Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_borazine_opt.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. 2.48268 0. H 2.15007 1.24134 0. H 2.15007 -1.24134 0. H 0. -2.48268 0. H -2.15007 -1.24134 0. H -2.15007 1.24134 0. N 0. 1.39634 0. N 1.20926 -0.69817 0. N -1.20926 -0.69817 0. B -1.20926 0.69817 0. B 1.20926 0.69817 0. B 0. -1.39634 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0863 estimate D2E/DX2 ! ! R2 R(2,11) 1.0863 estimate D2E/DX2 ! ! R3 R(3,8) 1.0863 estimate D2E/DX2 ! ! R4 R(4,12) 1.0863 estimate D2E/DX2 ! ! R5 R(5,9) 1.0863 estimate D2E/DX2 ! ! R6 R(6,10) 1.0863 estimate D2E/DX2 ! ! R7 R(7,10) 1.3963 estimate D2E/DX2 ! ! R8 R(7,11) 1.3963 estimate D2E/DX2 ! ! R9 R(8,11) 1.3963 estimate D2E/DX2 ! ! R10 R(8,12) 1.3963 estimate D2E/DX2 ! ! R11 R(9,10) 1.3963 estimate D2E/DX2 ! ! R12 R(9,12) 1.3963 estimate D2E/DX2 ! ! A1 A(1,7,10) 120.0 estimate D2E/DX2 ! ! A2 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0 estimate D2E/DX2 ! ! A4 A(3,8,11) 120.0 estimate D2E/DX2 ! ! A5 A(3,8,12) 120.0 estimate D2E/DX2 ! ! A6 A(11,8,12) 120.0 estimate D2E/DX2 ! ! A7 A(5,9,10) 120.0 estimate D2E/DX2 ! ! A8 A(5,9,12) 120.0 estimate D2E/DX2 ! ! A9 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A10 A(6,10,7) 120.0 estimate D2E/DX2 ! ! A11 A(6,10,9) 120.0 estimate D2E/DX2 ! ! A12 A(7,10,9) 120.0 estimate D2E/DX2 ! ! A13 A(2,11,7) 120.0 estimate D2E/DX2 ! ! A14 A(2,11,8) 120.0 estimate D2E/DX2 ! ! A15 A(7,11,8) 120.0 estimate D2E/DX2 ! ! A16 A(4,12,8) 120.0 estimate D2E/DX2 ! ! A17 A(4,12,9) 120.0 estimate D2E/DX2 ! ! A18 A(8,12,9) 120.0 estimate D2E/DX2 ! ! D1 D(1,7,10,6) 0.0 estimate D2E/DX2 ! ! D2 D(1,7,10,9) 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(1,7,11,2) 0.0 estimate D2E/DX2 ! ! D6 D(1,7,11,8) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,2) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,8) 0.0 estimate D2E/DX2 ! ! D9 D(3,8,11,2) 0.0 estimate D2E/DX2 ! ! D10 D(3,8,11,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,11,2) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,11,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,8,12,4) 0.0 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(11,8,12,4) 180.0 estimate D2E/DX2 ! ! D16 D(11,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(5,9,10,6) 0.0 estimate D2E/DX2 ! ! D18 D(5,9,10,7) 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(5,9,12,4) 0.0 estimate D2E/DX2 ! ! D22 D(5,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(10,9,12,4) 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 2.482682 0.000000 2 1 0 2.150066 1.241341 0.000000 3 1 0 2.150066 -1.241341 0.000000 4 1 0 0.000000 -2.482682 0.000000 5 1 0 -2.150066 -1.241341 0.000000 6 1 0 -2.150066 1.241341 0.000000 7 7 0 0.000000 1.396337 0.000000 8 7 0 1.209263 -0.698168 0.000000 9 7 0 -1.209263 -0.698168 0.000000 10 5 0 -1.209263 0.698168 0.000000 11 5 0 1.209263 0.698168 0.000000 12 5 0 0.000000 -1.396337 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.482682 0.000000 3 H 4.300132 2.482682 0.000000 4 H 4.965364 4.300132 2.482682 0.000000 5 H 4.300132 4.965365 4.300132 2.482682 0.000000 6 H 2.482682 4.300132 4.965365 4.300132 2.482682 7 N 1.086345 2.155646 3.402959 3.879019 3.402959 8 N 3.402958 2.155645 1.086346 2.155645 3.402959 9 N 3.402958 3.879019 3.402959 2.155645 1.086346 10 B 2.155645 3.402959 3.879019 3.402958 2.155645 11 B 2.155645 1.086346 2.155645 3.402958 3.879019 12 B 3.879019 3.402959 2.155646 1.086345 2.155646 6 7 8 9 10 6 H 0.000000 7 N 2.155646 0.000000 8 N 3.879019 2.418526 0.000000 9 N 2.155645 2.418526 2.418526 0.000000 10 B 1.086346 1.396337 2.792673 1.396336 0.000000 11 B 3.402959 1.396337 1.396336 2.792673 2.418526 12 B 3.402959 2.792674 1.396337 1.396337 2.418526 11 12 11 B 0.000000 12 B 2.418526 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 -2.150066 1.241341 0.000000 2 1 0 -2.150066 -1.241341 0.000000 3 1 0 0.000000 -2.482682 0.000000 4 1 0 2.150066 -1.241341 0.000000 5 1 0 2.150066 1.241341 0.000000 6 1 0 0.000000 2.482682 0.000000 7 7 0 -1.209263 0.698168 0.000000 8 7 0 0.000000 -1.396337 0.000000 9 7 0 1.209263 0.698168 0.000000 10 5 0 0.000000 1.396336 0.000000 11 5 0 -1.209263 -0.698168 0.000000 12 5 0 1.209263 -0.698168 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5059442 5.5059442 2.7529721 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 201.7105189727 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= 4.77D-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') (E') (E') (A1') (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') (A2') (A1') (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) = -242.643921876 A.U. after 12 cycles NFock= 12 Conv=0.44D-09 -V/T= 2.0073 ********************************************************************** 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") (A2') (E') (E') (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 -- -14.31368 -14.31368 -14.31367 -6.72102 -6.72102 Alpha occ. eigenvalues -- -6.72102 -0.89002 -0.82827 -0.82827 -0.54185 Alpha occ. eigenvalues -- -0.52523 -0.52523 -0.43537 -0.43334 -0.43334 Alpha occ. eigenvalues -- -0.39261 -0.36707 -0.31571 -0.31571 -0.27647 Alpha occ. eigenvalues -- -0.27647 Alpha virt. eigenvalues -- 0.03658 0.03658 0.06132 0.10173 0.10173 Alpha virt. eigenvalues -- 0.13913 0.19097 0.22168 0.22168 0.25138 Alpha virt. eigenvalues -- 0.30029 0.30029 0.31595 0.36696 0.36696 Alpha virt. eigenvalues -- 0.41967 0.41967 0.43023 0.47351 0.48337 Alpha virt. eigenvalues -- 0.48337 0.58170 0.58170 0.68480 0.71550 Alpha virt. eigenvalues -- 0.78570 0.78570 0.79220 0.79220 0.81312 Alpha virt. eigenvalues -- 0.81312 0.83443 0.89537 0.93113 0.93417 Alpha virt. eigenvalues -- 0.93417 1.02376 1.09531 1.09531 1.10465 Alpha virt. eigenvalues -- 1.10607 1.22837 1.23287 1.23287 1.28872 Alpha virt. eigenvalues -- 1.28872 1.30428 1.31364 1.31364 1.45805 Alpha virt. eigenvalues -- 1.45805 1.52234 1.69825 1.78384 1.78384 Alpha virt. eigenvalues -- 1.88216 1.88216 1.88588 1.88588 1.94517 Alpha virt. eigenvalues -- 1.96590 1.96590 2.02732 2.18177 2.18177 Alpha virt. eigenvalues -- 2.29825 2.30146 2.30146 2.35705 2.39717 Alpha virt. eigenvalues -- 2.39717 2.40160 2.41027 2.41027 2.49772 Alpha virt. eigenvalues -- 2.54012 2.54012 2.54038 2.57346 2.57346 Alpha virt. eigenvalues -- 