Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4312. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Borazine\jg2710_borazine_opt.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=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; ------------------- jg2710_borazine_opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.4946 0. H -2.16038 1.2473 0. H -2.16038 -1.2473 0. H 0. -2.4946 0. H 2.16038 -1.2473 0. H 2.16038 1.2473 0. B 0. -1.39508 0. B 1.20817 0.69754 0. B -1.20817 0.69754 0. N 1.20811 -0.6975 0. N 0. 1.395 0. N -1.20811 -0.6975 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0996 estimate D2E/DX2 ! ! R2 R(2,9) 1.0995 estimate D2E/DX2 ! ! R3 R(3,12) 1.0996 estimate D2E/DX2 ! ! R4 R(4,7) 1.0995 estimate D2E/DX2 ! ! R5 R(5,10) 1.0996 estimate D2E/DX2 ! ! R6 R(6,8) 1.0995 estimate D2E/DX2 ! ! R7 R(7,10) 1.395 estimate D2E/DX2 ! ! R8 R(7,12) 1.395 estimate D2E/DX2 ! ! R9 R(8,10) 1.395 estimate D2E/DX2 ! ! R10 R(8,11) 1.395 estimate D2E/DX2 ! ! R11 R(9,11) 1.395 estimate D2E/DX2 ! ! R12 R(9,12) 1.395 estimate D2E/DX2 ! ! A1 A(4,7,10) 120.0027 estimate D2E/DX2 ! ! A2 A(4,7,12) 120.0027 estimate D2E/DX2 ! ! A3 A(10,7,12) 119.9946 estimate D2E/DX2 ! ! A4 A(6,8,10) 120.0027 estimate D2E/DX2 ! ! A5 A(6,8,11) 120.0027 estimate D2E/DX2 ! ! A6 A(10,8,11) 119.9946 estimate D2E/DX2 ! ! A7 A(2,9,11) 120.0027 estimate D2E/DX2 ! ! A8 A(2,9,12) 120.0027 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9946 estimate D2E/DX2 ! ! A10 A(5,10,7) 119.9973 estimate D2E/DX2 ! ! A11 A(5,10,8) 119.9973 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0054 estimate D2E/DX2 ! ! A13 A(1,11,8) 119.9973 estimate D2E/DX2 ! ! A14 A(1,11,9) 119.9973 estimate D2E/DX2 ! ! A15 A(8,11,9) 120.0054 estimate D2E/DX2 ! ! A16 A(3,12,7) 119.9973 estimate D2E/DX2 ! ! A17 A(3,12,9) 119.9973 estimate D2E/DX2 ! ! A18 A(7,12,9) 120.0054 estimate D2E/DX2 ! ! D1 D(4,7,10,5) 0.0 estimate D2E/DX2 ! ! D2 D(4,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(12,7,10,5) 180.0 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(4,7,12,3) 0.0 estimate D2E/DX2 ! ! D6 D(4,7,12,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,12,3) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0 estimate D2E/DX2 ! ! D9 D(6,8,10,5) 0.0 estimate D2E/DX2 ! ! D10 D(6,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(11,8,10,5) 180.0 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(6,8,11,1) 0.0 estimate D2E/DX2 ! ! D14 D(6,8,11,9) 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(2,9,11,1) 0.0 estimate D2E/DX2 ! ! D18 D(2,9,11,8) 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(2,9,12,3) 0.0 estimate D2E/DX2 ! ! D22 D(2,9,12,7) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,3) 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 2.494596 0.000000 2 1 0 -2.160385 1.247299 0.000000 3 1 0 -2.160383 -1.247298 0.000000 4 1 0 0.000000 -2.494598 0.000000 5 1 0 2.160383 -1.247298 0.000000 6 1 0 2.160385 1.247299 0.000000 7 5 0 0.000000 -1.395079 0.000000 8 5 0 1.208174 0.697540 0.000000 9 5 0 -1.208174 0.697540 0.000000 10 7 0 1.208109 -0.697502 0.000000 11 7 0 0.000000 1.395004 0.000000 12 7 0 -1.208109 -0.697502 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494597 0.000000 3 H 4.320767 2.494597 0.000000 4 H 4.989193 4.320770 2.494597 0.000000 5 H 4.320767 4.989193 4.320767 2.494597 0.000000 6 H 2.494597 4.320770 4.989193 4.320770 2.494597 7 B 3.889675 3.413125 2.165432 1.099518 2.165432 8 B 2.165432 3.413125 3.889675 3.413125 2.165432 9 B 2.165432 1.099518 2.165432 3.413125 3.889675 10 N 3.413065 3.889601 3.413065 2.165428 1.099592 11 N 1.099592 2.165428 3.413065 3.889601 3.413065 12 N 3.413065 2.165428 1.099592 2.165428 3.413065 6 7 8 9 10 6 H 0.000000 7 B 3.413125 