Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jjs312\Desktop\Y3 Inorg comput\aromaticity\borazine\JS _borazine_opt_631g.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 optimization --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.49461 0. H -2.1604 1.24731 0. H -2.16039 -1.2473 0. H 0. -2.49461 0. H 2.16039 -1.2473 0. H 2.1604 1.24731 0. N 0. -1.39507 0. N -1.20817 0.69753 0. N 1.20817 0.69753 0. B -1.20817 -0.69754 0. B 0. 1.39508 0. B 1.20817 -0.69754 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0995 estimate D2E/DX2 ! ! R2 R(2,8) 1.0995 estimate D2E/DX2 ! ! R3 R(3,10) 1.0995 estimate D2E/DX2 ! ! R4 R(4,7) 1.0995 estimate D2E/DX2 ! ! R5 R(5,12) 1.0995 estimate D2E/DX2 ! ! R6 R(6,9) 1.0995 estimate D2E/DX2 ! ! R7 R(7,10) 1.3951 estimate D2E/DX2 ! ! R8 R(7,12) 1.3951 estimate D2E/DX2 ! ! R9 R(8,10) 1.3951 estimate D2E/DX2 ! ! R10 R(8,11) 1.3951 estimate D2E/DX2 ! ! R11 R(9,11) 1.3951 estimate D2E/DX2 ! ! R12 R(9,12) 1.3951 estimate D2E/DX2 ! ! A1 A(4,7,10) 119.9996 estimate D2E/DX2 ! ! A2 A(4,7,12) 119.9996 estimate D2E/DX2 ! ! A3 A(10,7,12) 120.0007 estimate D2E/DX2 ! ! A4 A(2,8,10) 119.9996 estimate D2E/DX2 ! ! A5 A(2,8,11) 119.9996 estimate D2E/DX2 ! ! A6 A(10,8,11) 120.0008 estimate D2E/DX2 ! ! A7 A(6,9,11) 119.9996 estimate D2E/DX2 ! ! A8 A(6,9,12) 119.9996 estimate D2E/DX2 ! ! A9 A(11,9,12) 120.0008 estimate D2E/DX2 ! ! A10 A(3,10,7) 120.0004 estimate D2E/DX2 ! ! A11 A(3,10,8) 120.0004 estimate D2E/DX2 ! ! A12 A(7,10,8) 119.9993 estimate D2E/DX2 ! ! A13 A(1,11,8) 120.0004 estimate D2E/DX2 ! ! A14 A(1,11,9) 120.0004 estimate D2E/DX2 ! ! A15 A(8,11,9) 119.9992 estimate D2E/DX2 ! ! A16 A(5,12,7) 120.0004 estimate D2E/DX2 ! ! A17 A(5,12,9) 120.0004 estimate D2E/DX2 ! ! A18 A(7,12,9) 119.9993 estimate D2E/DX2 ! ! D1 D(4,7,10,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(12,7,10,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(4,7,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(4,7,12,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0 estimate D2E/DX2 ! ! D9 D(2,8,10,3) 0.0 estimate D2E/DX2 ! ! D10 D(2,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(11,8,10,3) 180.0 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,8,11,1) 0.0 estimate D2E/DX2 ! ! D14 D(2,8,11,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,8,11,1) 180.0 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0 estimate D2E/DX2 ! ! D17 D(6,9,11,1) 0.0 estimate D2E/DX2 ! ! D18 D(6,9,11,8) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,11,1) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,11,8) 0.0 estimate D2E/DX2 ! ! D21 D(6,9,12,5) 0.0 estimate D2E/DX2 ! ! D22 D(6,9,12,7) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,5) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,12,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.494606 0.000000 2 1 0 -2.160398 1.247306 0.000000 3 1 0 -2.160392 -1.247303 0.000000 4 1 0 0.000000 -2.494612 0.000000 5 1 0 2.160392 -1.247303 0.000000 6 1 0 2.160398 1.247306 0.000000 7 7 0 0.000000 -1.395069 0.000000 8 7 0 -1.208165 0.697534 0.000000 9 7 0 1.208165 0.697534 0.000000 10 5 0 -1.208174 -0.697540 0.000000 11 5 0 0.000000 1.395080 0.000000 12 5 0 1.208174 -0.697540 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494609 0.000000 3 H 4.320784 2.494609 0.000000 4 H 4.989218 4.320795 2.494609 0.000000 5 H 4.320784 4.989218 4.320785 2.494609 0.000000 6 H 2.494609 4.320795 4.989218 4.320795 2.494609 7 N 3.889675 3.413131 2.165440 1.099543 2.165440 8 N 2.165440 1.099543 2.165440 3.413131 3.889675 9 N 2.165440 3.413131 3.889675 3.413131 2.165440 10 B 3.413134 2.165446 1.099527 2.165446 3.413134 11 B 1.099527 2.165446 3.413134 3.889692 3.413134 12 B 3.413134 3.889692 3.413134 2.165446 1.099527 6 7 8 9 10 6 H 0.000000 7 N 3.413131 0.000000 8 N 3.413131 2.416330 0.000000 9 N 1.099543 2.416330 2.416330 0.000000 10 B 3.889692 1.395074 1.395074 2.790149 0.000000 11 B 2.165446 2.790149 1.395074 1.395074 2.416349 12 B 2.165446 1.395074 2.790149 1.395074 2.416349 11 12 11 B 0.000000 12 B 2.416349 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 -2.494606 0.000000 2 1 0 -2.160398 -1.247306 0.000000 3 1 0 -2.160392 1.247303 0.000000 4 1 0 0.000000 2.494612 0.000000 5 1 0 2.160392 1.247303 0.000000 6 1 0 2.160398 -1.247306 0.000000 7 7 0 0.000000 1.395069 0.000000 8 7 0 -1.208165 -0.697534 0.000000 9 7 0 1.208165 -0.697534 0.000000 10 5 0 -1.208174 0.697540 0.000000 11 5 0 0.000000 -1.395080 0.000000 12 5 0 1.208174 0.697540 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5031143 5.5031143 2.7515571 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 201.4962071797 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.80D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1") (A2") (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643845175 A.U. after 12 cycles NFock= 12 Conv=0.48D-09 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31517 -14.31517 -14.31517 -6.72240 -6.72239 Alpha occ. eigenvalues -- -6.72239 -0.89035 -0.82751 -0.82751 -0.53977 Alpha occ. eigenvalues -- -0.52464 -0.52464 -0.43620 -0.43199 -0.43199 Alpha occ. eigenvalues -- -0.38975 -0.36793 -0.31463 -0.31463 -0.27700 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03660 0.03660 0.05606 0.09776 0.09776 Alpha virt. eigenvalues -- 0.13938 0.18923 0.21996 0.21996 0.25082 Alpha virt. eigenvalues -- 0.29747 0.29747 0.31248 0.36644 0.36644 Alpha virt. eigenvalues -- 0.42458 0.42458 0.42993 0.47717 0.48274 Alpha virt. eigenvalues -- 0.48274 0.58166 0.58166 0.68614 0.71737 Alpha virt. eigenvalues -- 0.78017 0.78017 0.79156 0.79156 0.80886 Alpha virt. eigenvalues -- 0.80886 0.82752 0.89473 0.92633 0.92928 Alpha virt. eigenvalues -- 0.92928 1.02329 1.09155 1.09155 1.10406 Alpha virt. eigenvalues -- 1.10579 1.22398 1.23332 1.23332 1.29130 Alpha virt. eigenvalues -- 1.29130 1.30197 1.31428 1.31428 