2.74298 2.78486 2.78486 2.92712 2.95096 Alpha virt. eigenvalues -- 2.95096 3.18764 3.18764 3.20103 3.23053 Alpha virt. eigenvalues -- 3.53047 3.53047 3.61317 3.61317 3.65344 Alpha virt. eigenvalues -- 4.12343 4.19655 4.19655 4.27984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468791 -0.005338 -0.000095 0.000015 -0.000095 -0.005338 2 H -0.005338 0.797647 -0.005338 -0.000236 0.000015 -0.000236 3 H -0.000095 -0.005338 0.468791 -0.005338 -0.000095 0.000015 4 H 0.000015 -0.000236 -0.005338 0.797647 -0.005338 -0.000236 5 H -0.000095 0.000015 -0.000095 -0.005338 0.468791 -0.005338 6 H -0.005338 -0.000236 0.000015 -0.000236 -0.005338 0.797647 7 N 0.345038 -0.045958 0.002093 -0.000062 0.002093 -0.045958 8 N 0.002093 -0.045958 0.345038 -0.045958 0.002093 -0.000062 9 N 0.002093 -0.000062 0.002093 -0.045958 0.345038 -0.045958 10 B -0.029337 0.004469 0.001063 0.004469 -0.029337 0.379475 11 B -0.029337 0.379475 -0.029337 0.004469 0.001063 0.004469 12 B 0.001063 0.004469 -0.029337 0.379475 -0.029337 0.004469 7 8 9 10 11 12 1 H 0.345038 0.002093 0.002093 -0.029337 -0.029337 0.001063 2 H -0.045958 -0.045958 -0.000062 0.004469 0.379475 0.004469 3 H 0.002093 0.345038 0.002093 0.001063 -0.029337 -0.029337 4 H -0.000062 -0.045958 -0.045958 0.004469 0.004469 0.379475 5 H 0.002093 0.002093 0.345038 -0.029337 0.001063 -0.029337 6 H -0.045958 -0.000062 -0.045958 0.379475 0.004469 0.004469 7 N 6.285092 -0.020966 -0.020966 0.480068 0.480068 -0.022908 8 N -0.020966 6.285092 -0.020966 -0.022908 0.480068 0.480068 9 N -0.020966 -0.020966 6.285092 0.480068 -0.022908 0.480068 10 B 0.480068 -0.022908 0.480068 3.484315 -0.011237 -0.011237 11 B 0.480068 0.480068 -0.022908 -0.011237 3.484315 -0.011237 12 B -0.022908 0.480068 0.480068 -0.011237 -0.011237 3.484315 Mulliken charges: 1 1 H 0.250449 2 H -0.082948 3 H 0.250449 4 H -0.082948 5 H 0.250449 6 H -0.082948 7 N -0.437631 8 N -0.437631 9 N -0.437631 10 B 0.270130 11 B 0.270130 12 B 0.270130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.187182 8 N -0.187182 9 N -0.187182 10 B 0.187182 11 B 0.187182 12 B 0.187182 Electronic spatial extent (au): = 457.7357 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= -32.2797 YY= -32.2797 ZZ= -36.3346 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3516 YY= 1.3516 ZZ= -2.7033 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -15.5324 ZZZ= 0.0000 XYY= 0.0000 XXY= 15.5324 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -277.3112 YYYY= -277.3112 ZZZZ= -35.6210 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.4371 XXZZ= -58.3722 YYZZ= -58.3722 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.017105189727D+02 E-N=-9.679801581855D+02 KE= 2.408880368200D+02 Symmetry A1 KE= 1.515047667607D+02 Symmetry A2 KE= 2.962874217197D+00 Symmetry B1 KE= 8.117453401430D+01 Symmetry B2 KE= 5.245861827822D+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 -0.000000005 -0.055367003 0.000000000 2 1 0.059588230 0.034403273 0.000000000 3 1 -0.047949228 0.027683506 0.000000000 4 1 -0.000000007 -0.068806557 0.000000000 5 1 0.047949234 0.027683497 0.000000000 6 1 -0.059588223 0.034403284 0.000000000 7 7 0.000000006 0.063052783 0.000000000 8 7 0.054605309 -0.031526397 0.000000000 9 7 -0.054605315 -0.031526386 0.000000000 10 5 0.013753378 -0.007940518 0.000000000 11 5 -0.013753379 -0.007940515 0.000000000 12 5 0.000000002 0.015881033 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068806557 RMS 0.031659264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068806557 RMS 0.023608554 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 --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35238 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.35238 0.41938 Eigenvalues --- 0.41938 0.46233 0.46233 0.46233 0.46233 RFO step: Lambda=-6.98673014D-02 EMin= 2.26953927D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.04979509 RMS(Int)= 0.00021006 Iteration 2 RMS(Cart)= 0.00021523 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05289 -0.05537 0.00000 -0.09689 -0.09689 1.95600 R2 2.05290 0.06881 0.00000 0.12041 0.12041 2.17331 R3 2.05289 -0.05537 0.00000 -0.09689 -0.09689 1.95600 R4 2.05290 0.06881 0.00000 0.12041 0.12041 2.17331 R5 2.05289 -0.05537 0.00000 -0.09689 -0.09689 1.95600 R6 2.05290 0.06881 0.00000 0.12041 0.12041 2.17331 R7 2.63869 0.03031 0.00000 0.04208 0.04208 2.68077 R8 2.63869 0.03031 0.00000 0.04208 0.04208 2.68077 R9 2.63869 0.03031 0.00000 0.04208 0.04208 2.68077 R10 2.63869 0.03031 0.00000 0.04208 0.04208 2.68077 R11 2.63869 0.03031 0.00000 0.04208 0.04208 2.68077 R12 2.63869 0.03031 0.00000 0.04208 0.04208 2.68077 A1 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A2 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A3 2.09439 0.01149 0.00000 0.02928 0.02928 2.12368 A4 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A5 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A6 2.09439 0.01149 0.00000 0.02928 0.02928 2.12368 A7 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A8 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A9 2.09439 0.01149 0.00000 0.02928 0.02928 2.12368 A10 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A11 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A12 2.09440 -0.01149 0.00000 -0.02928 -0.02928 2.06511 A13 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A14 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A15 2.09440 -0.01149 0.00000 -0.02928 -0.02928 2.06511 A16 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A17 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A18 2.09440 -0.01149 0.00000 -0.02928 -0.02928 2.06511 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 0.068807 0.000015 NO RMS Force 0.023609 0.000010 NO Maximum Displacement 0.184861 0.000060 NO RMS Displacement 0.049855 0.000040 NO Predicted change in Energy=-3.569673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.441533 0.000000 2 1 0 2.234784 1.290253 0.000000 3 1 0 2.114429 -1.220767 0.000000 4 1 0 0.000000 -2.580506 0.000000 5 1 0 -2.114430 -1.220766 0.000000 6 1 0 -2.234784 1.290253 0.000000 7 7 0 0.000000 1.406461 0.000000 8 7 0 1.218031 -0.703230 0.000000 9 7 0 -1.218031 -0.703230 0.000000 10 5 0 -1.238799 0.715221 0.000000 11 5 0 1.238799 0.715221 0.000000 12 5 0 0.000000 -1.430442 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.513902 