Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3532. 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=H:\3rdyearlab\mini project\borazine\borazine optimisation (constrained)_ali x.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; ----------------------------------- borazine optimisation (constrained) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.4946 0. H -2.16038 1.2473 0. H -2.16038 -1.2473 0. H 0. -2.4946 0. H 2.16038 -1.2473 0. H 2.16038 1.2473 0. N 1.20811 -0.6975 0. N -1.20811 -0.6975 0. N 0. 1.395 0. B 1.20811 0.6975 0. B 0. -1.39501 0. B -1.20811 0.6975 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(2,12) 1.0996 estimate D2E/DX2 ! ! R3 R(3,8) 1.0996 estimate D2E/DX2 ! ! R4 R(4,11) 1.0996 estimate D2E/DX2 ! ! R5 R(5,7) 1.0996 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.395 estimate D2E/DX2 ! ! R8 R(7,11) 1.395 estimate D2E/DX2 ! ! R9 R(8,11) 1.395 estimate D2E/DX2 ! ! R10 R(8,12) 1.395 estimate D2E/DX2 ! ! R11 R(9,10) 1.395 estimate D2E/DX2 ! ! R12 R(9,12) 1.395 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.9999 estimate D2E/DX2 ! ! A2 A(5,7,11) 119.9999 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0001 estimate D2E/DX2 ! ! A4 A(3,8,11) 119.9999 estimate D2E/DX2 ! ! A5 A(3,8,12) 119.9999 estimate D2E/DX2 ! ! A6 A(11,8,12) 120.0001 estimate D2E/DX2 ! ! A7 A(1,9,10) 119.9999 estimate D2E/DX2 ! ! A8 A(1,9,12) 119.9999 estimate D2E/DX2 ! ! A9 A(10,9,12) 120.0001 estimate D2E/DX2 ! ! A10 A(6,10,7) 120.0001 estimate D2E/DX2 ! ! A11 A(6,10,9) 120.0001 estimate D2E/DX2 ! ! A12 A(7,10,9) 119.9999 estimate D2E/DX2 ! ! A13 A(4,11,7) 120.0001 estimate D2E/DX2 ! ! A14 A(4,11,8) 120.0001 estimate D2E/DX2 ! ! A15 A(7,11,8) 119.9999 estimate D2E/DX2 ! ! A16 A(2,12,8) 120.0001 estimate D2E/DX2 ! ! A17 A(2,12,9) 120.0001 estimate D2E/DX2 ! ! A18 A(8,12,9) 119.9999 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0 estimate D2E/DX2 ! ! D2 D(5,7,10,9) 180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,6) 180.0 estimate D2E/DX2 ! ! D4 D(11,7,10,9) 0.0 estimate D2E/DX2 ! ! D5 D(5,7,11,4) 0.0 estimate D2E/DX2 ! ! D6 D(5,7,11,8) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,4) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,8) 0.0 estimate D2E/DX2 ! ! D9 D(3,8,11,4) 0.0 estimate D2E/DX2 ! ! D10 D(3,8,11,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,11,4) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,11,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,8,12,2) 0.0 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(11,8,12,2) 180.0 estimate D2E/DX2 ! ! D16 D(11,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(1,9,10,6) 0.0 estimate D2E/DX2 ! ! D18 D(1,9,10,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,10,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,10,7) 0.0 estimate D2E/DX2 ! ! D21 D(1,9,12,2) 0.0 estimate D2E/DX2 ! ! D22 D(1,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(10,9,12,2) 180.0 estimate D2E/DX2 ! ! D24 D(10,9,12,8) 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 2.494596 0.000000 2 1 0 -2.160385 1.247299 0.000000 3 1 0 -2.160383 -1.247298 0.000000 4 1 0 0.000000 -2.494598 0.000000 5 1 0 2.160383 -1.247298 0.000000 6 1 0 2.160385 1.247299 0.000000 7 7 0 1.208109 -0.697502 0.000000 8 7 0 -1.208109 -0.697502 0.000000 9 7 0 0.000000 1.395004 0.000000 10 5 0 1.208110 0.697503 0.000000 11 5 0 0.000000 -1.395005 0.000000 12 5 0 -1.208110 0.697503 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494597 0.000000 3 H 4.320767 2.494597 0.000000 4 H 4.989193 4.320770 2.494597 0.000000 5 H 4.320767 4.989193 4.320767 2.494597 0.000000 6 H 2.494597 4.320770 4.989193 4.320770 2.494597 7 N 3.413065 3.889601 3.413065 2.165428 1.099592 8 N 3.413065 2.165428 1.099592 2.165428 3.413065 9 N 1.099592 2.165428 3.413065 3.889601 3.413065 10 B 2.165427 3.413068 3.889601 3.413068 2.165427 11 B 3.889601 3.413068 2.165427 1.099592 2.165427 12 B 2.165427 1.099592 2.165427 3.413068 3.889601 6 7 8 9 10 6 H 0.000000 7 N 2.165428 0.000000 8 N 3.889601 2.416217 0.000000 9 N 2.165428 2.416217 2.416217 0.000000 10 B 1.099592 1.395004 2.790009 1.395004 0.000000 11 B 3.413068 1.395004 1.395004 2.790009 2.416220 12 B 3.413068 2.790009 1.395004 1.395004 2.416220 11 12 11 B 0.000000 12 B 2.416220 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 -2.160383 -1.247298 0.000000 2 1 0 0.000000 -2.494597 0.000000 3 1 0 2.160383 -1.247298 0.000000 4 1 0 2.160385 1.247299 0.000000 5 1 0 0.000000 2.494596 0.000000 6 1 0 -2.160385 1.247299 0.000000 7 7 0 0.000000 1.395004 0.000000 8 7 0 1.208109 -0.697502 0.000000 9 7 0 -1.208109 -0.697502 0.000000 10 5 0 -1.208110 0.697503 0.000000 11 5 0 1.208110 0.697503 0.000000 12 5 0 0.000000 -1.395005 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035607 5.5035607 2.7517804 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 201.5031470284 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=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. 