1.45586 Alpha virt. eigenvalues -- 1.45586 1.51670 1.69792 1.78304 1.78304 Alpha virt. eigenvalues -- 1.88305 1.88305 1.88334 1.88334 1.94699 Alpha virt. eigenvalues -- 1.94944 1.94944 2.01139 2.18256 2.18256 Alpha virt. eigenvalues -- 2.28927 2.28927 2.29464 2.34602 2.38518 Alpha virt. eigenvalues -- 2.38518 2.38858 2.40598 2.40598 2.49022 Alpha virt. eigenvalues -- 2.54053 2.54053 2.54232 2.55882 2.55882 Alpha virt. eigenvalues -- 2.72636 2.77348 2.77348 2.91701 2.93579 Alpha virt. eigenvalues -- 2.93579 3.16921 3.16921 3.17987 3.21048 Alpha virt. eigenvalues -- 3.50247 3.50247 3.61404 3.61404 3.64342 Alpha virt. eigenvalues -- 4.11381 4.19285 4.19285 4.26968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798121 -0.005332 -0.000221 0.000014 -0.000221 -0.005332 2 H -0.005332 0.470669 -0.005332 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005332 0.798121 -0.005332 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005332 0.470669 -0.005332 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005332 0.798121 -0.005332 6 H -0.005332 -0.000093 0.000014 -0.000093 -0.005332 0.470669 7 N -0.000057 0.002079 -0.045355 0.342418 -0.045355 0.002079 8 N -0.045355 0.342418 -0.045355 0.002079 -0.000057 0.002079 9 N -0.045355 0.002079 -0.000057 0.002079 -0.045355 0.342418 10 B 0.004380 -0.029167 0.380281 -0.029167 0.004380 0.001016 11 B 0.380281 -0.029167 0.004380 0.001016 0.004380 -0.029167 12 B 0.004380 0.001016 0.004380 -0.029167 0.380281 -0.029167 7 8 9 10 11 12 1 H -0.000057 -0.045355 -0.045355 0.004380 0.380281 0.004380 2 H 0.002079 0.342418 0.002079 -0.029167 -0.029167 0.001016 3 H -0.045355 -0.045355 -0.000057 0.380281 0.004380 0.004380 4 H 0.342418 0.002079 0.002079 -0.029167 0.001016 -0.029167 5 H -0.045355 -0.000057 -0.045355 0.004380 0.004380 0.380281 6 H 0.002079 0.002079 0.342418 0.001016 -0.029167 -0.029167 7 N 6.286965 -0.020944 -0.020944 0.479215 -0.022873 0.479215 8 N -0.020944 6.286965 -0.020944 0.479215 0.479215 -0.022873 9 N -0.020944 -0.020944 6.286965 -0.022873 0.479215 0.479215 10 B 0.479215 0.479215 -0.022873 3.484308 -0.011210 -0.011210 11 B -0.022873 0.479215 0.479215 -0.011210 3.484308 -0.011210 12 B 0.479215 -0.022873 0.479215 -0.011210 -0.011210 3.484308 Mulliken charges: 1 1 H -0.085302 2 H 0.250911 3 H -0.085302 4 H 0.250911 5 H -0.085302 6 H 0.250911 7 N -0.436441 8 N -0.436441 9 N -0.436441 10 B 0.270833 11 B 0.270833 12 B 0.270833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185530 8 N -0.185530 9 N -0.185530 10 B 0.185530 11 B 0.185530 12 B 0.185530 Electronic spatial extent (au): = 458.7043 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= -32.3449 YY= -32.3449 ZZ= -36.4060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3537 YY= 1.3537 ZZ= -2.7074 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 15.9082 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.9082 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5919 YYYY= -278.5919 ZZZZ= -35.7185 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8640 XXZZ= -58.7354 YYZZ= -58.7354 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.014962071797D+02 E-N=-9.674810450063D+02 KE= 2.408026578861D+02 Symmetry A1 KE= 1.514415488035D+02 Symmetry A2 KE= 2.965031715365D+00 Symmetry B1 KE= 8.114684683877D+01 Symmetry B2 KE= 5.249230528493D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.058762155 0.000000000 2 1 0.053806556 -0.031065229 0.000000000 3 1 -0.050889519 -0.029381077 0.000000000 4 1 0.000000000 0.062130459 0.000000000 5 1 0.050889519 -0.029381077 0.000000000 6 1 -0.053806555 -0.031065230 0.000000000 7 7 0.000000000 -0.070607101 0.000000000 8 7 -0.061147543 0.035303550 0.000000000 9 7 0.061147543 0.035303551 0.000000000 10 5 0.004048597 0.002337459 0.000000000 11 5 0.000000000 -0.004674917 0.000000000 12 5 -0.004048597 0.002337459 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070607101 RMS 0.032042163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062130459 RMS 0.023180365 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 --- 0.02286 0.02286 0.02286 0.02286 0.02286 Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33733 0.33733 Eigenvalues --- 0.33733 0.33735 0.33735 0.33735 0.42107 Eigenvalues --- 0.42107 0.46447 0.46447 0.46447 0.46447 RFO step: Lambda=-6.91445353D-02 EMin= 2.28623906D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04847263 RMS(Int)= 0.00021372 Iteration 2 RMS(Cart)= 0.00021807 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.94D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07780 0.05876 0.00000 0.10586 0.10586 2.18367 R2 2.07784 -0.06213 0.00000 -0.11194 -0.11194 1.96590 R3 2.07780 0.05876 0.00000 0.10586 0.10586 2.18367 R4 2.07784 -0.06213 0.00000 -0.11194 -0.11194 1.96590 R5 2.07780 0.05876 0.00000 0.10586 0.10586 2.18367 R6 2.07784 -0.06213 0.00000 -0.11194 -0.11194 1.96590 R7 2.63631 0.03128 0.00000 0.04293 0.04293 2.67924 R8 2.63631 0.03128 0.00000 0.04293 0.04293 2.67924 R9 2.63631 0.03128 0.00000 0.04293 0.04293 2.67924 R10 2.63631 0.03128 0.00000 0.04293 0.04293 2.67924 R11 2.63631 0.03128 0.00000 0.04293 0.04293 2.67924 R12 2.63631 0.03128 0.00000 0.04293 0.04293 2.67924 A1 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A2 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A3 2.09441 0.01157 0.00000 0.02930 0.02930 2.12371 A4 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A5 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A6 2.09441 0.01157 0.00000 0.02930 0.02930 2.12371 A7 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A8 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A9 2.09441 0.01157 0.00000 0.02930 0.02930 2.12371 A10 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A11 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A12 2.09438 -0.01157 0.00000 -0.02930 -0.02930 2.06508 A13 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A14 