0.000000 3 H 4.228859 2.513902 0.000000 4 H 5.022039 4.469568 2.513902 0.000000 5 H 4.228859 5.022039 4.228859 2.513902 0.000000 6 H 2.513902 4.469568 5.022039 4.469568 2.513902 7 N 1.035072 2.237803 3.372408 3.986967 3.372408 8 N 3.372408 2.237803 1.035072 2.237803 3.372408 9 N 3.372408 3.986967 3.372408 2.237803 1.035072 10 B 2.124800 3.520858 3.871975 3.520858 2.124800 11 B 2.124800 1.150064 2.124800 3.520858 3.871975 12 B 3.871975 3.520858 2.124800 1.150064 2.124800 6 7 8 9 10 6 H 0.000000 7 N 2.237803 0.000000 8 N 3.986967 2.436061 0.000000 9 N 2.237803 2.436061 2.436061 0.000000 10 B 1.150064 1.418603 2.836903 1.418603 0.000000 11 B 3.520858 1.418603 1.418603 2.836903 2.477599 12 B 3.520858 2.836903 1.418603 1.418603 2.477599 11 12 11 B 0.000000 12 B 2.477599 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 2.441533 0.000000 2 1 0 -2.234784 1.290253 0.000000 3 1 0 -2.114430 -1.220766 0.000000 4 1 0 0.000000 -2.580506 0.000000 5 1 0 2.114430 -1.220766 0.000000 6 1 0 2.234784 1.290253 0.000000 7 7 0 0.000000 1.406461 0.000000 8 7 0 -1.218031 -0.703230 0.000000 9 7 0 1.218031 -0.703230 0.000000 10 5 0 1.238799 0.715221 0.000000 11 5 0 -1.238799 0.715221 0.000000 12 5 0 0.000000 -1.430442 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3525459 5.3525459 2.6762730 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 199.1604774627 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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_borazine_opt.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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678926633 A.U. after 11 cycles NFock= 11 Conv=0.47D-09 -V/T= 2.0088 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 -0.000000002 -0.021578298 0.000000000 2 1 0.020998769 0.012123642 0.000000000 3 1 -0.018687353 0.010789151 0.000000000 4 1 -0.000000002 -0.024247288 0.000000000 5 1 0.018687355 0.010789147 0.000000000 6 1 -0.020998766 0.012123646 0.000000000 7 7 0.000000002 0.022468341 0.000000000 8 7 0.019458153 -0.011234172 0.000000000 9 7 -0.019458155 -0.011234169 0.000000000 10 5 0.004574135 -0.002640879 0.000000000 11 5 -0.004574135 -0.002640878 0.000000000 12 5 0.000000001 0.005281756 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024247288 RMS 0.011497381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024247288 RMS 0.008548244 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=-3.57D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22134 0.34675 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.36378 0.42048 Eigenvalues --- 0.42048 0.46233 0.46233 0.46233 0.46678 RFO step: Lambda=-1.17573017D-04 EMin= 2.26953927D-02 Quartic linear search produced a step of 0.60243. Iteration 1 RMS(Cart)= 0.03023915 RMS(Int)= 0.00008337 Iteration 2 RMS(Cart)= 0.00009277 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.54D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95600 -0.02158 -0.05837 -0.00679 -0.06516 1.89084 R2 2.17331 0.02425 0.07254 -0.00324 0.06930 2.24260 R3 1.95600 -0.02158 -0.05837 -0.00679 -0.06516 1.89084 R4 2.17331 0.02425 0.07254 -0.00324 0.06930 2.24260 R5 1.95600 -0.02158 -0.05837 -0.00679 -0.06516 1.89084 R6 2.17331 0.02425 0.07254 -0.00324 0.06930 2.24260 R7 2.68077 0.01000 0.02535 -0.00371 0.02164 2.70241 R8 2.68077 0.01000 0.02535 -0.00371 0.02164 2.70241 R9 2.68077 0.01000 0.02535 -0.00371 0.02164 2.70241 R10 2.68077 0.01000 0.02535 -0.00371 0.02164 2.70241 R11 2.68077 0.01000 0.02535 -0.00371 0.02164 2.70241 R12 2.68077 0.01000 0.02535 -0.00371 0.02164 2.70241 A1 2.07975 -0.00227 -0.00882 -0.00157 -0.01039 2.06936 A2 2.07975 -0.00227 -0.00882 -0.00157 -0.01039 2.06936 A3 2.12368 0.00453 0.01764 0.00315 0.02079 2.14446 A4 2.07975 -0.00227 -0.00882 -0.00157 -0.01039 2.06936 A5 2.07975 -0.00227 -0.00882 -0.00157 -0.01039 2.06936 A6 2.12368 0.00453 0.01764 0.00315 0.02079 2.14446 A7 2.07975 -0.00227 -0.00882 -0.00157 -0.01039 2.06936 A8 2.07975 -0.00227 -0.00882 -0.00157 -0.01039 2.06936 A9 2.12368 0.00453 0.01764 0.00315 0.02079 2.14446 A10 2.10904 0.00227 0.00882 0.00157 0.01039 2.11943 A11 2.10904 0.00227 0.00882 0.00157 0.01039 2.11943 A12 2.06511 -0.00453 -0.01764 -0.00315 -0.02079 2.04433 A13 2.10904 0.00227 0.00882 0.00157 0.01039 2.11943 A14 2.10904 0.00227 0.00882 0.00157 0.01039 2.11943 A15 2.06511 -0.00453 -0.01764 -0.00315 -0.02079 2.04433 A16 2.10904 0.00227 0.00882 0.00157 0.01039 2.11943 A17 2.10904 0.00227 0.00882 0.00157 0.01039 2.11943 A18 2.06511 -0.00453 -0.01764 -0.00315 -0.02079 2.04433 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 0.024247 0.000015 NO RMS Force 0.008548 0.000010 NO Maximum Displacement 0.106774 0.000060 NO RMS Displacement 0.030262 0.000040 NO Predicted change in Energy=-5.381099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.409532 0.000000 2 1 0 2.283717 1.318504 0.000000 3 1 0 2.086716 -1.204766 0.000000 4 1 0 0.000000 -2.637009 0.000000 5 1 0 -2.086716 -1.204766 0.000000 6 1 0 -2.283716 1.318505 0.000000 7 7 0 0.000000 1.408940 0.000000 8 7 0 1.220178 -0.704470 0.000000 9 7 0 -1.220178 -0.704470 0.000000 10 5 0 -1.255974 0.725137 0.000000 11 5 0 1.255974 0.725137 0.000000 12 5 0 0.000000 -1.450274 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.530949 0.000000 3 H 4.173432 2.530949 0.000000 4 H 5.046541 4.567433 2.530949 0.000000 5 H 4.173432 5.046541 4.173432 2.530949 0.000000 6 H 2.530949 4.567433 5.046541 4.567433 2.530949 7 N 1.000592 2.285507 3.344525 4.045949 3.344525 8 N 3.344525 2.285507 1.000592 2.285507 3.344525 9 N 3.344525 4.045949 3.344525 2.285507 1.000592 10 B 2.101109 3.589080 3.859806 3.589080 2.101109 11 B 2.101109 1.186735 2.101109 3.589080 3.859806 12 B 3.859806 3.589080 2.101109 1.186735 2.101109 6 7 8 9 10 6 H 0.000000 7 N 2.285507 0.000000 8 N 4.045949 2.440356 0.000000 9 N 2.285507 2.440356 2.440356 0.000000 10 B 1.186735 1.430055 2.859214 1.430055 0.000000 11 B 3.589080 1.430055 1.430055 2.859214 2.511948 12 B 3.589080 2.859214 1.430055 1.430055 2.511948 11 12 11 B 0.000000 12 B 2.511948 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 2.409532 0.000000 2 1 0 -2.283717 1.318504 0.000000 3 1 0 -2.086716 -1.204766 0.000000 4 1 0 0.000000 -2.637009 0.000000 5 1 0 2.086716 -1.204766 0.000000 6 1 0 2.283717 1.318504 0.000000 7 7 0 0.000000 1.408940 0.000000 8 7 0 -1.220178 -0.704470 0.000000 9 7 0 1.220178 -0.704470 0.000000 10 5 0 1.255974 0.725137 0.000000 11 5 0 -1.255974 0.725137 0.000000 12 5 0 0.000000 -1.450274 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2797920 5.2797920 2.6398960 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 198.0611371493 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= 5.83D-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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_borazine_opt.