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-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) = -242.643811515 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -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 -- -14.31516 -14.31516 -14.31516 -6.72238 -6.72237 Alpha occ. eigenvalues -- -6.72237 -0.89038 -0.82752 -0.82752 -0.53977 Alpha occ. eigenvalues -- -0.52465 -0.52465 -0.43622 -0.43199 -0.43199 Alpha occ. eigenvalues -- -0.38973 -0.36795 -0.31462 -0.31462 -0.27701 Alpha occ. eigenvalues -- -0.27701 Alpha virt. eigenvalues -- 0.03662 0.03662 0.05604 0.09775 0.09775 Alpha virt. eigenvalues -- 0.13944 0.18930 0.21996 0.21996 0.25081 Alpha virt. eigenvalues -- 0.29747 0.29747 0.31255 0.36647 0.36647 Alpha virt. eigenvalues -- 0.42460 0.42460 0.43001 0.47721 0.48276 Alpha virt. eigenvalues -- 0.48276 0.58171 0.58171 0.68626 0.71747 Alpha virt. eigenvalues -- 0.78017 0.78017 0.79157 0.79157 0.80883 Alpha virt. eigenvalues -- 0.80883 0.82752 0.89475 0.92633 0.92927 Alpha virt. eigenvalues -- 0.92927 1.02328 1.09157 1.09157 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22403 1.23335 1.23335 1.29134 Alpha virt. eigenvalues -- 1.29134 1.30205 1.31430 1.31430 1.45587 Alpha virt. eigenvalues -- 1.45587 1.51669 1.69800 1.78311 1.78311 Alpha virt. eigenvalues -- 1.88310 1.88310 1.88339 1.88339 1.94705 Alpha virt. eigenvalues -- 1.94942 1.94942 2.01142 2.18262 2.18262 Alpha virt. eigenvalues -- 2.28927 2.28927 2.29466 2.34597 2.38513 Alpha virt. eigenvalues -- 2.38513 2.38860 2.40602 2.40602 2.49021 Alpha virt. eigenvalues -- 2.54059 2.54059 2.54244 2.55878 2.55878 Alpha virt. eigenvalues -- 2.72634 2.77351 2.77351 2.91703 2.93581 Alpha virt. eigenvalues -- 2.93581 3.16916 3.16916 3.17986 3.21044 Alpha virt. eigenvalues -- 3.50240 3.50240 3.61413 3.61413 3.64339 Alpha virt. eigenvalues -- 4.11391 4.19291 4.19291 4.26980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470677 -0.005333 -0.000093 0.000014 -0.000093 -0.005333 2 H -0.005333 0.798129 -0.005333 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005333 0.470677 -0.005333 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005333 0.798129 -0.005333 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005333 0.470677 -0.005333 6 H -0.005333 -0.000221 0.000014 -0.000221 -0.005333 0.798129 7 N 0.002079 -0.000056 0.002079 -0.045357 0.342411 -0.045357 8 N 0.002079 -0.045357 0.342411 -0.045357 0.002079 -0.000056 9 N 0.342411 -0.045357 0.002079 -0.000056 0.002079 -0.045357 10 B -0.029167 0.004380 0.001016 0.004380 -0.029167 0.380278 11 B 0.001016 0.004380 -0.029167 0.380278 -0.029167 0.004380 12 B -0.029167 0.380278 -0.029167 0.004380 0.001016 0.004380 7 8 9 10 11 12 1 H 0.002079 0.002079 0.342411 -0.029167 0.001016 -0.029167 2 H -0.000056 -0.045357 -0.045357 0.004380 0.004380 0.380278 3 H 0.002079 0.342411 0.002079 0.001016 -0.029167 -0.029167 4 H -0.045357 -0.045357 -0.000056 0.004380 0.380278 0.004380 5 H 0.342411 0.002079 0.002079 -0.029167 -0.029167 0.001016 6 H -0.045357 -0.000056 -0.045357 0.380278 0.004380 0.004380 7 N 6.286882 -0.020940 -0.020940 0.479238 0.479238 -0.022882 8 N -0.020940 6.286882 -0.020940 -0.022882 0.479238 0.479238 9 N -0.020940 -0.020940 6.286882 0.479238 -0.022882 0.479238 10 B 0.479238 -0.022882 0.479238 3.484341 -0.011219 -0.011219 11 B 0.479238 0.479238 -0.022882 -0.011219 3.484341 -0.011219 12 B -0.022882 0.479238 0.479238 -0.011219 -0.011219 3.484341 Mulliken charges: 1 1 H 0.250911 2 H -0.085302 3 H 0.250911 4 H -0.085302 5 H 0.250911 6 H -0.085302 7 N -0.436393 8 N -0.436393 9 N -0.436393 10 B 0.270784 11 B 0.270784 12 B 0.270784 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185483 8 N -0.185483 9 N -0.185483 10 B 0.185483 11 B 0.185483 12 B 0.185483 Electronic spatial extent (au): = 458.6788 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= -32.3457 YY= -32.3457 ZZ= -36.4052 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3532 YY= 1.3532 ZZ= -2.7063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 15.9102 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.9102 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5823 YYYY= -278.5823 ZZZZ= -35.7162 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8608 XXZZ= -58.7323 YYZZ= -58.7323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015031470284D+02 E-N=-9.674954474491D+02 KE= 2.408032760066D+02 Symmetry A1 KE= 1.514416879653D+02 Symmetry A2 KE= 2.965079102180D+00 Symmetry B1 KE= 8.114715858024D+01 Symmetry B2 KE= 5.249350358942D+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 -0.062153493 0.000000000 2 1 -0.050852158 0.029359507 0.000000000 3 1 0.053826504 0.031076747 0.000000000 4 1 0.000000000 -0.058719015 0.000000000 5 1 -0.053826504 0.031076747 0.000000000 6 1 0.050852158 0.029359507 0.000000000 7 7 0.061216313 -0.035343255 0.000000000 8 7 -0.061216313 -0.035343255 0.000000000 9 7 0.000000000 0.070686509 0.000000000 10 5 -0.003960342 -0.002286505 0.000000000 11 5 0.000000000 0.004573009 0.000000000 12 5 0.003960342 -0.002286505 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070686509 RMS 0.032052658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062153493 RMS 0.023186366 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 0.33727 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.33727 0.42117 Eigenvalues --- 0.42117 0.46459 0.46459 0.46459 