0.000000 8 B 1.099518 2.416348 0.000000 9 B 3.413125 2.416348 2.416348 0.000000 10 N 2.165428 1.395041 1.395041 2.790083 0.000000 11 N 2.165428 2.790083 1.395041 1.395041 2.416217 12 N 3.889601 1.395041 2.790083 1.395041 2.416217 11 12 11 N 0.000000 12 N 2.416217 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.160383 -1.247298 0.000000 2 1 0 0.000000 -2.494597 0.000000 3 1 0 2.160383 -1.247298 0.000000 4 1 0 2.160385 1.247299 0.000000 5 1 0 0.000000 2.494596 0.000000 6 1 0 -2.160385 1.247299 0.000000 7 5 0 1.208174 0.697540 0.000000 8 5 0 -1.208174 0.697540 0.000000 9 5 0 0.000000 -1.395079 0.000000 10 7 0 0.000000 1.395004 0.000000 11 7 0 -1.208109 -0.697502 0.000000 12 7 0 1.208109 -0.697502 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5033560 5.5033560 2.7516780 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 201.4999804972 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) = -242.643822184 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -14.31516 -6.72239 -6.72238 Alpha occ. eigenvalues -- -6.72238 -0.89036 -0.82751 -0.82751 -0.53976 Alpha occ. eigenvalues -- -0.52465 -0.52465 -0.43621 -0.43198 -0.43198 Alpha occ. eigenvalues -- -0.38975 -0.36794 -0.31464 -0.31464 -0.27700 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03661 0.03661 0.05605 0.09775 0.09775 Alpha virt. eigenvalues -- 0.13940 0.18923 0.21996 0.21996 0.25081 Alpha virt. eigenvalues -- 0.29747 0.29747 0.31249 0.36647 0.36647 Alpha virt. eigenvalues -- 0.42458 0.42458 0.42994 0.47718 0.48274 Alpha virt. eigenvalues -- 0.48274 0.58167 0.58167 0.68618 0.71743 Alpha virt. eigenvalues -- 0.78016 0.78016 0.79157 0.79157 0.80884 Alpha virt. eigenvalues -- 0.80884 0.82752 0.89473 0.92632 0.92928 Alpha virt. eigenvalues -- 0.92928 1.02328 1.09159 1.09159 1.10407 Alpha virt. eigenvalues -- 1.10580 1.22397 1.23332 1.23332 1.29132 Alpha virt. eigenvalues -- 1.29132 1.30196 1.31431 1.31431 1.45587 Alpha virt. eigenvalues -- 1.45587 1.51670 1.69797 1.78309 1.78309 Alpha virt. eigenvalues -- 1.88306 1.88306 1.88335 1.88335 1.94702 Alpha virt. eigenvalues -- 1.94942 1.94942 2.01137 2.18259 2.18259 Alpha virt. eigenvalues -- 2.28927 2.28927 2.29465 2.34600 2.38516 Alpha virt. eigenvalues -- 2.38516 2.38855 2.40599 2.40599 2.49020 Alpha virt. eigenvalues -- 2.54059 2.54059 2.54237 2.55881 2.55881 Alpha virt. eigenvalues -- 2.72636 2.77354 2.77354 2.91704 2.93581 Alpha virt. eigenvalues -- 2.93581 3.16919 3.16919 3.17985 3.21048 Alpha virt. eigenvalues -- 3.50251 3.50251 3.61407 3.61407 3.64338 Alpha virt. eigenvalues -- 4.11391 4.19285 4.19285 4.26975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470697 -0.005334 -0.000093 0.000014 -0.000093 -0.005334 2 H -0.005334 0.798105 -0.005334 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005334 0.470697 -0.005334 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005334 0.798105 -0.005334 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005334 0.470697 -0.005334 6 H -0.005334 -0.000221 0.000014 -0.000221 -0.005334 0.798105 7 B 0.001016 0.004380 -0.029168 0.380282 -0.029168 0.004380 8 B -0.029168 0.004380 0.001016 0.004380 -0.029168 0.380282 9 B -0.029168 0.380282 -0.029168 0.004380 0.001016 0.004380 10 N 0.002079 -0.000057 0.002079 -0.045351 0.342407 -0.045351 11 N 0.342407 -0.045351 0.002079 -0.000057 0.002079 -0.045351 12 N 0.002079 -0.045351 0.342407 -0.045351 0.002079 -0.000057 7 8 9 10 11 12 1 H 0.001016 -0.029168 -0.029168 0.002079 0.342407 0.002079 2 H 0.004380 0.004380 0.380282 -0.000057 -0.045351 -0.045351 3 H -0.029168 0.001016 -0.029168 0.002079 0.002079 0.342407 4 H 0.380282 0.004380 0.004380 -0.045351 -0.000057 -0.045351 5 H -0.029168 -0.029168 0.001016 0.342407 0.002079 0.002079 6 H 0.004380 0.380282 0.004380 -0.045351 -0.045351 -0.000057 7 B 3.484328 -0.011212 -0.011212 0.479231 -0.022876 0.479231 8 B -0.011212 3.484328 -0.011212 0.479231 0.479231 -0.022876 9 B -0.011212 -0.011212 3.484328 -0.022876 0.479231 0.479231 10 N 0.479231 0.479231 -0.022876 6.286912 -0.020954 -0.020954 11 N -0.022876 0.479231 0.479231 -0.020954 6.286912 -0.020954 12 N 0.479231 -0.022876 0.479231 -0.020954 -0.020954 6.286912 Mulliken charges: 1 1 H 0.250898 2 H -0.085294 3 H 0.250898 4 H -0.085294 5 H 0.250898 6 H -0.085294 7 B 0.270791 8 B 0.270791 9 B 0.270791 10 N -0.436396 11 N -0.436396 12 N -0.436396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185498 8 B 0.185498 9 B 0.185498 10 N -0.185498 11 N -0.185498 12 N -0.185498 Electronic spatial extent (au): = 458.6889 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= -32.3447 YY= -32.3447 ZZ= -36.4057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3537 YY= 1.3537 ZZ= -2.7073 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 15.9071 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.9071 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5846 YYYY= -278.5846 ZZZZ= -35.7180 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8615 XXZZ= -58.7335 YYZZ= -58.7335 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.014999804972D+02 E-N=-9.674889305014D+02 KE= 2.408029992709D+02 Symmetry A1 KE= 1.514416604667D+02 Symmetry A2 KE= 2.965045948709D+00 Symmetry B1 KE= 8.114703998113D+01 Symmetry B2 KE= 5.249252874324D+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 -0.062150981 0.000000000 2 1 -0.050893796 0.029383547 0.000000000 3 1 0.053824328 0.031075490 0.000000000 4 1 0.000000000 -0.058767093 0.000000000 5 1 -0.053824328 0.031075490 0.000000000 6 1 0.050893796 0.029383547 0.000000000 7 5 0.000000000 0.004671440 0.000000000 8 5 -0.004045586 -0.002335720 0.000000000 9 5 0.004045586 -0.002335720 0.000000000 10 7 0.061211538 -0.035340498 0.000000000 11 7 0.000000000 0.070680995 0.000000000 12 7 -0.061211538 -0.035340498 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070680995 RMS 0.032059763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062150981 RMS 0.023187767 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33727 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.33735 0.42112 Eigenvalues --- 0.42112 0.46452 0.46452 0.46452 0.46452 RFO step: Lambda=-6.91771479D-02 EMin= 2.28667345D-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)= 0.04846653 RMS(Int)= 0.00021349 Iteration 2 RMS(Cart)= 0.00021775 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.21D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 -0.06215 0.00000 -0.11196 -0.11196 1.96596 R2 2.07779 0.05877 0.00000 0.10585 0.10585 2.18364 R3 2.07793 -0.06215 0.00000 -0.11196 -0.11196 1.96596 R4 2.07779 0.05877 0.00000 0.10585 0.10585 2.18364 R5 2.07793 -0.06215 0.00000 -0.11196 -0.11196 1.96596 R6 2.07779 0.05877 0.00000 0.10585 0.10585 2.18364 R7 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 R8 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 R9 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 R10 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 R11 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 R12 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 A1 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A2 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A3 2.09430 -0.01156 0.00000 -0.02926 -0.02926 2.06504 A4 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A5 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A6 2.09430 -0.01156 0.00000 -0.02926 -0.02926 2.06504 A7 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A8 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A9 2.09430 -0.01156 0.00000 -0.02926 -0.02926 2.06504 A10 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A11 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A12 2.09449 0.01156 0.00000 0.02926 0.02926 2.12375 A13 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A14 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A15 2.09449 0.01156 0.00000 0.02926 0.02926 2.12375 A16 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A17 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A18 2.09449 0.01156 0.00000 0.02926 0.02926 2.12375 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 0.062151 0.000015 NO RMS Force 0.023188 0.000010 NO Maximum Displacement 0.171153 0.000060 NO RMS Displacement 0.048540 0.000040 NO Predicted change in Energy=-3.522123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.445951 0.000000 2 1 0 -2.238821 1.292584 0.000000 3 1 0 -2.118255 -1.222975 0.000000 4 1 0 0.000000 -2.585168 0.000000 5 1 0 2.118255 -1.222975 0.000000 6 1 0 2.238821 1.292584 0.000000 7 5 0 0.000000 -1.429638 0.000000 8 5 0 1.238103 0.714819 0.000000 9 5 0 -1.238103 0.714819 0.000000 10 7 0 1.217292 -0.702804 0.000000 11 7 0 0.000000 1.405607 0.000000 12 7 0 -1.217292 -0.702804 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518447 0.000000 3 H 4.236511 2.518447 0.000000 4 H 5.031118 4.477642 2.518447 0.000000 5 H 4.236511 5.031118 4.236511 2.518447 0.000000 6 H 2.518447 4.477642 5.031118 4.477642 2.518447 7 B 3.875588 3.524601 2.128313 1.155530 2.128313 8 B 2.128313 3.524601 3.875588 3.524601 2.128313 9 B 2.128313 1.155530 2.128313 3.524601 3.875588 10 N 3.375863 3.990775 3.375863 2.241672 1.040343 11 N 1.040343 2.241672 3.375863 3.990775 3.375863 12 N 3.375863 2.241672 1.040343 2.241672 3.375863 6 7 8 9 10 6 H 0.000000 7 B 3.524601 0.000000 8 B 1.155530 2.476205 0.000000 9 B 3.524601 2.476205 2.476205 0.000000 10 N 2.241672 1.417775 1.417775 2.835245 0.000000 11 N 2.241672 2.835245 1.417775 1.417775 2.434583 12 N 3.990775 1.417775 2.835245 1.417775 2.434583 11 12 11 N 0.000000 12 N 2.434583 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.118255 -1.222975 0.000000 2 1 0 0.000000 -2.585168 0.000000 3 1 0 2.118255 -1.222975 0.000000 4 1 0 2.238821 1.292584 0.000000 5 1 0 0.000000 2.445951 0.000000 6 1 0 -2.238821 1.292584 0.000000 7 5 0 1.238103 0.714819 0.000000 8 5 0 -1.238103 0.714819 0.000000 9 5 0 0.000000 -1.429638 0.000000 10 7 0 0.000000 1.405607 0.000000 11 7 0 -1.217292 -0.702804 0.000000 12 7 0 1.217292 -0.702804 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3536432 5.3536432 2.6768216 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 199.1092988522 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: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Borazine\jg2710_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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678832248 A.U. after 11 cycles NFock= 11 Conv=0.41D-09 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.025497787 0.000000000 2 1 -0.018307573 0.010569882 0.000000000 3 1 0.022081732 0.012748894 0.000000000 4 1 0.000000000 -0.021139764 0.000000000 5 1 -0.022081732 0.012748894 0.000000000 6 1 0.018307573 0.010569882 0.000000000 7 5 0.000000000 0.001521286 0.000000000 8 5 -0.001317473 -0.000760643 0.000000000 9 5 0.001317473 -0.000760643 0.000000000 10 7 0.023346134 -0.013478897 0.000000000 11 7 0.000000000 0.026957793 0.000000000 12 7 -0.023346134 -0.013478897 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026957793 RMS 0.012335801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025497787 RMS 0.008769563 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22175 0.32683 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.34827 0.42225 Eigenvalues --- 0.42225 0.46452 