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. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.684288484 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.000000001 0.008389685 0.000000000 2 1 0.003462669 0.001999173 0.000000000 3 1 0.007265680 -0.004194843 0.000000000 4 1 0.000000000 -0.003998346 0.000000000 5 1 -0.007265681 -0.004194842 0.000000000 6 1 -0.003462669 0.001999173 0.000000000 7 7 -0.000000001 -0.007702887 0.000000000 8 7 -0.006670895 0.003851444 0.000000000 9 7 0.006670896 0.003851443 0.000000000 10 5 0.003124530 -0.001803949 0.000000000 11 5 -0.003124530 -0.001803948 0.000000000 12 5 0.000000000 0.003607897 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008389685 RMS 0.003636905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008389685 RMS 0.002198139 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= -5.36D-03 DEPred=-5.38D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5188D-01 Trust test= 9.96D-01 RLast= 1.84D-01 DXMaxT set to 5.52D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21769 0.22000 0.22000 0.29795 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.42102 0.42102 Eigenvalues --- 0.43092 0.46233 0.46233 0.46233 0.46669 RFO step: Lambda=-6.18759751D-04 EMin= 2.26953927D-02 Quartic linear search produced a step of -0.06110. Iteration 1 RMS(Cart)= 0.00638511 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89084 0.00839 0.00398 0.01545 0.01944 1.91028 R2 2.24260 0.00400 -0.00423 0.01830 0.01407 2.25667 R3 1.89084 0.00839 0.00398 0.01545 0.01944 1.91028 R4 2.24260 0.00400 -0.00423 0.01830 0.01407 2.25667 R5 1.89084 0.00839 0.00398 0.01545 0.01944 1.91028 R6 2.24260 0.00400 -0.00423 0.01830 0.01407 2.25667 R7 2.70241 0.00054 -0.00132 0.00350 0.00217 2.70459 R8 2.70241 0.00054 -0.00132 0.00350 0.00217 2.70459 R9 2.70241 0.00054 -0.00132 0.00350 0.00217 2.70459 R10 2.70241 0.00054 -0.00132 0.00350 0.00217 2.70459 R11 2.70241 0.00054 -0.00132 0.00350 0.00217 2.70459 R12 2.70241 0.00054 -0.00132 0.00350 0.00217 2.70459 A1 2.06936 0.00004 0.00064 -0.00094 -0.00031 2.06906 A2 2.06936 0.00004 0.00064 -0.00094 -0.00031 2.06906 A3 2.14446 -0.00009 -0.00127 0.00188 0.00061 2.14507 A4 2.06936 0.00004 0.00064 -0.00094 -0.00031 2.06906 A5 2.06936 0.00004 0.00064 -0.00094 -0.00031 2.06906 A6 2.14446 -0.00009 -0.00127 0.00188 0.00061 2.14507 A7 2.06936 0.00004 0.00064 -0.00094 -0.00031 2.06906 A8 2.06936 0.00004 0.00064 -0.00094 -0.00031 2.06906 A9 2.14446 -0.00009 -0.00127 0.00188 0.00061 2.14507 A10 2.11943 -0.00004 -0.00064 0.00094 0.00031 2.11973 A11 2.11943 -0.00004 -0.00064 0.00094 0.00031 2.11973 A12 2.04433 0.00009 0.00127 -0.00188 -0.00061 2.04372 A13 2.11943 -0.00004 -0.00064 0.00094 0.00031 2.11973 A14 2.11943 -0.00004 -0.00064 0.00094 0.00031 2.11973 A15 2.04433 0.00009 0.00127 -0.00188 -0.00061 2.04372 A16 2.11943 -0.00004 -0.00064 0.00094 0.00031 2.11973 A17 2.11943 -0.00004 -0.00064 0.00094 0.00031 2.11973 A18 2.04433 0.00009 0.00127 -0.00188 -0.00061 2.04372 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 0.008390 0.000015 NO RMS Force 0.002198 0.000010 NO Maximum Displacement 0.021079 0.000060 NO RMS Displacement 0.006385 0.000040 NO Predicted change in Energy=-3.328260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.420687 0.000000 2 1 0 2.291382 1.322930 0.000000 3 1 0 2.096376 -1.210343 0.000000 4 1 0 0.000000 -2.645860 0.000000 5 1 0 -2.096376 -1.210343 0.000000 6 1 0 -2.291382 1.322930 0.000000 7 7 0 0.000000 1.409810 0.000000 8 7 0 1.220931 -0.704905 0.000000 9 7 0 -1.220931 -0.704905 0.000000 10 5 0 -1.257193 0.725841 0.000000 11 5 0 1.257193 0.725841 0.000000 12 5 0 0.000000 -1.451681 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540768 0.000000 3 H 4.192752 2.540768 0.000000 4 H 5.066546 4.582764 2.540768 0.000000 5 H 4.192752 5.066546 4.192752 2.540768 0.000000 6 H 2.540768 4.582764 5.066546 4.582764 2.540768 7 N 1.010877 2.293028 3.355591 4.055669 3.355591 8 N 3.355591 2.293028 1.010877 2.293028 3.355591 9 N 3.355591 4.055669 3.355591 2.293028 1.010877 10 B 2.110222 3.598458 3.872368 3.598458 2.110222 11 B 2.110222 1.194178 2.110222 3.598458 3.872368 12 B 3.872368 3.598458 2.110222 1.194178 2.110222 6 7 8 9 10 6 H 0.000000 7 N 2.293028 0.000000 8 N 4.055669 2.441862 0.000000 9 N 2.293028 2.441862 2.441862 0.000000 10 B 1.194178 1.431205 2.861491 1.431205 0.000000 11 B 3.598458 1.431205 1.431205 2.861491 2.514386 12 B 3.598458 2.861491 1.431205 1.431205 2.514386 11 12 11 B 0.000000 12 B 2.514386 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 2.420687 0.000000 2 1 0 -2.291382 1.322930 0.000000 3 1 0 -2.096376 -1.210343 0.000000 4 1 0 0.000000 -2.645860 0.000000 5 1 0 2.096376 -1.210343 0.000000 6 1 0 2.291382 1.322930 0.000000 7 7 0 0.000000 1.409810 0.000000 8 7 0 -1.220931 -0.704905 0.000000 9 7 0 1.220931 -0.704905 0.000000 10 5 0 1.257193 0.725841 0.000000 11 5 0 -1.257193 0.725841 0.000000 12 5 0 0.000000 -1.451681 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2648826 5.2648826 2.6324413 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 197.6733445748 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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_borazine_opt.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. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. DSYEVD-2 returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.684592871 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.001023296 0.000000000 2 1 0.000357187 0.000206222 0.000000000 3 1 -0.000886200 0.000511648 0.000000000 4 1 0.000000000 -0.000412444 0.000000000 5 1 0.000886200 0.000511648 0.000000000 6 1 -0.000357187 0.000206222 0.000000000 7 7 0.000000000 0.000681638 0.000000000 8 7 0.000590315 -0.000340819 0.000000000 9 7 -0.000590315 -0.000340819 0.000000000 10 5 0.000868323 -0.000501327 0.000000000 11 5 -0.000868323 -0.000501327 0.000000000 12 5 0.000000000 0.001002653 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023296 RMS 0.000473215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023296 RMS 0.000303983 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= -3.04D-04 DEPred=-3.33D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 9.2816D-01 1.2580D-01 Trust test= 9.15D-01 RLast= 4.19D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21860 0.22000 0.22000 0.27439 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.42108 0.42108 Eigenvalues --- 0.46233 0.46233 0.46233 0.46468 0.49573 RFO step: Lambda=-7.31953974D-06 EMin= 2.26953927D-02 Quartic linear search produced a step of -0.07014. Iteration 1 RMS(Cart)= 0.00073295 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91028 -0.00102 -0.00136 -0.00070 -0.00207 1.90821 R2 2.25667 0.00041 -0.00099 0.00229 0.00130 2.25797 R3 1.91028 -0.00102 -0.00136 -0.00070 -0.00207 1.90821 R4 2.25667 0.00041 -0.00099 0.00229 0.00130 2.25797 R5 1.91028 -0.00102 -0.00136 -0.00070 -0.00207 1.90821 R6 2.25667 0.00041 -0.00099 0.00229 0.00130 2.25797 R7 2.70459 -0.00047 -0.00015 -0.00080 -0.00096 2.70363 R8 2.70459 -0.00047 -0.00015 -0.00080 -0.00096 2.70363 R9 2.70459 -0.00047 -0.00015 -0.00080 -0.00096 2.70363 R10 2.70459 -0.00047 -0.00015 -0.00080 -0.00096 2.70363 R11 2.70459 -0.00047 -0.00015 -0.00080 -0.00096 2.70363 R12 2.70459 -0.00047 -0.00015 -0.00080 -0.00096 2.70363 A1 2.06906 0.00003 0.00002 0.00011 0.00014 2.06919 A2 2.06906 0.00003 0.00002 0.00011 0.00014 2.06919 A3 2.14507 -0.00005 -0.00004 -0.00023 -0.00027 2.14480 A4 2.06906 0.00003 0.00002 0.00011 0.00014 2.06919 A5 2.06906 0.00003 0.00002 0.00011 0.00014 2.06919 A6 2.14507 -0.00005 -0.00004 -0.00023 -0.00027 2.14480 A7 2.06906 0.00003 0.00002 0.00011 0.00014 2.06919 A8 2.06906 0.00003 0.00002 0.00011 0.00014 2.06919 A9 2.14507 -0.00005 -0.00004 -0.00023 -0.00027 2.14480 A10 2.11973 -0.00003 -0.00002 -0.00011 -0.00014 2.11960 A11 2.11973 -0.00003 -0.00002 -0.00011 -0.00014 2.11960 A12 2.04372 0.00005 0.00004 0.00023 0.00027 2.04399 A13 2.11973 -0.00003 -0.00002 -0.00011 -0.00014 2.11960 A14 2.11973 -0.00003 -0.00002 -0.00011 -0.00014 2.11960 A15 2.04372 0.00005 0.00004 0.00023 0.00027 2.04399 A16 2.11973 -0.00003 -0.00002 -0.00011 -0.00014 2.11960 A17 2.11973 -0.00003 -0.00002 -0.00011 -0.00014 2.11960 A18 2.04372 0.00005 0.00004 0.00023 0.00027 2.04399 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 0.001023 0.000015 NO RMS Force 0.000304 0.000010 NO Maximum Displacement 0.002786 0.000060 NO RMS Displacement 0.000733 0.000040 NO Predicted change in Energy=-5.352256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419213 0.000000 2 1 0 2.291440 1.322963 0.000000 3 1 0 2.095099 -1.209606 0.000000 4 1 0 0.000000 -2.645927 0.000000 5 1 0 -2.095100 -1.209606 0.000000 6 1 0 -2.291440 1.322964 0.000000 7 7 0 0.000000 1.409429 0.000000 8 7 0 1.220601 -0.704714 0.000000 9 7 0 -1.220601 -0.704714 0.000000 10 5 0 -1.256655 0.725530 0.000000 11 5 0 1.256655 0.725530 0.000000 12 5 0 0.000000 -1.451060 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540169 0.000000 3 H 4.190199 2.540169 0.000000 4 H 5.065139 4.582880 2.540169 0.000000 5 H 4.190199 5.065139 4.190199 2.540169 0.000000 6 H 2.540169 4.582880 5.065139 4.582880 2.540169 7 N 1.009784 2.293071 3.353921 4.055356 3.353921 8 N 3.353921 2.293071 1.009784 2.293071 3.353921 9 N 3.353921 4.055356 3.353921 2.293071 1.009784 10 B 2.108967 3.598042 3.870273 3.598042 2.108967 11 B 2.108967 1.194866 2.108967 3.598042 3.870273 12 B 3.870273 3.598042 2.108967 1.194866 2.108967 6 7 8 9 10 6 H 0.000000 7 N 2.293071 0.000000 8 N 4.055356 2.441202 0.000000 9 N 2.293071 2.441202 2.441202 0.000000 10 B 1.194866 1.430699 2.860489 1.430699 0.000000 11 B 3.598042 1.430699 1.430699 2.860489 2.513311 12 B 3.598042 2.860489 1.430699 1.430699 2.513311 11 12 11 B 0.000000 12 B 2.513311 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 2.419212 0.000000 2 1 0 -2.291440 1.322963 0.000000 3 1 0 -2.095099 -1.209606 0.000000 4 1 0 0.000000 -2.645927 0.000000 5 1 0 2.095099 -1.209606 0.000000 6 1 0 2.291440 1.322963 0.000000 7 7 0 0.000000 1.409429 0.000000 8 7 0 -1.220601 -0.704714 0.000000 9 7 0 1.220601 -0.704714 0.000000 10 5 0 1.256655 0.725530 0.000000 11 5 0 -1.256655 0.725530 0.000000 12 5 0 0.000000 -1.451061 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683169 5.2683169 2.6341584 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 197.7410785468 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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_borazine_opt.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) = -242.684598957 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 -0.000058309 0.000000000 2 1 0.000096232 0.000055560 0.000000000 3 1 -0.000050497 0.000029155 0.000000000 4 1 0.000000000 -0.000111119 0.000000000 5 1 0.000050497 0.000029155 0.000000000 6 1 -0.000096232 0.000055560 0.000000000 7 7 0.000000000 0.000077844 0.000000000 8 7 0.000067415 -0.000038922 0.000000000 9 7 -0.000067415 -0.000038922 0.000000000 10 5 0.000255222 -0.000147353 0.000000000 11 5 -0.000255222 -0.000147353 0.000000000 12 5 0.000000000 0.000294705 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294705 RMS 0.000095157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111119 RMS 0.000045629 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= -6.09D-06 DEPred=-5.35D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-03 DXNew= 9.2816D-01 1.4706D-02 Trust test= 1.14D+00 RLast= 4.90D-03 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21137 0.22000 0.22000 0.25537 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.42105 0.42105 Eigenvalues --- 0.43889 0.46233 0.46233 0.46233 0.49667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.12775878D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14935 -0.14935 Iteration 1 RMS(Cart)= 0.00010547 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.82D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90821 -0.00006 -0.00031 0.00014 -0.00017 1.90805 R2 2.25797 0.00011 0.00019 0.00027 0.00046 2.25843 R3 1.90821 -0.00006 -0.00031 0.00014 -0.00017 1.90805 R4 2.25797 0.00011 0.00019 0.00027 0.00046 2.25843 R5 1.90821 -0.00006 -0.00031 0.00014 -0.00017 1.90805 R6 2.25797 0.00011 0.00019 0.00027 0.00046 2.25843 R7 