0.46459 RFO step: Lambda=-6.91704364D-02 EMin= 2.28716384D-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)= 0.04846999 RMS(Int)= 0.00021391 Iteration 2 RMS(Cart)= 0.00021819 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.30D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R2 2.07793 0.05872 0.00000 0.10578 0.10578 2.18371 R3 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R4 2.07793 0.05872 0.00000 0.10578 0.10578 2.18371 R5 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R6 2.07793 0.05872 0.00000 0.10578 0.10578 2.18371 R7 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 R8 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 R9 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 R10 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 R11 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 R12 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 A1 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A2 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A3 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A4 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A5 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A6 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A7 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A8 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A9 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A10 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A11 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A12 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06510 A13 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A14 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A15 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06510 A16 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A17 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A18 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06510 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 0.062153 0.000450 NO RMS Force 0.023186 0.000300 NO Maximum Displacement 0.171148 0.001800 NO RMS Displacement 0.048543 0.001200 NO Predicted change in Energy=-3.521798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.445951 0.000000 2 1 0 -2.238819 1.292583 0.000000 3 1 0 -2.118256 -1.222975 0.000000 4 1 0 0.000000 -2.585165 0.000000 5 1 0 2.118256 -1.222975 0.000000 6 1 0 2.238819 1.292583 0.000000 7 7 0 1.217295 -0.702806 0.000000 8 7 0 -1.217295 -0.702806 0.000000 9 7 0 0.000000 1.405612 0.000000 10 5 0 1.238065 0.714797 0.000000 11 5 0 0.000000 -1.429594 0.000000 12 5 0 -1.238065 0.714797 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518446 0.000000 3 H 4.236511 2.518446 0.000000 4 H 5.031116 4.477638 2.518446 0.000000 5 H 4.236511 5.031116 4.236511 2.518446 0.000000 6 H 2.518446 4.477638 5.031116 4.477638 2.518446 7 N 3.375867 3.990777 3.375867 2.241670 1.040339 8 N 3.375867 2.241670 1.040339 2.241670 3.375867 9 N 1.040339 2.241670 3.375867 3.990777 3.375867 10 B 2.128309 3.524565 3.875545 3.524565 2.128309 11 B 3.875545 3.524565 2.128309 1.155571 2.128309 12 B 2.128309 1.155571 2.128309 3.524565 3.875545 6 7 8 9 10 6 H 0.000000 7 N 2.241670 0.000000 8 N 3.990777 2.434591 0.000000 9 N 2.241670 2.434591 2.434591 0.000000 10 B 1.155571 1.417755 2.835206 1.417755 0.000000 11 B 3.524565 1.417755 1.417755 2.835206 2.476130 12 B 3.524565 2.835206 1.417755 1.417755 2.476130 11 12 11 B 0.000000 12 B 2.476130 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 -2.118256 -1.222975 0.000000 2 1 0 0.000000 -2.585165 0.000000 3 1 0 2.118256 -1.222975 0.000000 4 1 0 2.238819 1.292583 0.000000 5 1 0 0.000000 2.445951 0.000000 6 1 0 -2.238819 1.292583 0.000000 7 7 0 0.000000 1.405612 0.000000 8 7 0 1.217295 -0.702806 0.000000 9 7 0 -1.217295 -0.702806 0.000000 10 5 0 -1.238065 0.714797 0.000000 11 5 0 1.238065 0.714797 0.000000 12 5 0 0.000000 -1.429594 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537465 5.3537465 2.6768733 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 199.1109619762 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: "H:\3rdyearlab\mini project\borazine\borazine optimisation (constrained)_alix.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=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 symmetry-blocked form, NReq=33472998. 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) = -242.678815812 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -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 -0.025490842 0.000000000 2 1 -0.018290916 0.010560265 0.000000000 3 1 0.022075716 0.012745421 0.000000000 4 1 0.000000000 -0.021120530 0.000000000 5 1 -0.022075716 0.012745421 0.000000000 6 1 0.018290916 0.010560265 0.000000000 7 7 0.023335626 -0.013472830 0.000000000 8 7 -0.023335626 -0.013472830 0.000000000 9 7 0.000000000 0.026945660 0.000000000 10 5 -0.001281436 -0.000739837 0.000000000 11 5 0.000000000 0.001479675 0.000000000 12 5 0.001281436 -0.000739837 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026945660 RMS 0.012329226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025490842 RMS 0.008767641 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 