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A15 2.09438 -0.01157 0.00000 -0.02930 -0.02930 2.06508 A16 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A17 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A18 2.09438 -0.01157 0.00000 -0.02930 -0.02930 2.06508 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 0.062130 0.000015 NO RMS Force 0.023180 0.000010 NO Maximum Displacement 0.171173 0.000060 NO RMS Displacement 0.048546 0.000040 NO Predicted change in Energy=-3.520667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.585187 0.000000 2 1 0 -2.118254 1.222975 0.000000 3 1 0 -2.238837 -1.292593 0.000000 4 1 0 0.000000 -2.445950 0.000000 5 1 0 2.238837 -1.292593 0.000000 6 1 0 2.118254 1.222975 0.000000 7 7 0 0.000000 -1.405642 0.000000 8 7 0 -1.217321 0.702821 0.000000 9 7 0 1.217321 0.702821 0.000000 10 5 0 -1.238104 -0.714819 0.000000 11 5 0 0.000000 1.429639 0.000000 12 5 0 1.238104 -0.714819 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518457 0.000000 3 H 4.477675 2.518457 0.000000 4 H 5.031136 4.236509 2.518457 0.000000 5 H 4.477675 5.031136 4.477675 2.518457 0.000000 6 H 2.518457 4.236509 5.031136 4.236509 2.518457 7 N 3.990828 3.375889 2.241690 1.040308 2.241690 8 N 2.241690 1.040308 2.241690 3.375889 3.990828 9 N 2.241690 3.375889 3.990828 3.375889 2.241690 10 B 3.524619 2.128312 1.155548 2.128312 3.524619 11 B 1.155548 2.128312 3.524619 3.875588 3.524619 12 B 3.524619 3.875588 3.524619 2.128312 1.155548 6 7 8 9 10 6 H 0.000000 7 N 3.375889 0.000000 8 N 3.375889 2.434643 0.000000 9 N 1.040308 2.434643 2.434643 0.000000 10 B 3.875588 1.417793 1.417793 2.835280 0.000000 11 B 2.128312 2.835280 1.417793 1.417793 2.476207 12 B 2.128312 1.417793 2.835280 1.417793 2.476207 11 12 11 B 0.000000 12 B 2.476207 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 -2.585187 0.000000 2 1 0 -2.118254 -1.222975 0.000000 3 1 0 -2.238837 1.292593 0.000000 4 1 0 0.000000 2.445950 0.000000 5 1 0 2.238837 1.292593 0.000000 6 1 0 2.118254 -1.222975 0.000000 7 7 0 0.000000 1.405642 0.000000 8 7 0 -1.217321 -0.702821 0.000000 9 7 0 1.217321 -0.702821 0.000000 10 5 0 -1.238104 0.714819 0.000000 11 5 0 0.000000 -1.429639 0.000000 12 5 0 1.238104 0.714819 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3535178 5.3535178 2.6767589 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 199.1073740585 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\jjs312\Desktop\Y3 Inorg comput\aromaticity\borazine\JS_borazine_opt_631g.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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678839507 A.U. after 11 cycles NFock= 11 Conv=0.48D-09 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.021130176 0.000000000 2 1 0.022060886 -0.012736859 0.000000000 3 1 -0.018299269 -0.010565088 0.000000000 4 1 0.000000000 0.025473717 0.000000000 5 1 0.018299269 -0.010565088 0.000000000 6 1 -0.022060886 -0.012736859 0.000000000 7 7 0.000000000 -0.026907961 0.000000000 8 7 -0.023302978 0.013453981 0.000000000 9 7 0.023302978 0.013453981 0.000000000 10 5 0.001312897 0.000758001 0.000000000 11 5 0.000000000 -0.001516003 0.000000000 12 5 -0.001312897 0.000758001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026907961 RMS 0.012321158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025473717 RMS 0.008762885 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.02286 Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22174 0.32692 0.33733 Eigenvalues --- 0.33733 0.33735 0.33735 0.34826 0.42221 Eigenvalues --- 0.42221 0.46447 0.46447 0.46447 0.46927 RFO step: Lambda=-1.63898337D-04 EMin= 2.28623906D-02 Quartic linear search produced a step of 0.59619. Iteration 1 RMS(Cart)= 0.02876336 RMS(Int)= 0.00007138 Iteration 2 RMS(Cart)= 0.00007752 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.90D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18367 0.02113 0.06312 -0.00519 0.05793 2.24160 R2 1.96590 -0.02547 -0.06674 -0.00933 -0.07607 1.88983 R3 2.18367 0.02113 0.06312 -0.00519 0.05793 2.24160 R4 1.96590 -0.02547 -0.06674 -0.00933 -0.07607 1.88983 R5 2.18367 0.02113 0.06312 -0.00519 0.05793 2.24160 R6 1.96590 -0.02547 -0.06674 -0.00933 -0.07607 1.88983 R7 2.67924 0.01060 0.02560 -0.00408 0.02151 2.70075 R8 2.67924 0.01060 0.02560 -0.00408 0.02151 2.70075 R9 2.67924 0.01060 0.02560 -0.00408 0.02151 2.70075 R10 2.67924 0.01060 0.02560 -0.00408 0.02151 2.70075 R11 2.67924 0.01060 0.02560 -0.00408 0.02151 2.70075 R12 2.67924 0.01060 0.02560 -0.00408 0.02151 2.70075 A1 2.07974 -0.00227 -0.00874 -0.00052 -0.00926 2.07048 A2 2.07974 -0.00227 -0.00874 -0.00052 -0.00926 2.07048 A3 2.12371 0.00455 0.01747 0.00105 0.01852 2.14223 A4 2.07974 -0.00227 -0.00874 -0.00052 -0.00926 2.07048 A5 2.07974 -0.00227 -0.00874 -0.00052 -0.00926 2.07048 A6 2.12371 0.00455 0.01747 0.00105 0.01852 2.14223 A7 2.07974 -0.00227 -0.00874 -0.00052 -0.00926 2.07048 A8 2.07974 -0.00227 -0.00874 -0.00052 -0.00926 2.07048 A9 2.12371 0.00455 0.01747 0.00105 0.01852 2.14223 A10 2.10905 0.00227 0.00874 0.00052 0.00926 2.11831 A11 2.10905 0.00227 0.00874 0.00052 0.00926 2.11831 A12 2.06508 -0.00455 -0.01747 -0.00105 -0.01852 2.04656 A13 2.10905 0.00227 0.00874 0.00052 0.00926 2.11831 A14 2.10905 0.00227 0.00874 0.00052 0.00926 2.11831 A15 2.06508 -0.00455 -0.01747 -0.00105 -0.01852 2.04656 A16 2.10905 0.00227 0.00874 0.00052 0.00926 2.11831 A17 2.10905 0.00227 0.00874 0.00052 0.00926 2.11831 A18 2.06508 -0.00455 -0.01747 -0.00105 -0.01852 2.04656 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025474 0.000015 NO RMS Force 0.008763 0.000010 NO Maximum Displacement 0.093573 0.000060 NO RMS Displacement 0.028790 0.000040 NO Predicted change in Energy=-5.941926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.634704 0.000000 2 1 0 -2.086331 1.204544 0.000000 3 1 0 -2.281720 -1.317352 0.000000 4 1 0 0.000000 -2.409087 0.000000 