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 R8 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 R9 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 R10 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 R11 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 R12 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 A1 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A2 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A3 2.14480 -0.00005 -0.00004 -0.00023 -0.00027 2.14453 A4 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A5 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A6 2.14480 -0.00005 -0.00004 -0.00023 -0.00027 2.14453 A7 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A8 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A9 2.14480 -0.00005 -0.00004 -0.00023 -0.00027 2.14453 A10 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A11 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A12 2.04399 0.00005 0.00004 0.00023 0.00027 2.04426 A13 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A14 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A15 2.04399 0.00005 0.00004 0.00023 0.00027 2.04426 A16 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A17 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A18 2.04399 0.00005 0.00004 0.00023 0.00027 2.04426 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 0.000111 0.000015 NO RMS Force 0.000046 0.000010 NO Maximum Displacement 0.000416 0.000060 NO RMS Displacement 0.000105 0.000040 NO Predicted change in Energy=-2.060171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419128 0.000000 2 1 0 2.291461 1.322975 0.000000 3 1 0 2.095026 -1.209564 0.000000 4 1 0 0.000000 -2.645951 0.000000 5 1 0 -2.095026 -1.209564 0.000000 6 1 0 -2.291460 1.322976 0.000000 7 7 0 0.000000 1.409433 0.000000 8 7 0 1.220604 -0.704716 0.000000 9 7 0 -1.220605 -0.704716 0.000000 10 5 0 -1.256465 0.725420 0.000000 11 5 0 1.256465 0.725420 0.000000 12 5 0 0.000000 -1.450841 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540146 0.000000 3 H 4.190053 2.540146 0.000000 4 H 5.065079 4.582921 2.540146 0.000000 5 H 4.190053 5.065079 4.190053 2.540146 0.000000 6 H 2.540146 4.582921 5.065079 4.582921 2.540146 7 N 1.009695 2.293091 3.353845 4.055383 3.353845 8 N 3.353845 2.293091 1.009695 2.293091 3.353845 9 N 3.353845 4.055383 3.353845 2.293091 1.009695 10 B 2.108874 3.597895 3.869969 3.597895 2.108874 11 B 2.108874 1.195110 2.108874 3.597895 3.869969 12 B 3.869969 3.597895 2.108874 1.195110 2.108874 6 7 8 9 10 6 H 0.000000 7 N 2.293091 0.000000 8 N 4.055383 2.441209 0.000000 9 N 2.293091 2.441209 2.441209 0.000000 10 B 1.195110 1.430586 2.860273 1.430586 0.000000 11 B 3.597895 1.430586 1.430586 2.860273 2.512930 12 B 3.597895 2.860273 1.430586 1.430586 2.512930 11 12 11 B 0.000000 12 B 2.512930 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 2.419128 0.000000 2 1 0 -2.291460 1.322975 0.000000 3 1 0 -2.095026 -1.209564 0.000000 4 1 0 0.000000 -2.645951 0.000000 5 1 0 2.095026 -1.209564 0.000000 6 1 0 2.291460 1.322975 0.000000 7 7 0 0.000000 1.409433 0.000000 8 7 0 -1.220605 -0.704716 0.000000 9 7 0 1.220605 -0.704716 0.000000 10 5 0 1.256465 0.725420 0.000000 11 5 0 -1.256465 0.725420 0.000000 12 5 0 0.000000 -1.450841 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689060 5.2689060 2.6344530 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 197.7513237998 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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_borazine_opt.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. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.684599182 A.U. after 7 cycles NFock= 7 Conv=0.13D-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 0.000012012 0.000000000 2 1 0.000005864 0.000003385 0.000000000 3 1 0.000010402 -0.000006006 0.000000000 4 1 0.000000000 -0.000006771 0.000000000 5 1 -0.000010402 -0.000006006 0.000000000 6 1 -0.000005864 0.000003385 0.000000000 7 7 0.000000000 0.000011232 0.000000000 8 7 0.000009728 -0.000005616 0.000000000 9 7 -0.000009728 -0.000005616 0.000000000 10 5 0.000029626 -0.000017105 0.000000000 11 5 -0.000029626 -0.000017105 0.000000000 12 5 0.000000000 0.000034209 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034209 RMS 0.000011130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013133 RMS 0.000006323 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= -2.25D-07 DEPred=-2.06D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.28D-03 DXMaxT set to 5.52D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18180 0.22000 0.22000 0.25833 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.42105 0.42105 Eigenvalues --- 0.44850 0.46233 0.46233 0.46233 0.48944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.22708 -0.26058 0.03350 Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90805 0.00001 0.00003 -0.00001 0.00002 1.90807 R2 2.25843 0.00001 0.00006 -0.00002 0.00004 2.25847 R3 1.90805 0.00001 0.00003 -0.00001 0.00002 1.90807 R4 2.25843 0.00001 0.00006 -0.00002 0.00004 2.25847 R5 1.90805 0.00001 0.00003 -0.00001 0.00002 1.90807 R6 2.25843 0.00001 0.00006 -0.00002 0.00004 2.25847 R7 2.70342 0.00000 -0.00002 0.00001 -0.00001 2.70340 R8 2.70342 0.00000 -0.00002 0.00001 -0.00001 2.70340 R9 2.70342 0.00000 -0.00002 0.00001 -0.00001 2.70340 R10 2.70342 0.00000 -0.00002 0.00001 -0.00001 2.70340 R11 2.70342 0.00000 -0.00002 0.00001 -0.00001 2.70340 R12 2.70342 0.00000 -0.00002 0.00001 -0.00001 2.70340 A1 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A2 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A3 2.14453 -0.00001 -0.00005 -0.00002 -0.00007 2.14446 A4 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A5 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A6 2.14453 -0.00001 -0.00005 -0.00002 -0.00007 2.14446 A7 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A8 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A9 2.14453 -0.00001 -0.00005 -0.00002 -0.00007 2.14446 A10 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A11 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A12 2.04426 0.00001 0.00005 0.00002 0.00007 2.04433 A13 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A14 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A15 2.04426 0.00001 0.00005 0.00002 0.00007 