0.32687 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.34818 0.42230 Eigenvalues --- 0.42230 0.46459 0.46459 0.46459 0.46939 RFO step: Lambda=-1.64301670D-04 EMin= 2.28716384D-02 Quartic linear search produced a step of 0.59667. Iteration 1 RMS(Cart)= 0.02878484 RMS(Int)= 0.00007156 Iteration 2 RMS(Cart)= 0.00007769 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.65D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96596 -0.02549 -0.06681 -0.00934 -0.07615 1.88980 R2 2.18371 0.02112 0.06312 -0.00519 0.05793 2.24164 R3 1.96596 -0.02549 -0.06681 -0.00934 -0.07615 1.88980 R4 2.18371 0.02112 0.06312 -0.00519 0.05793 2.24164 R5 1.96596 -0.02549 -0.06681 -0.00934 -0.07615 1.88980 R6 2.18371 0.02112 0.06312 -0.00519 0.05793 2.24164 R7 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 R8 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 R9 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 R10 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 R11 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 R12 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 A1 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A2 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A3 2.12370 0.00455 0.01748 0.00105 0.01853 2.14223 A4 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A5 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A6 2.12370 0.00455 0.01748 0.00105 0.01853 2.14223 A7 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A8 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A9 2.12370 0.00455 0.01748 0.00105 0.01853 2.14223 A10 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A11 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A12 2.06510 -0.00455 -0.01748 -0.00105 -0.01853 2.04656 A13 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A14 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A15 2.06510 -0.00455 -0.01748 -0.00105 -0.01853 2.04656 A16 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A17 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A18 2.06510 -0.00455 -0.01748 -0.00105 -0.01853 2.04656 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 0.025491 0.000450 NO RMS Force 0.008768 0.000300 NO Maximum Displacement 0.093634 0.001800 NO RMS Displacement 0.028812 0.001200 NO Predicted change in Energy=-5.948114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.409065 0.000000 2 1 0 -2.281729 1.317357 0.000000 3 1 0 -2.086311 -1.204532 0.000000 4 1 0 0.000000 -2.634714 0.000000 5 1 0 2.086311 -1.204532 0.000000 6 1 0 2.281729 1.317357 0.000000 7 7 0 1.220250 -0.704512 0.000000 8 7 0 -1.220250 -0.704512 0.000000 9 7 0 0.000000 1.409023 0.000000 10 5 0 1.254427 0.724244 0.000000 11 5 0 0.000000 -1.448488 0.000000 12 5 0 -1.254427 0.724244 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529449 0.000000 3 H 4.172622 2.529449 0.000000 4 H 5.043779 4.563459 2.529449 0.000000 5 H 4.172622 5.043779 4.172622 2.529449 0.000000 6 H 2.529449 4.563459 5.043779 4.563459 2.529449 7 N 3.344154 4.043737 3.344154 2.283570 1.000042 8 N 3.344154 2.283570 1.000042 2.283570 3.344154 9 N 1.000042 2.283570 3.344154 4.043737 3.344154 10 B 2.100526 3.585553 3.857553 3.585553 2.100526 11 B 3.857553 3.585553 2.100526 1.186226 2.100526 12 B 2.100526 1.186226 2.100526 3.585553 3.857553 6 7 8 9 10 6 H 0.000000 7 N 2.283570 0.000000 8 N 4.043737 2.440500 0.000000 9 N 2.283570 2.440500 2.440500 0.000000 10 B 1.186226 1.429164 2.857511 1.429164 0.000000 11 B 3.585553 1.429164 1.429164 2.857511 2.508855 12 B 3.585553 2.857511 1.429164 1.429164 2.508855 11 12 11 B 0.000000 12 B 2.508855 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 -2.086311 -1.204532 0.000000 2 1 0 0.000000 -2.634714 0.000000 3 1 0 2.086311 -1.204532 0.000000 4 1 0 2.281729 1.317357 0.000000 5 1 0 0.000000 2.409065 0.000000 6 1 0 -2.281729 1.317357 0.000000 7 7 0 0.000000 1.409023 0.000000 8 7 0 1.220250 -0.704512 0.000000 9 7 0 -1.220250 -0.704512 0.000000 10 5 0 -1.254427 0.724244 0.000000 11 5 0 1.254427 0.724244 0.000000 12 5 0 0.000000 -1.448488 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854397 5.2854397 2.6427199 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 198.1671743026 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: "H:\3rdyearlab\mini project\borazine\borazine optimisation (constrained)_alix.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=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 symmetry-blocked form, NReq=33472998. 