5 1 0 2.281720 -1.317352 0.000000 6 1 0 2.086331 1.204544 0.000000 7 7 0 0.000000 -1.409032 0.000000 8 7 0 -1.220257 0.704516 0.000000 9 7 0 1.220257 0.704516 0.000000 10 5 0 -1.254439 -0.724251 0.000000 11 5 0 0.000000 1.448501 0.000000 12 5 0 1.254439 -0.724251 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529453 0.000000 3 H 4.563440 2.529453 0.000000 4 H 5.043791 4.172662 2.529453 0.000000 5 H 4.563440 5.043791 4.563440 2.529453 0.000000 6 H 2.529453 4.172662 5.043791 4.172662 2.529453 7 N 4.043736 3.344182 2.283561 1.000055 2.283561 8 N 2.283561 1.000055 2.283561 3.344182 4.043736 9 N 2.283561 3.344182 4.043736 3.344182 2.283561 10 B 3.585553 2.100546 1.186202 2.100546 3.585553 11 B 1.186202 2.100546 3.585553 3.857589 3.585553 12 B 3.585553 3.857589 3.585553 2.100546 1.186202 6 7 8 9 10 6 H 0.000000 7 N 3.344182 0.000000 8 N 3.344182 2.440515 0.000000 9 N 1.000055 2.440515 2.440515 0.000000 10 B 3.857589 1.429175 1.429175 2.857533 0.000000 11 B 2.100546 2.857533 1.429175 1.429175 2.508878 12 B 2.100546 1.429175 2.857533 1.429175 2.508878 11 12 11 B 0.000000 12 B 2.508878 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 -2.634704 0.000000 2 1 0 -2.086331 -1.204544 0.000000 3 1 0 -2.281720 1.317352 0.000000 4 1 0 0.000000 2.409087 0.000000 5 1 0 2.281720 1.317352 0.000000 6 1 0 2.086331 -1.204544 0.000000 7 7 0 0.000000 1.409032 0.000000 8 7 0 -1.220257 -0.704516 0.000000 9 7 0 1.220257 -0.704516 0.000000 10 5 0 -1.254439 0.724251 0.000000 11 5 0 0.000000 -1.448501 0.000000 12 5 0 1.254439 0.724251 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2853714 5.2853714 2.6426857 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 198.1659419999 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.81D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jjs312\Desktop\Y3 Inorg comput\aromaticity\borazine\JS_borazine_opt_631g.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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684238868 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.004329620 0.000000000 2 1 -0.007643229 0.004412820 0.000000000 3 1 -0.003749561 -0.002164810 0.000000000 4 1 0.000000000 -0.008825641 0.000000000 5 1 0.003749561 -0.002164810 0.000000000 6 1 0.007643229 0.004412820 0.000000000 7 7 0.000000000 0.008198137 0.000000000 8 7 0.007099795 -0.004099069 0.000000000 9 7 -0.007099795 -0.004099069 0.000000000 10 5 0.002222351 0.001283075 0.000000000 11 5 0.000000000 -0.002566149 0.000000000 12 5 -0.002222351 0.001283075 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008825641 RMS 0.003768644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008825641 RMS 0.002354070 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.40D-03 DEPred=-5.94D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4736D-01 Trust test= 9.09D-01 RLast= 1.82D-01 DXMaxT set to 5.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.02286 Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21825 0.22000 0.22000 0.29902 0.33733 Eigenvalues --- 0.33733 0.33735 0.33735 0.42276 0.42276 Eigenvalues --- 0.43424 0.46105 0.46447 0.46447 0.46447 RFO step: Lambda=-6.81828786D-04 EMin= 2.28623906D-02 Quartic linear search produced a step of -0.07942. Iteration 1 RMS(Cart)= 0.00721799 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.91D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R2 1.88983 0.00883 0.00604 0.01409 0.02014 1.90997 R3 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R4 1.88983 0.00883 0.00604 0.01409 0.02014 1.90997 R5 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R6 1.88983 0.00883 0.00604 0.01409 0.02014 1.90997 R7 2.70075 0.00120 -0.00171 0.00534 0.00363 2.70438 R8 2.70075 0.00120 -0.00171 0.00534 0.00363 2.70438 R9 2.70075 0.00120 -0.00171 0.00534 0.00363 2.70438 R10 2.70075 0.00120 -0.00171 0.00534 0.00363 2.70438 R11 2.70075 0.00120 -0.00171 0.00534 0.00363 2.70438 R12 2.70075 0.00120 -0.00171 0.00534 0.00363 2.70438 A1 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A2 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A3 2.14223 0.00027 -0.00147 0.00377 0.00230 2.14453 A4 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A5 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A6 2.14223 0.00027 -0.00147 0.00377 0.00230 2.14453 A7 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A8 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A9 2.14223 0.00027 -0.00147 0.00377 0.00230 2.14453 A10 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A11 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A12 2.04656 -0.00027 0.00147 -0.00377 -0.00230 2.04426 A13 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A14 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A15 2.04656 -0.00027 0.00147 -0.00377 -0.00230 2.04426 A16 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A17 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A18 2.04656 -0.00027 0.00147 -0.00377 -0.00230 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 0.008826 0.000015 NO RMS Force 0.002354 0.000010 NO Maximum Displacement 0.021845 0.000060 NO RMS Displacement 0.007217 0.000040 NO Predicted change in Energy=-3.833800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645656 0.000000 2 1 0 -2.096342 1.210323 0.000000 3 1 0 -2.291206 -1.322828 0.000000 4 1 0 0.000000 -2.420647 0.000000 5 1 0 2.291206 -1.322828 0.000000 6 1 0 2.096342 1.210324 0.000000 7 7 0 0.000000 -1.409937 0.000000 8 7 0 -1.221041 0.704968 0.000000 9 7 0 1.221041 0.704968 0.000000 10 5 0 -1.256912 -0.725678 0.000000 11 5 0 0.000000 1.451357 0.000000 12 5 0 1.256912 -0.725678 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540636 0.000000 3 H 4.582411 2.540636 0.000000 4 H 5.066303 4.192684 2.540636 0.000000 5 H 4.582411 5.066303 4.582411 2.540636 0.000000 6 H 2.540636 4.192684 5.066303 4.192684 2.540636 7 N 4.055593 3.355654 2.292861 