2.04433 A16 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A17 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A18 2.04426 0.00001 0.00005 0.00002 0.00007 2.04433 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 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000069 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-4.902103D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419165 0.000000 2 1 0 2.291447 1.322967 0.000000 3 1 0 2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 -2.095058 -1.209582 0.000000 6 1 0 -2.291447 1.322968 0.000000 7 7 0 0.000000 1.409459 0.000000 8 7 0 1.220627 -0.704729 0.000000 9 7 0 -1.220627 -0.704729 0.000000 10 5 0 -1.256434 0.725403 0.000000 11 5 0 1.256434 0.725403 0.000000 12 5 0 0.000000 -1.450805 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.190116 2.540153 0.000000 4 H 5.065099 4.582893 2.540153 0.000000 5 H 4.190116 5.065099 4.190116 2.540153 0.000000 6 H 2.540153 4.582893 5.065099 4.582893 2.540153 7 N 1.009706 2.293078 3.353900 4.055393 3.353900 8 N 3.353900 2.293078 1.009706 2.293078 3.353900 9 N 3.353900 4.055393 3.353900 2.293078 1.009706 10 B 2.108899 3.597853 3.869970 3.597853 2.108899 11 B 2.108899 1.195129 2.108899 3.597853 3.869970 12 B 3.869970 3.597853 2.108899 1.195129 2.108899 6 7 8 9 10 6 H 0.000000 7 N 2.293078 0.000000 8 N 4.055393 2.441254 0.000000 9 N 2.293078 2.441254 2.441254 0.000000 10 B 1.195129 1.430580 2.860264 1.430580 0.000000 11 B 3.597853 1.430580 1.430580 2.860264 2.512868 12 B 3.597853 2.860264 1.430580 1.430580 2.512868 11 12 11 B 0.000000 12 B 2.512868 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 2.419164 0.000000 2 1 0 -2.291447 1.322967 0.000000 3 1 0 -2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 2.095058 -1.209582 0.000000 6 1 0 2.291447 1.322967 0.000000 7 7 0 0.000000 1.409459 0.000000 8 7 0 -1.220627 -0.704729 0.000000 9 7 0 1.220627 -0.704729 0.000000 10 5 0 1.256434 0.725403 0.000000 11 5 0 -1.256434 0.725403 0.000000 12 5 0 0.000000 -1.450805 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689068 5.2689068 2.6344534 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 197.7511790882 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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_borazine_opt.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) = -242.684599188 A.U. after 5 cycles NFock= 5 Conv=0.87D-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 0.000000129 0.000000000 2 1 -0.000000403 -0.000000233 0.000000000 3 1 0.000000112 -0.000000065 0.000000000 4 1 0.000000000 0.000000465 0.000000000 5 1 -0.000000112 -0.000000065 0.000000000 6 1 0.000000403 -0.000000233 0.000000000 7 7 0.000000000 0.000002052 0.000000000 8 7 0.000001777 -0.000001026 0.000000000 9 7 -0.000001777 -0.000001026 0.000000000 10 5 0.000000100 -0.000000058 0.000000000 11 5 -0.000000100 -0.000000058 0.000000000 12 5 0.000000000 0.000000116 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000780 RMS 0.000000413 Search for a local minimum. Step number 7 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 7 DE= -5.38D-09 DEPred=-4.90D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.35D-04 DXMaxT set to 5.52D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16684 0.22000 0.22000 0.25667 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.42105 0.42105 Eigenvalues --- 0.45696 0.46233 0.46233 0.46233 0.48706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13483 -0.16019 0.02856 -0.00319 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R2 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R3 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R4 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R5 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R6 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R7 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R8 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R9 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R10 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R11 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R12 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 A1 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A2 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A3 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A4 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A5 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A6 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A7 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A8 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A9 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A10 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A11 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A12 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A13 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A14 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A15 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A16 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A17 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A18 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 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 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.762756D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,11) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,12) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,9) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1951 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,11) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(1,7,10) 118.5657 -DE/DX = 0.0 ! ! A2 A(1,7,11) 118.5657 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8685 -DE/DX = 0.0 ! ! A4 A(3,8,11) 118.5657 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5657 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8685 -DE/DX = 0.0 ! ! A7 A(5,9,10) 118.5657 -DE/DX = 0.0 ! ! A8 A(5,9,12) 118.5657 -DE/DX = 0.0 ! ! A9 A(10,9,12) 122.8685 -DE/DX = 0.0 ! ! A10 A(6,10,7) 121.4343 -DE/DX = 0.0 ! ! A11 A(6,10,9) 121.4343 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.1315 -DE/DX = 0.0 ! ! A13 A(2,11,7) 121.4343 -DE/DX = 0.0 ! ! A14 A(2,11,8) 121.4343 -DE/DX = 0.0 ! ! A15 A(7,11,8) 117.1315 -DE/DX = 0.0 ! ! A16 A(4,12,8) 