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) = -242.684221779 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -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 0.008833063 0.000000000 2 1 -0.003746091 0.002162807 0.000000000 3 1 -0.007649657 -0.004416531 0.000000000 4 1 0.000000000 -0.004325613 0.000000000 5 1 0.007649657 -0.004416531 0.000000000 6 1 0.003746091 0.002162807 0.000000000 7 7 -0.007101855 0.004100258 0.000000000 8 7 0.007101855 0.004100258 0.000000000 9 7 0.000000000 -0.008200516 0.000000000 10 5 -0.002219135 -0.001281218 0.000000000 11 5 0.000000000 0.002562436 0.000000000 12 5 0.002219135 -0.001281218 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008833063 RMS 0.003769930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008833063 RMS 0.002355312 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= -5.41D-03 DEPred=-5.95D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4782D-01 Trust test= 9.09D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-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 --- 0.21826 0.22000 0.22000 0.29900 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42285 0.42285 Eigenvalues --- 0.43416 0.46105 0.46459 0.46459 0.46459 RFO step: Lambda=-6.81981288D-04 EMin= 2.28716384D-02 Quartic linear search produced a step of -0.07958. Iteration 1 RMS(Cart)= 0.00722120 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.86D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88980 0.00883 0.00606 0.01409 0.02015 1.90996 R2 2.24164 0.00433 -0.00461 0.01990 0.01529 2.25693 R3 1.88980 0.00883 0.00606 0.01409 0.02015 1.90996 R4 2.24164 0.00433 -0.00461 0.01990 0.01529 2.25693 R5 1.88980 0.00883 0.00606 0.01409 0.02015 1.90996 R6 2.24164 0.00433 -0.00461 0.01990 0.01529 2.25693 R7 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 R8 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 R9 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 R10 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 R11 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 R12 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 A1 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A2 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A3 2.14223 0.00027 -0.00147 0.00377 0.00229 2.14452 A4 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A5 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A6 2.14223 0.00027 -0.00147 0.00377 0.00229 2.14452 A7 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A8 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A9 2.14223 0.00027 -0.00147 0.00377 0.00229 2.14452 A10 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A11 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A12 2.04656 -0.00027 0.00147 -0.00377 -0.00229 2.04427 A13 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A14 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A15 2.04656 -0.00027 0.00147 -0.00377 -0.00229 2.04427 A16 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A17 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A18 2.04656 -0.00027 0.00147 -0.00377 -0.00229 2.04427 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 0.008833 0.000450 NO RMS Force 0.002355 0.000300 NO Maximum Displacement 0.021873 0.001800 NO RMS Displacement 0.007221 0.001200 NO Predicted change in Energy=-3.837182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.420640 0.000000 2 1 0 -2.291209 1.322830 0.000000 3 1 0 -2.096335 -1.210320 0.000000 4 1 0 0.000000 -2.645661 0.000000 5 1 0 2.096335 -1.210320 0.000000 6 1 0 2.291209 1.322830 0.000000 7 7 0 1.221038 -0.704967 0.000000 8 7 0 -1.221038 -0.704967 0.000000 9 7 0 0.000000 1.409933 0.000000 10 5 0 1.256901 0.725672 0.000000 11 5 0 0.000000 -1.451344 0.000000 12 5 0 -1.256901 0.725672 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540635 0.000000 3 H 4.192671 2.540635 0.000000 4 H 5.066300 4.582419 2.540635 0.000000 5 H 4.192671 5.066300 4.192671 2.540635 0.000000 6 H 2.540635 4.582419 5.066300 4.582419 2.540635 7 N 3.355644 4.055594 3.355644 2.292864 1.010706 8 N 3.355644 2.292864 1.010706 2.292864 3.355644 9 N 1.010706 2.292864 3.355644 4.055594 3.355644 10 B 2.110146 3.598011 3.871984 3.598011 2.110146 11 B 3.871984 3.598011 2.110146 1.194317 2.110146 12 B 2.110146 1.194317 2.110146 3.598011 3.871984 6 7 8 9 10 6 H 0.000000 7 N 2.292864 0.000000 8 N 4.055594 2.442076 0.000000 9 N 2.292864 2.442076 2.442076 0.000000 10 B 1.194317 1.431088 2.861277 1.431088 0.000000 11 B 3.598011 1.431088 1.431088 2.861277 2.513802 12 B 3.598011 2.861277 1.431088 1.431088 2.513802 11 12 11 B 0.000000 12 B 2.513802 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 -2.096335 -1.210320 0.000000 2 1 0 0.000000 -2.645661 0.000000 3 1 0 2.096335 -1.210320 0.000000 4 1 0 2.291209 1.322830 0.000000 5 1 0 0.000000 2.420640 0.000000 6 1 0 -2.291209 1.322830 0.000000 7 7 0 0.000000 1.409933 0.000000 8 7 0 1.221038 -0.704967 0.000000 9 7 0 -1.221038 -0.704967 0.000000 10 5 0 -1.256901 0.725672 0.000000 11 5 0 1.256901 0.725672 0.000000 12 5 0 0.000000 -1.451344 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654751 5.2654751 2.6327375 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 197.6848860183 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: "H:\3rdyearlab\mini project\borazine\borazine optimisation (constrained)_alix.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=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 symmetry-blocked form, NReq=33472998. 