1.010710 2.292861 8 N 2.292861 1.010710 2.292861 3.355654 4.055593 9 N 2.292861 3.355654 4.055593 3.355654 2.292861 10 B 3.598017 2.110153 1.194299 2.110153 3.598017 11 B 1.194299 2.110153 3.598017 3.872004 3.598017 12 B 3.598017 3.872004 3.598017 2.110153 1.194299 6 7 8 9 10 6 H 0.000000 7 N 3.355654 0.000000 8 N 3.355654 2.442082 0.000000 9 N 1.010710 2.442082 2.442082 0.000000 10 B 3.872004 1.431096 1.431096 2.861293 0.000000 11 B 2.110153 2.861293 1.431096 1.431096 2.513824 12 B 2.110153 1.431096 2.861293 1.431096 2.513824 11 12 11 B 0.000000 12 B 2.513824 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 -2.645656 0.000000 2 1 0 -2.096342 -1.210323 0.000000 3 1 0 -2.291206 1.322828 0.000000 4 1 0 0.000000 2.420647 0.000000 5 1 0 2.291206 1.322828 0.000000 6 1 0 2.096342 -1.210323 0.000000 7 7 0 0.000000 1.409937 0.000000 8 7 0 -1.221041 -0.704968 0.000000 9 7 0 1.221041 -0.704968 0.000000 10 5 0 -1.256912 0.725678 0.000000 11 5 0 0.000000 -1.451357 0.000000 12 5 0 1.256912 0.725678 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654293 5.2654293 2.6327146 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 197.6841135266 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\jjs312\Desktop\Y3 Inorg comput\aromaticity\borazine\JS_borazine_opt_631g.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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684594250 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.000370823 0.000000000 2 1 0.000774025 -0.000446883 0.000000000 3 1 -0.000321142 -0.000185411 0.000000000 4 1 0.000000000 0.000893767 0.000000000 5 1 0.000321142 -0.000185411 0.000000000 6 1 -0.000774025 -0.000446883 0.000000000 7 7 0.000000000 -0.000458869 0.000000000 8 7 -0.000397393 0.000229435 0.000000000 9 7 0.000397393 0.000229435 0.000000000 10 5 0.000625618 0.000361200 0.000000000 11 5 0.000000000 -0.000722401 0.000000000 12 5 -0.000625618 0.000361200 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893767 RMS 0.000372911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893767 RMS 0.000263234 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.55D-04 DEPred=-3.83D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.2054D-01 1.3567D-01 Trust test= 9.27D-01 RLast= 4.52D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.02286 Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21590 0.22000 0.22000 0.27736 0.33733 Eigenvalues --- 0.33733 0.33735 0.33735 0.42285 0.42285 Eigenvalues --- 0.46322 0.46447 0.46447 0.46447 0.49208 RFO step: Lambda=-5.50901727D-06 EMin= 2.28623906D-02 Quartic linear search produced a step of -0.05710. Iteration 1 RMS(Cart)= 0.00069464 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.07D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25690 0.00037 -0.00087 0.00207 0.00119 2.25809 R2 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R3 2.25690 0.00037 -0.00087 0.00207 0.00119 2.25809 R4 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R5 2.25690 0.00037 -0.00087 0.00207 0.00119 2.25809 R6 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R7 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R8 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R9 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R10 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R11 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R12 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 A1 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A2 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A3 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A4 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A5 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A6 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A7 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A8 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A9 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A10 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A11 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A12 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A13 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A14 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A15 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A16 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A17 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A18 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 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 0.000894 0.000015 NO RMS Force 0.000263 0.000010 NO Maximum Displacement 0.002681 0.000060 NO RMS Displacement 0.000695 0.000040 NO Predicted change in Energy=-4.028573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645900 0.000000 2 1 0 -2.095113 1.209614 0.000000 3 1 0 -2.291417 -1.322950 0.000000 4 1 0 0.000000 -2.419228 0.000000 5 1 0 2.291417 -1.322950 0.000000 6 1 0 2.095113 1.209614 0.000000 7 7 0 0.000000 -1.409479 0.000000 8 7 0 -1.220645 0.704739 0.000000 9 7 0 1.220645 0.704739 0.000000 10 5 0 -1.256575 -0.725484 0.000000 11 5 0 0.000000 1.450968 0.000000 12 5 0 1.256575 -0.725484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.582833 2.540161 0.000000 4 H 5.065128 4.190227 2.540161 0.000000 5 H 4.582833 5.065128 4.582833 2.540161 0.000000 6 H 2.540161 4.190227 5.065128 4.190227 2.540161 7 N 4.055379 3.353975 2.293050 1.009750 2.293050 8 N 2.293050 1.009750 2.293050 3.353975 4.055379 9 N 2.293050 3.353975 4.055379 3.353975 2.293050 10 B 3.597945 2.108969 1.194932 2.108969 3.597945 11 B 1.194932 2.108969 3.597945 3.870197 3.597945 12 B 3.597945 3.870197 3.597945 2.108969 1.194932 6 7 8 9 10 6 H 0.000000 7 N 3.353975 0.000000 8 N 3.353975 2.441289 0.000000 9 N 1.009750 2.441289 2.441289 0.000000 10 B 3.870197 1.430675 1.430675 2.860447 0.000000 11 B 2.108969 2.860447 1.430675 1.430675 2.513150 12 B 2.108969 1.430675 2.860447 1.430675 2.513150 11 12 11 B 0.000000 12 B 2.513150 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.645900 0.000000 2 1 0 -2.095113 -1.209614 0.000000 3 1 0 -2.291417 1.322950 0.000000 4 1 0 0.000000 2.419228 0.000000 5 1 0 2.291417 1.322950 0.000000 6 1 0 2.095113 -1.209614 0.000000 7 7 0 0.000000 1.409479 0.000000 8 7 0 -1.220645 -0.704739 0.000000 9 7 0 1.220645 -0.704739 0.000000 10 5 0 -1.256575 0.725484 0.000000 11 5 0 0.000000 -1.450968 0.000000 12 5 0 1.256575 0.725484 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684021 5.2684021 2.6342011 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 197.7426793594 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\jjs312\Desktop\Y3 Inorg comput\aromaticity\borazine\JS_borazine_opt_631g.