121.4343 -DE/DX = 0.0 ! ! A17 A(4,12,9) 121.4343 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1315 -DE/DX = 0.0 ! ! D1 D(1,7,10,6) 0.0 -DE/DX = 0.0 ! ! D2 D(1,7,10,9) 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(1,7,11,2) 0.0 -DE/DX = 0.0 ! ! D6 D(1,7,11,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,2) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0 -DE/DX = 0.0 ! ! D9 D(3,8,11,2) 0.0 -DE/DX = 0.0 ! ! D10 D(3,8,11,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,11,2) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.0 -DE/DX = 0.0 ! ! D13 D(3,8,12,4) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(11,8,12,4) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(5,9,10,6) 0.0 -DE/DX = 0.0 ! ! D18 D(5,9,10,7) 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(5,9,12,4) 0.0 -DE/DX = 0.0 ! ! D22 D(5,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,9,12,4) 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 2.419165 0.000000 2 1 0 2.291447 1.322967 0.000000 3 1 0 2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 -2.095058 -1.209582 0.000000 6 1 0 -2.291447 1.322968 0.000000 7 7 0 0.000000 1.409459 0.000000 8 7 0 1.220627 -0.704729 0.000000 9 7 0 -1.220627 -0.704729 0.000000 10 5 0 -1.256434 0.725403 0.000000 11 5 0 1.256434 0.725403 0.000000 12 5 0 0.000000 -1.450805 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.190116 2.540153 0.000000 4 H 5.065099 4.582893 2.540153 0.000000 5 H 4.190116 5.065099 4.190116 2.540153 0.000000 6 H 2.540153 4.582893 5.065099 4.582893 2.540153 7 N 1.009706 2.293078 3.353900 4.055393 3.353900 8 N 3.353900 2.293078 1.009706 2.293078 3.353900 9 N 3.353900 4.055393 3.353900 2.293078 1.009706 10 B 2.108899 3.597853 3.869970 3.597853 2.108899 11 B 2.108899 1.195129 2.108899 3.597853 3.869970 12 B 3.869970 3.597853 2.108899 1.195129 2.108899 6 7 8 9 10 6 H 0.000000 7 N 2.293078 0.000000 8 N 4.055393 2.441254 0.000000 9 N 2.293078 2.441254 2.441254 0.000000 10 B 1.195129 1.430580 2.860264 1.430580 0.000000 11 B 3.597853 1.430580 1.430580 2.860264 2.512868 12 B 3.597853 2.860264 1.430580 1.430580 2.512868 11 12 11 B 0.000000 12 B 2.512868 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 2.419164 0.000000 2 1 0 -2.291447 1.322967 0.000000 3 1 0 -2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 2.095058 -1.209582 0.000000 6 1 0 2.291447 1.322967 0.000000 7 7 0 0.000000 1.409459 0.000000 8 7 0 -1.220627 -0.704729 0.000000 9 7 0 1.220627 -0.704729 0.000000 10 5 0 1.256434 0.725403 0.000000 11 5 0 -1.256434 0.725403 0.000000 12 5 0 0.000000 -1.450805 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689068 5.2689068 2.6344534 ********************************************************************** 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 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12895 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30852 1.30852 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84802 1.91405 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11333 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16629 4.31308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455253 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779631 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455253 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779631 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455253 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779631 7 N 0.356214 -0.037329 0.002242 -0.000062 0.002242 -0.037329 8 N 0.002242 -0.037329 0.356214 -0.037329 0.002242 -0.000062 9 N 0.002242 -0.000062 0.002242 -0.037329 0.356214 -0.037329 10 B -0.030045 0.002909 0.000833 0.002909 -0.030045 0.383122 11 B -0.030045 0.383122 -0.030045 0.002909 0.000833 0.002909 12 B 0.000833 0.002909 -0.030045 0.383122 -0.030045 0.002909 7 8 9 10 11 12 1 H 0.356214 0.002242 0.002242 -0.030045 -0.030045 0.000833 2 H -0.037329 -0.037329 -0.000062 0.002909 0.383122 0.002909 3 H 0.002242 0.356214 0.002242 0.000833 -0.030045 -0.030045 4 H -0.000062 -0.037329 -0.037329 0.002909 0.002909 0.383122 5 H 0.002242 0.002242 0.356214 -0.030045 0.000833 -0.030045 6 H -0.037329 -0.000062 -0.037329 0.383122 0.002909 0.002909 7 N 6.334860 -0.026621 -0.026621 0.460196 0.460196 -0.017051 8 N -0.026621 6.334860 -0.026621 -0.017051 0.460196 0.460196 9 N -0.026621 -0.026621 6.334860 0.460196 -0.017051 0.460196 10 B 0.460196 -0.017051 0.460196 3.477725 -0.009024 -0.009024 11 B 0.460196 0.460196 -0.017051 -0.009024 3.477725 -0.009024 12 B -0.017051 0.460196 0.460196 -0.009024 -0.009024 3.477725 Mulliken charges: 1 1 H 0.250406 2 H -0.086770 3 H 0.250406 4 H -0.086770 5 H 0.250406 6 H -0.086770 7 N -0.470935 8 N -0.470935 9 N -0.470935 10 B 0.307300 11 B 0.307300 12 B 0.307300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220529 8 N -0.220529 9 N -0.220529 10 B 0.220529 11 B 0.220529 12 B 0.220529 Electronic spatial extent (au): = 476.2362 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= -33.2458 YY= -33.2458 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1918 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3982 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3982 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8708 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= -61.7536 YYZZ= -61.7536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977511790882D+02 E-N=-9.595045585432D+02 KE= 2.403802941615D+02 Symmetry A1 KE= 1.512551521156D+02 Symmetry A2 KE= 2.950933534477D+00 Symmetry B1 KE= 8.093704469559D+01 Symmetry B2 KE= 5.237163815897D+00 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|KVM12|09- Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||Borazine Optimisation||0,1|H,0.0000002355,2 .4191645361,0.|H,2.2914468351,1.3229671972,0.|H,2.0950577852,-1.209582 4006,0.|H,-0.0000002576,-2.6459346978,0.|H,-2.0950580207,-1.2095819926 ,0.|H,-2.2914465775,1.3229676434,0.|N,0.0000001372,1.4094587388,0.|N,1 .2206269636,-0.7047294168,0.|N,-1.2206271008,-0.7047291791,0.|B,-1.256 4341634,0.7254028132,0.|B,1.2564343047,0.7254025685,0.|B,-0.0000001413 ,-1.4508052388,0.||Version=EM64W-G09RevD.01|HF=-242.6845992|RMSD=8.741 e-010|RMSF=6.094e-007|Dipole=0.,0.,0.|Quadrupole=0.886103,0.886103,-1. 772206,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 11:39:02 2015.