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) = -242.684577377 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -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 -0.000895512 0.000000000 2 1 -0.000321435 0.000185581 0.000000000 3 1 0.000775536 0.000447756 0.000000000 4 1 0.000000000 -0.000371161 0.000000000 5 1 -0.000775536 0.000447756 0.000000000 6 1 0.000321435 0.000185581 0.000000000 7 7 0.000398958 -0.000230339 0.000000000 8 7 -0.000398958 -0.000230339 0.000000000 9 7 0.000000000 0.000460677 0.000000000 10 5 -0.000625655 -0.000361222 0.000000000 11 5 0.000000000 0.000722445 0.000000000 12 5 0.000625655 -0.000361222 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895512 RMS 0.000373480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895512 RMS 0.000263561 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= -3.56D-04 DEPred=-3.84D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.2132D-01 1.3571D-01 Trust test= 9.27D-01 RLast= 4.52D-02 DXMaxT set to 5.48D-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 --- 0.21590 0.22000 0.22000 0.27732 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42294 0.42294 Eigenvalues --- 0.46327 0.46459 0.46459 0.46459 0.49208 RFO step: Lambda=-5.51162690D-06 EMin= 2.28716384D-02 Quartic linear search produced a step of -0.05726. Iteration 1 RMS(Cart)= 0.00069527 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.05D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90996 -0.00090 -0.00115 -0.00067 -0.00182 1.90814 R2 2.25693 0.00037 -0.00088 0.00207 0.00120 2.25813 R3 1.90996 -0.00090 -0.00115 -0.00067 -0.00182 1.90814 R4 2.25693 0.00037 -0.00088 0.00207 0.00120 2.25813 R5 1.90996 -0.00090 -0.00115 -0.00067 -0.00182 1.90814 R6 2.25693 0.00037 -0.00088 0.00207 0.00120 2.25813 R7 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R8 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R9 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R10 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R11 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R12 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 A1 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A2 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A3 2.14452 0.00003 -0.00013 0.00023 0.00010 2.14462 A4 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A5 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A6 2.14452 0.00003 -0.00013 0.00023 0.00010 2.14462 A7 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A8 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A9 2.14452 0.00003 -0.00013 0.00023 0.00010 2.14462 A10 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A11 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A12 2.04427 -0.00003 0.00013 -0.00023 -0.00010 2.04417 A13 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A14 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A15 2.04427 -0.00003 0.00013 -0.00023 -0.00010 2.04417 A16 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A17 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A18 2.04427 -0.00003 0.00013 -0.00023 -0.00010 2.04417 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 0.000896 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.002684 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.037947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419219 0.000000 2 1 0 -2.291421 1.322953 0.000000 3 1 0 -2.095105 -1.209610 0.000000 4 1 0 0.000000 -2.645905 0.000000 5 1 0 2.095105 -1.209610 0.000000 6 1 0 2.291421 1.322953 0.000000 7 7 0 1.220642 -0.704738 0.000000 8 7 0 -1.220642 -0.704738 0.000000 9 7 0 0.000000 1.409476 0.000000 10 5 0 1.256565 0.725478 0.000000 11 5 0 0.000000 -1.450956 0.000000 12 5 0 -1.256565 0.725478 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.190211 2.540160 0.000000 4 H 5.065125 4.582842 2.540160 0.000000 5 H 4.190211 5.065125 4.190211 2.540160 0.000000 6 H 2.540160 4.582842 5.065125 4.582842 2.540160 7 N 3.353964 4.055381 3.353964 2.293054 1.009744 8 N 3.353964 2.293054 1.009744 2.293054 3.353964 9 N 1.009744 2.293054 3.353964 4.055381 3.353964 10 B 2.108961 3.597941 3.870175 3.597941 2.108961 11 B 3.870175 3.597941 2.108961 1.194949 2.108961 12 B 2.108961 1.194949 2.108961 3.597941 3.870175 6 7 8 9 10 6 H 0.000000 7 N 2.293054 0.000000 8 N 4.055381 2.441284 0.000000 9 N 2.293054 2.441284 2.441284 0.000000 10 B 1.194949 1.430667 2.860432 1.430667 0.000000 11 B 3.597941 1.430667 1.430667 2.860432 2.513129 12 B 3.597941 2.860432 1.430667 1.430667 2.513129 11 12 11 B 0.000000 12 B 2.513129 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 -2.095105 -1.209610 0.000000 2 1 0 0.000000 -2.645905 0.000000 3 1 0 2.095105 -1.209610 0.000000 4 1 0 2.291421 1.322953 0.000000 5 1 0 0.000000 2.419219 0.000000 6 1 0 -2.291421 1.322953 0.000000 7 7 0 0.000000 1.409476 0.000000 8 7 0 1.220642 -0.704738 0.000000 9 7 0 -1.220642 -0.704738 0.000000 10 5 0 -1.256565 0.725478 0.000000 11 5 0 1.256565 0.725478 0.000000 12 5 0 0.000000 -1.450956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684461 5.2684461 2.6342230 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 197.7434386041 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: "H:\3rdyearlab\mini project\borazine\borazine optimisation (constrained)_alix.