE/DX = 0.0 ! ! A14 A(2,11,9) 118.5642 -DE/DX = 0.0 ! ! A15 A(8,11,9) 122.8716 -DE/DX = 0.0 ! ! A16 A(6,12,7) 118.5642 -DE/DX = 0.0 ! ! A17 A(6,12,9) 118.5642 -DE/DX = 0.0 ! ! A18 A(7,12,9) 122.8716 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(12,7,10,4) 180.0 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,12,6) 0.0 -DE/DX = 0.0 ! ! D6 D(5,7,12,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,12,6) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0 -DE/DX = 0.0 ! ! D9 D(3,8,10,4) 0.0 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(11,8,10,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(3,8,11,2) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,11,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,11,2) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.0 -DE/DX = 0.0 ! ! D17 D(1,9,11,2) 0.0 -DE/DX = 0.0 ! ! D18 D(1,9,11,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,2) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.0 -DE/DX = 0.0 ! ! D21 D(1,9,12,6) 0.0 -DE/DX = 0.0 ! ! D22 D(1,9,12,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645942 0.000000 2 1 0 -2.095039 1.209571 0.000000 3 1 0 -2.291453 -1.322971 0.000000 4 1 0 0.000000 -2.419142 0.000000 5 1 0 2.291453 -1.322971 0.000000 6 1 0 2.095039 1.209571 0.000000 7 5 0 1.256460 -0.725418 0.000000 8 5 0 -1.256460 -0.725418 0.000000 9 5 0 0.000000 1.450835 0.000000 10 7 0 0.000000 -1.409444 0.000000 11 7 0 -1.220614 0.704722 0.000000 12 7 0 1.220614 0.704722 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540147 0.000000 3 H 4.582906 2.540147 0.000000 4 H 5.065085 4.190078 2.540147 0.000000 5 H 4.582906 5.065085 4.582906 2.540147 0.000000 6 H 2.540147 4.190078 5.065085 4.190078 2.540147 7 B 3.597883 3.869978 3.597883 2.108885 1.195107 8 B 3.597883 2.108885 1.195107 2.108885 3.597883 9 B 1.195107 2.108885 3.597883 3.869978 3.597883 10 N 4.055386 3.353867 2.293084 1.009699 2.293084 11 N 2.293084 1.009699 2.293084 3.353867 4.055386 12 N 2.293084 3.353867 4.055386 3.353867 2.293084 6 7 8 9 10 6 H 0.000000 7 B 2.108885 0.000000 8 B 3.869978 2.512920 0.000000 9 B 2.108885 2.512920 2.512920 0.000000 10 N 3.353867 1.430589 1.430589 2.860279 0.000000 11 N 3.353867 2.860279 1.430589 1.430589 2.441228 12 N 1.009699 1.430589 2.860279 1.430589 2.441228 11 12 11 N 0.000000 12 N 2.441228 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.645942 0.000000 2 1 0 -2.095039 -1.209571 0.000000 3 1 0 -2.291453 1.322971 0.000000 4 1 0 0.000000 2.419142 0.000000 5 1 0 2.291453 1.322971 0.000000 6 1 0 2.095039 -1.209571 0.000000 7 5 0 1.256460 0.725418 0.000000 8 5 0 -1.256460 0.725418 0.000000 9 5 0 0.000000 -1.450835 0.000000 10 7 0 0.000000 1.409444 0.000000 11 7 0 -1.220614 -0.704722 0.000000 12 7 0 1.220614 -0.704722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688829 5.2688829 2.6344415 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?B) (?C) (?D) (?D) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?A) (?A) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43403 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31992 -0.31992 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45504 0.45504 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55308 0.55308 0.63682 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88029 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07217 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12897 1.20963 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30853 1.30853 1.31025 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49849 1.66277 1.74479 1.74479 Alpha virt. eigenvalues -- 1.80268 1.80268 1.84801 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32506 