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. SCF Done: E(RB3LYP) = -242.684598699 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000085195 0.000000000 2 1 0.000028979 -0.000016731 0.000000000 3 1 -0.000073781 -0.000042598 0.000000000 4 1 0.000000000 0.000033463 0.000000000 5 1 0.000073781 -0.000042598 0.000000000 6 1 -0.000028979 -0.000016731 0.000000000 7 7 0.000000000 -0.000015260 0.000000000 8 7 -0.000013215 0.000007630 0.000000000 9 7 0.000013215 0.000007630 0.000000000 10 5 0.000174592 0.000100801 0.000000000 11 5 0.000000000 -0.000201602 0.000000000 12 5 -0.000174592 0.000100801 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201602 RMS 0.000064067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085195 RMS 0.000032792 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.45D-06 DEPred=-4.03D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 9.2054D-01 1.2752D-02 Trust test= 1.10D+00 RLast= 4.25D-03 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.02286 Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21786 0.22000 0.22000 0.25884 0.33733 Eigenvalues --- 0.33733 0.33735 0.33735 0.42283 0.42283 Eigenvalues --- 0.43438 0.46447 0.46447 0.46447 0.49711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.02883061D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10827 -0.10827 Iteration 1 RMS(Cart)= 0.00007461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.77D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R2 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R3 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R4 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R5 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R6 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R7 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R8 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R9 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R10 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R11 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R12 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 A1 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A2 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A3 2.14463 -0.00002 0.00001 -0.00013 -0.00012 2.14451 A4 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A5 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A6 2.14463 -0.00002 0.00001 -0.00013 -0.00012 2.14451 A7 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A8 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A9 2.14463 -0.00002 0.00001 -0.00013 -0.00012 2.14451 A10 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A11 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A12 2.04416 0.00002 -0.00001 0.00013 0.00012 2.04428 A13 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A14 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A15 2.04416 0.00002 -0.00001 0.00013 0.00012 2.04428 A16 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A17 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A18 2.04416 0.00002 -0.00001 0.00013 0.00012 2.04428 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000085 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000251 0.000060 NO RMS Displacement 0.000075 0.000040 NO Predicted change in Energy=-9.283282D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645942 0.000000 2 1 0 -2.095039 1.209571 0.000000 3 1 0 -2.291453 -1.322971 0.000000 4 1 0 0.000000 -2.419143 0.000000 5 1 0 2.291453 -1.322971 0.000000 6 1 0 2.095039 1.209571 0.000000 7 7 0 0.000000 -1.409444 0.000000 8 7 0 -1.220614 0.704722 0.000000 9 7 0 1.220614 0.704722 0.000000 10 5 0 -1.256460 -0.725418 0.000000 11 5 0 0.000000 1.450835 0.000000 12 5 0 1.256460 -0.725418 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540148 0.000000 3 H 4.582906 2.540148 0.000000 4 H 5.065085 4.190078 2.540148 0.000000 5 H 4.582906 5.065085 4.582906 2.540148 0.000000 6 H 2.540148 4.190078 5.065085 4.190078 2.540148 7 N 4.055386 3.353868 2.293084 1.009699 2.293084 8 N 2.293084 1.009699 2.293084 3.353868 4.055386 9 N 2.293084 3.353868 4.055386 3.353868 2.293084 10 B 3.597883 2.108885 1.195107 2.108885 3.597883 11 B 1.195107 2.108885 3.597883 3.869978 3.597883 12 B 3.597883 3.869978 3.597883 2.108885 1.195107 6 7 8 9 10 6 H 0.000000 7 N 3.353868 0.000000 8 N 3.353868 2.441228 0.000000 9 N 1.009699 2.441228 2.441228 0.000000 10 B 3.869978 1.430589 1.430589 2.860279 0.000000 11 B 2.108885 2.860279 1.430589 1.430589 2.512920 12 B 2.108885 1.430589 2.860279 1.430589 2.512920 11 12 11 B 0.000000 12 B 2.512920 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.645942 0.000000 2 1 0 -2.095039 -1.209571 0.000000 3 1 0 -2.291453 1.322971 0.000000 4 1 0 0.000000 2.419143 0.000000 5 1 0 2.291453 1.322971 0.000000 6 1 0 2.095039 -1.209571 0.000000 7 7 0 0.000000 1.409444 0.000000 8 7 0 -1.220614 -0.704722 0.000000 9 7 0 1.220614 -0.704722 0.000000 10 5 0 -1.256460 0.725418 0.000000 11 5 0 0.000000 -1.450835 0.000000 12 5 0 1.256460 0.725418 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688819 5.2688819 2.6344409 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 197.7508843012 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\jjs312\Desktop\Y3 Inorg comput\aromaticity\borazine\JS_borazine_opt_631g.