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-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) = -242.684581837 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -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 -0.000033610 0.000000000 2 1 -0.000073983 0.000042714 0.000000000 3 1 0.000029107 0.000016805 0.000000000 4 1 0.000000000 -0.000085428 0.000000000 5 1 -0.000029107 0.000016805 0.000000000 6 1 0.000073983 0.000042714 0.000000000 7 7 0.000013187 -0.000007613 0.000000000 8 7 -0.000013187 -0.000007613 0.000000000 9 7 0.000000000 0.000015227 0.000000000 10 5 -0.000174883 -0.000100969 0.000000000 11 5 0.000000000 0.000201937 0.000000000 12 5 0.000174883 -0.000100969 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201937 RMS 0.000064186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085428 RMS 0.000032863 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= -4.46D-06 DEPred=-4.04D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-03 DXNew= 9.2132D-01 1.2767D-02 Trust test= 1.10D+00 RLast= 4.26D-03 DXMaxT set to 5.48D-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 --- 0.21785 0.22000 0.22000 0.25880 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42292 0.42292 Eigenvalues --- 0.43440 0.46459 0.46459 0.46459 0.49708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03315069D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10838 -0.10838 Iteration 1 RMS(Cart)= 0.00007480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.67D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R2 2.25813 0.00009 0.00013 0.00020 0.00033 2.25846 R3 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R4 2.25813 0.00009 0.00013 0.00020 0.00033 2.25846 R5 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R6 2.25813 0.00009 0.00013 0.00020 0.00033 2.25846 R7 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R8 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R9 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R10 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R11 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R12 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 A1 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A2 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A3 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 A4 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A5 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A6 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 A7 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A8 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A9 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 A10 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A11 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A12 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A13 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A14 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A15 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A16 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A17 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A18 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 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 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.320702D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,12) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,11) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,7) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(5,7,10) 118.5612 -DE/DX = 0.0 ! ! A2 A(5,7,11) 118.5612 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8776 -DE/DX = 0.0 ! ! A4 A(3,8,11) 118.5612 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5612 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8776 -DE/DX = 0.0 ! ! A7 A(1,9,10) 118.5612 -DE/DX = 0.0 ! ! A8 A(1,9,12) 118.5612 -DE/DX = 0.0 ! ! A9 A(10,9,12) 122.8776 -DE/DX = 0.0 ! ! A10 A(6,10,7) 121.4388 -DE/DX = 0.0 ! ! A11 A(6,10,9) 121.4388 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.1224 -DE/DX = 0.0 ! ! A13 A(4,11,7) 121.4388 -DE/DX = 0.0 ! ! A14 A(4,11,8) 121.4388 -DE/DX = 0.0 ! ! A15 A(7,11,8) 117.1224 -DE/DX = 0.0 ! ! A16 A(2,12,8) 121.4388 -DE/DX = 0.0 ! ! A17 A(2,12,9) 121.4388 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1224 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0 -DE/DX = 0.0 ! ! D2 D(5,7,10,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,11,4) 0.0 -DE/DX = 0.0 ! ! D6 D(5,7,11,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,4) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0 -DE/DX = 0.0 ! ! D9 D(3,8,11,4) 0.0 -DE/DX = 0.0 ! ! D10 D(3,8,11,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,11,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.0 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(11,8,12,2) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(1,9,10,6) 0.0 -DE/DX = 0.0 ! ! D18 D(1,9,10,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,10,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) 0.0 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) 0.0 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,9,12,2) 180.0 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 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 2.419219 0.000000 2 1 0 -2.291421 1.322953 0.000000 3 1 0 -2.095105 -1.209610 0.000000 4 1 0 0.000000 -2.645905 0.000000 5 1 0 2.095105 -1.209610 0.000000 6 1 0 2.291421 1.322953 0.000000 7 7 0 1.220642 -0.704738 0.000000 8 7 0 -1.220642 -0.704738 0.000000 9 7 0 0.000000 1.409476 0.000000 10 5 0 1.256565 0.725478 0.000000 11 5 0 0.000000 -1.450956 0.000000 12 5 0 -1.256565 0.725478 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.190211 2.540160 0.000000 4 H 5.065125 4.582842 2.540160 0.000000 5 H 4.190211 5.065125 4.190211 2.540160 0.000000 6 H 2.540160 4.582842 5.065125 4.582842 2.540160 7 N 3.353964 4.055381 3.353964 2.293054 1.009744 8 N 3.353964 2.293054 1.009744 2.293054 3.353964 9 N 1.009744 2.293054 3.353964 4.055381 3.353964 10 B 2.108961 3.597941 3.870175 3.597941 2.108961 11 B 3.870175 3.597941 2.108961 1.194949 2.108961 12 B 2.108961 1.194949 2.108961 3.597941 3.870175 6 7 8 9 10 6 H 0.000000 7 N 2.293054 0.000000 8 N 4.055381 2.441284 0.000000 9 N 2.293054 2.441284 2.441284 0.000000 10 B 1.194949 1.430667 2.860432 1.430667 0.000000 11 B 3.597941 1.430667 1.430667 2.860432 2.513129 12 B 3.597941 2.860432 1.430667 1.430667 2.513129 11 12 11 B 0.000000 12 B 2.513129 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 -2.095105 -1.209610 0.000000 2 1 0 0.000000 -2.645905 0.000000 3 1 0 2.095105 -1.209610 0.000000 4 1 0 2.291421 1.322953 0.000000 5 1 0 0.000000 2.419219 0.000000 6 1 0 -2.291421 1.322953 0.000000 7 7 0 0.000000 1.409476 0.000000 8 7 0 1.220642 -0.704738 0.000000 9 7 0 -1.220642 -0.704738 0.000000 10 5 0 -1.256565 0.725478 0.000000 11 5 0 1.256565 0.725478 0.000000 12 5 0 0.000000 -1.450956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684461 5.2684461 2.6342230 ********************************************************************** 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 -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38648 -0.36130 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55303 0.55303 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11326 3.14819 3.14819 3.15235 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455291 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779579 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455291 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779579 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455291 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779579 7 N 0.002242 -0.000062 0.002242 -0.037326 0.356182 -0.037326 8 N 0.002242 -0.037326 0.356182 -0.037326 0.002242 -0.000062 9 N 0.356182 -0.037326 0.002242 -0.000062 0.002242 -0.037326 10 B -0.030040 0.002907 0.000832 0.002907 -0.030040 0.383119 11 B 0.000832 0.002907 -0.030040 0.383119 -0.030040 0.002907 12 B -0.030040 0.383119 -0.030040 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356182 -0.030040 0.000832 -0.030040 2 H -0.000062 -0.037326 -0.037326 0.002907 0.002907 0.383119 3 H 0.002242 0.356182 0.002242 0.000832 -0.030040 -0.030040 4 H -0.037326 -0.037326 -0.000062 0.002907 0.383119 0.002907 5 H 0.356182 0.002242 0.002242 -0.030040 -0.030040 0.000832 6 H -0.037326 -0.000062 -0.037326 0.383119 0.002907 0.002907 7 N 6.335080 -0.026637 -0.026637 0.460181 0.460181 -0.017042 8 N -0.026637 6.335080 -0.026637 -0.017042 0.460181 0.460181 9 N -0.026637 -0.026637 6.335080 0.460181 -0.017042 0.460181 10 B 0.460181 -0.017042 0.460181 3.477655 -0.009039 -0.009039 11 B 0.460181 0.460181 -0.017042 -0.009039 3.477655 -0.009039 12 B -0.017042 0.460181 0.460181 -0.009039 -0.009039 3.477655 Mulliken charges: 1 1 H 0.250385 2 H -0.086721 3 H 0.250385 4 H -0.086721 5 H 0.250385 6 H -0.086721 7 N -0.471080 8 N -0.471080 9 N -0.471080 10 B 0.307416 11 B 0.307416 12 B 0.307416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220695 8 N -0.220695 9 N -0.220695 10 B 0.220695 11 B 0.220695 12 B 0.220695 Electronic spatial extent (au): = 476.2612 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= -33.2436 YY= -33.2436 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3919 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3919 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8727 YYYY= -303.8727 ZZZZ= -36.6048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2909 XXZZ= -61.7554 YYZZ= -61.7554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977434386041D+02 E-N=-9.594892632614D+02 KE= 2.403796608219D+02 Symmetry A1 KE= 1.512549720142D+02 Symmetry A2 KE= 2.950889431112D+00 Symmetry B1 KE= 8.093662613291D+01 Symmetry B2 KE= 5.237173243642D+00 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|AAC211|13 -Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||borazine optimi sation (constrained)||0,1|H,0.0000000006,2.4192193771,0.|H,-2.29142108 08,1.3229525802,0.|H,-2.0951054368,-1.2096096856,0.|H,-0.0000000006,-2 .6459051543,0.|H,2.0951054362,-1.2096096866,0.|H,2.2914210814,1.322952 5791,0.|N,1.2206418645,-0.7047379078,0.|N,-1.2206418648,-0.7047379072, 0.|N,0.0000000003,1.40947582,0.|B,1.2565645293,0.7254778705,0.|B,-0.00 00000003,-1.4509557366,0.|B,-1.2565645289,0.7254778711,0.||Version=EM6 4W-G09RevD.01|HF=-242.6845818|RMSD=6.652e-009|RMSF=6.419e-005|Dipole=0 .,0.,0.|Quadrupole=0.8866652,0.8866652,-1.7733305,0.,0.,0.|PG=D03H [3C 2(H1B1.N1H1)]||@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:48:25 2013.