2.33075 2.33075 2.34720 Alpha virt. eigenvalues -- 2.34720 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47257 2.49612 2.49612 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73530 2.90046 2.90046 Alpha virt. eigenvalues -- 2.90131 3.11331 3.14806 3.14806 3.15227 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56575 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02042 4.16627 4.16627 4.31312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779617 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455262 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779617 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455262 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779617 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455262 7 B 0.002908 0.000833 0.002908 -0.030046 0.383122 -0.030046 8 B 0.002908 -0.030046 0.383122 -0.030046 0.002908 0.000833 9 B 0.383122 -0.030046 0.002908 0.000833 0.002908 -0.030046 10 N -0.000062 0.002242 -0.037327 0.356212 -0.037327 0.002242 11 N -0.037327 0.356212 -0.037327 0.002242 -0.000062 0.002242 12 N -0.037327 0.002242 -0.000062 0.002242 -0.037327 0.356212 7 8 9 10 11 12 1 H 0.002908 0.002908 0.383122 -0.000062 -0.037327 -0.037327 2 H 0.000833 -0.030046 -0.030046 0.002242 0.356212 0.002242 3 H 0.002908 0.383122 0.002908 -0.037327 -0.037327 -0.000062 4 H -0.030046 -0.030046 0.000833 0.356212 0.002242 0.002242 5 H 0.383122 0.002908 0.002908 -0.037327 -0.000062 -0.037327 6 H -0.030046 0.000833 -0.030046 0.002242 0.002242 0.356212 7 B 3.477722 -0.009025 -0.009025 0.460196 -0.017049 0.460196 8 B -0.009025 3.477722 -0.009025 0.460196 0.460196 -0.017049 9 B -0.009025 -0.009025 3.477722 -0.017049 0.460196 0.460196 10 N 0.460196 0.460196 -0.017049 6.334877 -0.026628 -0.026628 11 N -0.017049 0.460196 0.460196 -0.026628 6.334877 -0.026628 12 N 0.460196 -0.017049 0.460196 -0.026628 -0.026628 6.334877 Mulliken charges: 1 1 H -0.086761 2 H 0.250399 3 H -0.086761 4 H 0.250399 5 H -0.086761 6 H 0.250399 7 B 0.307305 8 B 0.307305 9 B 0.307305 10 N -0.470943 11 N -0.470943 12 N -0.470943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220544 8 B 0.220544 9 B 0.220544 10 N -0.220544 11 N -0.220544 12 N -0.220544 Electronic spatial extent (au): = 476.2365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2455 YY= -33.2455 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1920 ZZ= -2.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3965 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3965 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8709 YYYY= -303.8709 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7535 YYZZ= -61.7535 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977509023471D+02 E-N=-9.595040987392D+02 KE= 2.403803077593D+02 Symmetry A1 KE= 1.512551844594D+02 Symmetry A2 KE= 2.950926096488D+00 Symmetry B1 KE= 8.093704227900D+01 Symmetry B2 KE= 5.237154924396D+00 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|AM7412|09 -Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9||borazine optimisation||0,1|H,-0.0000000065 ,2.6459421724,0.|H,-2.095038803,1.20957121,0.|H,-2.291453135,-1.322971 0918,0.|H,0.000000006,-2.4191424303,0.|H,2.2914531415,-1.3229710806,0. |H,2.0950387971,1.2095712203,0.|B,1.2564601382,-0.7254175949,0.|B,-1.2 564601346,-0.7254176011,0.|B,-0.0000000036,1.4508351959,0.|N,0.0000000 035,-1.4094435643,0.|N,-1.2206139336,0.7047217792,0.|N,1.2206139302,0. 7047217852,0.||Version=EM64W-G09RevD.01|HF=-242.6845992|RMSD=8.791e-01 1|RMSF=9.893e-006|Dipole=0.,0.,0.|Quadrupole=0.8861862,0.8861862,-1.77 23723,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 20:42:44 2015.