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. SCF Done: E(RB3LYP) = -242.684598802 A.U. after 7 cycles NFock= 7 Conv=0.88D-10 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000008522 0.000000000 2 1 -0.000007084 0.000004090 0.000000000 3 1 -0.000007381 -0.000004261 0.000000000 4 1 0.000000000 -0.000008180 0.000000000 5 1 0.000007381 -0.000004261 0.000000000 6 1 0.000007084 0.000004090 0.000000000 7 7 0.000000000 -0.000006259 0.000000000 8 7 -0.000005420 0.000003129 0.000000000 9 7 0.000005420 0.000003129 0.000000000 10 5 0.000027364 0.000015799 0.000000000 11 5 0.000000000 -0.000031598 0.000000000 12 5 -0.000027364 0.000015799 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031598 RMS 0.000009904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009658 RMS 0.000005063 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.03D-07 DEPred=-9.28D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.97D-04 DXMaxT set to 5.47D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.02286 Eigenvalues --- 0.02286 0.02286 0.02286 0.02286 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19354 0.22000 0.22000 0.25332 0.33733 Eigenvalues --- 0.33733 0.33735 0.33735 0.42282 0.42282 Eigenvalues --- 0.43891 0.46447 0.46447 0.46447 0.49174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.25313 -0.27983 0.02670 Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.99D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R2 1.90805 0.00001 0.00002 -0.00001 0.00001 1.90807 R3 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R4 1.90805 0.00001 0.00002 -0.00001 0.00001 1.90807 R5 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R6 1.90805 0.00001 0.00002 -0.00001 0.00001 1.90807 R7 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 R8 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 R9 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 R10 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 R11 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 R12 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70341 A1 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A2 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A3 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14446 A4 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A5 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A6 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14446 A7 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A8 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A9 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14446 A10 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A11 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A12 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A13 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A14 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A15 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A16 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A17 2.11945 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A18 2.04428 0.00001 0.00003 0.00002 0.00005 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 0.000010 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000056 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-3.032755D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.1951 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,10) 1.1951 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,12) 1.1951 -DE/DX = 0.0 ! ! R6 R(6,9) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,11) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(4,7,10) 118.5642 -DE/DX = 0.0 ! ! A2 A(4,7,12) 118.5642 -DE/DX = 0.0 ! ! A3 A(10,7,12) 122.8716 -DE/DX = 0.0 ! ! A4 A(2,8,10) 118.5642 -DE/DX = 0.0 ! ! A5 A(2,8,11) 118.5642 -DE/DX = 0.0 ! ! A6 A(10,8,11) 122.8716 -DE/DX = 0.0 ! ! A7 A(6,9,11) 118.5642 -DE/DX = 0.0 ! ! A8 A(6,9,12) 118.5642 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8716 -DE/DX = 0.0 ! ! A10 A(3,10,7) 121.4358 -DE/DX = 0.0 ! ! A11 A(3,10,8) 121.4358 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1284 -DE/DX = 0.0 ! ! A13 A(1,11,8) 121.4358 -DE/DX = 0.0 ! ! A14 A(1,11,9) 121.4358 -DE/DX = 0.0 ! ! A15 A(8,11,9) 117.1284 -DE/DX = 0.0 ! ! A16 A(5,12,7) 121.4358 -DE/DX = 0.0 ! ! A17 A(5,12,9) 121.4358 -DE/DX = 0.0 ! ! A18 A(7,12,9) 117.1284 -DE/DX = 0.0 ! ! D1 D(4,7,10,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(12,7,10,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(4,7,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,7,12,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0 -DE/DX = 0.0 ! ! D9 D(2,8,10,3) 0.0 -DE/DX = 0.0 ! ! D10 D(2,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(11,8,10,3) 180.0 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,8,11,1) 0.0 -DE/DX = 0.0 ! ! D14 D(2,8,11,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,11,1) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.0 -DE/DX = 0.0 ! ! D17 D(6,9,11,1) 0.0 -DE/DX = 0.0 ! ! D18 D(6,9,11,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,1) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.0 -DE/DX = 0.0 ! ! D21 D(6,9,12,5) 0.0 -DE/DX = 0.0 ! ! D22 D(6,9,12,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645942 0.000000 2 1 0 -2.095039 1.209571 0.000000 3 1 0 -2.291453 -1.322971 0.000000 4 1 0 0.000000 -2.419143 0.000000 5 1 0 2.291453 -1.322971 0.000000 6 1 0 2.095039 1.209571 0.000000 7 7 0 0.000000 -1.409444 0.000000 8 7 0 -1.220614 0.704722 0.000000 9 7 0 1.220614 0.704722 0.000000 10 5 0 -1.256460 -0.725418 0.000000 11 5 0 0.000000 1.450835 0.000000 12 5 0 1.256460 -0.725418 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540148 0.000000 3 H 4.582906 2.540148 0.000000 4 H 5.065085 4.190078 2.540148 0.000000 5 H 4.582906 5.065085 4.582906 2.540148 0.000000 6 H 2.540148 4.190078 5.065085 4.190078 2.540148 7 N 4.055386 3.353868 2.293084 1.009699 2.293084 8 N 2.293084 1.009699 2.293084 3.353868 4.055386 9 N 2.293084 3.353868 4.055386 3.353868 2.293084 10 B 3.597883 2.108885 1.195107 2.108885 3.597883 11 B 1.195107 2.108885 3.597883 3.869978 3.597883 12 B 3.597883 3.869978 3.597883 2.108885 1.195107 6 7 8 9 10 6 H 0.000000 7 N 3.353868 0.000000 8 N 3.353868 2.441228 0.000000 9 N 1.009699 2.441228 2.441228 0.000000 10 B 3.869978 1.430589 1.430589 2.860279 0.000000 11 B 2.108885 2.860279 1.430589 1.430589 2.512920 12 B 2.108885 1.430589 2.860279 1.430589 2.512920 11 12 11 B 0.000000 12 B 2.512920 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.645942 0.000000 2 1 0 -2.095039 -1.209571 0.000000 3 1 0 -2.291453 1.322971 0.000000 4 1 0 0.000000 2.419143 0.000000 5 1 0 2.291453 1.322971 0.000000 6 1 0 2.095039 -1.209571 0.000000 7 7 0 0.000000 1.409444 0.000000 8 7 0 -1.220614 -0.704722 0.000000 9 7 0 1.220614 -0.704722 0.000000 10 5 0 -1.256460 0.725418 0.000000 11 5 0 0.000000 -1.450835 0.000000 12 5 0 1.256460 0.725418 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688819 5.2688819 2.6344409 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?B) (?C) (?D) (?D) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?A) (?A) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43403 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31992 -0.31992 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45504 0.45504 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55308 0.55308 0.63682 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88029 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07217 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12897 1.20963 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30853 1.30853 1.31025 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49849 1.66277 1.74479 1.74479 Alpha virt. eigenvalues -- 1.80268 1.80268 1.84801 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98904 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32506 2.33075 2.33075 2.34720 Alpha virt. eigenvalues -- 2.34720 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47257 2.49612 2.49612 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73529 2.90046 2.90046 Alpha virt. eigenvalues -- 2.90131 3.11331 3.14806 3.14806 3.15227 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56575 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02041 4.16627 4.16627 4.31311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779618 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455262 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779618 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455262 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779618 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455262 7 N -0.000062 0.002242 -0.037327 0.356212 -0.037327 0.002242 8 N -0.037327 0.356212 -0.037327 0.002242 -0.000062 0.002242 9 N -0.037327 0.002242 -0.000062 0.002242 -0.037327 0.356212 10 B 0.002908 -0.030046 0.383122 -0.030046 0.002908 0.000833 11 B 0.383122 -0.030046 0.002908 0.000833 0.002908 -0.030046 12 B 0.002908 0.000833 0.002908 -0.030046 0.383122 -0.030046 7 8 9 10 11 12 1 H -0.000062 -0.037327 -0.037327 0.002908 0.383122 0.002908 2 H 0.002242 0.356212 0.002242 -0.030046 -0.030046 0.000833 3 H -0.037327 -0.037327 -0.000062 0.383122 0.002908 0.002908 4 H 0.356212 0.002242 0.002242 -0.030046 0.000833 -0.030046 5 H -0.037327 -0.000062 -0.037327 0.002908 0.002908 0.383122 6 H 0.002242 0.002242 0.356212 0.000833 -0.030046 -0.030046 7 N 6.334877 -0.026627 -0.026627 0.460196 -0.017050 0.460196 8 N -0.026627 6.334877 -0.026627 0.460196 0.460196 -0.017050 9 N -0.026627 -0.026627 6.334877 -0.017050 0.460196 0.460196 10 B 0.460196 0.460196 -0.017050 3.477722 -0.009025 -0.009025 11 B -0.017050 0.460196 0.460196 -0.009025 3.477722 -0.009025 12 B 0.460196 -0.017050 0.460196 -0.009025 -0.009025 3.477722 Mulliken charges: 1 1 H -0.086761 2 H 0.250399 3 H -0.086761 4 H 0.250399 5 H -0.086761 6 H 0.250399 7 N -0.470945 8 N -0.470945 9 N -0.470945 10 B 0.307307 11 B 0.307307 12 B 0.307307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220546 8 N -0.220546 9 N -0.220546 10 B 0.220546 11 B 0.220546 12 B 0.220546 Electronic spatial extent (au): = 476.2366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2455 YY= -33.2455 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1920 ZZ= -2.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3965 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3965 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8710 YYYY= -303.8710 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7535 YYZZ= -61.7535 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977508843012D+02 E-N=-9.595040601179D+02 KE= 2.403803066852D+02 Symmetry A1 KE= 1.512551823459D+02 Symmetry A2 KE= 2.950926088519D+00 Symmetry B1 KE= 8.093704268228D+01 Symmetry B2 KE= 5.237155568421D+00 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|JJS312|09 -Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9||borazine optimization||0,1|H,-0.0000000087 ,2.6459423025,0.|H,-2.0950390262,1.2095713377,0.|H,-2.2914532455,-1.32 2971157,0.|H,0.000000008,-2.4191426857,0.|H,2.2914532542,-1.3229711419 ,0.|H,2.0950390182,1.2095713515,0.|N,0.0000000046,-1.4094438665,0.|N,- 1.220614197,0.704721931,0.|N,1.2206141923,0.7047219391,0.|B,-1.2564600 953,-0.7254175786,0.|B,-0.0000000048,1.4508351525,0.|B,1.2564601001,-0 .7254175703,0.||Version=EM64W-G09RevD.01|HF=-242.6845988|RMSD=8.834e-0 11|RMSF=9.904e-006|Dipole=0.,0.,0.|Quadrupole=0.886188,0.886188,-1.772 3759,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 18:14:34 2015.