0.46452 0.46452 0.46934 RFO step: Lambda=-1.64653923D-04 EMin= 2.28667345D-02 Quartic linear search produced a step of 0.59654. Iteration 1 RMS(Cart)= 0.02877141 RMS(Int)= 0.00007126 Iteration 2 RMS(Cart)= 0.00007734 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.25D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96596 -0.02550 -0.06679 -0.00936 -0.07615 1.88981 R2 2.18364 0.02114 0.06314 -0.00520 0.05795 2.24158 R3 1.96596 -0.02550 -0.06679 -0.00936 -0.07615 1.88981 R4 2.18364 0.02114 0.06314 -0.00520 0.05795 2.24158 R5 1.96596 -0.02550 -0.06679 -0.00936 -0.07615 1.88981 R6 2.18364 0.02114 0.06314 -0.00520 0.05795 2.24158 R7 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 R8 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 R9 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 R10 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 R11 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 R12 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 A1 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A2 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A3 2.06504 -0.00454 -0.01746 -0.00103 -0.01848 2.04655 A4 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A5 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A6 2.06504 -0.00454 -0.01746 -0.00103 -0.01848 2.04655 A7 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A8 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A9 2.06504 -0.00454 -0.01746 -0.00103 -0.01848 2.04655 A10 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A11 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A12 2.12375 0.00454 0.01746 0.00103 0.01848 2.14224 A13 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A14 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A15 2.12375 0.00454 0.01746 0.00103 0.01848 2.14224 A16 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A17 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A18 2.12375 0.00454 0.01746 0.00103 0.01848 2.14224 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 0.025498 0.000015 NO RMS Force 0.008770 0.000010 NO Maximum Displacement 0.093590 0.000060 NO RMS Displacement 0.028798 0.000040 NO Predicted change in Energy=-5.950833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.409071 0.000000 2 1 0 -2.281711 1.317347 0.000000 3 1 0 -2.086317 -1.204536 0.000000 4 1 0 0.000000 -2.634693 0.000000 5 1 0 2.086317 -1.204536 0.000000 6 1 0 2.281711 1.317347 0.000000 7 5 0 0.000000 -1.448500 0.000000 8 5 0 1.254438 0.724250 0.000000 9 5 0 -1.254438 0.724250 0.000000 10 7 0 1.220253 -0.704513 0.000000 11 7 0 0.000000 1.409027 0.000000 12 7 0 -1.220253 -0.704513 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529441 0.000000 3 H 4.172634 2.529441 0.000000 4 H 5.043765 4.563423 2.529441 0.000000 5 H 4.172634 5.043765 4.172634 2.529441 0.000000 6 H 2.529441 4.563423 5.043765 4.563423 2.529441 7 B 3.857571 3.585542 2.100532 1.186194 2.100532 8 B 2.100532 3.585542 3.857571 3.585542 2.100532 9 B 2.100532 1.186194 2.100532 3.585542 3.857571 10 N 3.344163 4.043720 3.344163 2.283553 1.000044 11 N 1.000044 2.283553 3.344163 4.043720 3.344163 12 N 3.344163 2.283553 1.000044 2.283553 3.344163 6 7 8 9 10 6 H 0.000000 7 B 3.585542 0.000000 8 B 1.186194 2.508875 0.000000 9 B 3.585542 2.508875 2.508875 0.000000 10 N 2.283553 1.429172 1.429172 2.857527 0.000000 11 N 2.283553 2.857527 1.429172 1.429172 2.440506 12 N 4.043720 1.429172 2.857527 1.429172 2.440506 11 12 11 N 0.000000 12 N 2.440506 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.086317 -1.204536 0.000000 2 1 0 0.000000 -2.634693 0.000000 3 1 0 2.086317 -1.204536 0.000000 4 1 0 2.281711 1.317347 0.000000 5 1 0 0.000000 2.409071 0.000000 6 1 0 -2.281711 1.317347 0.000000 7 5 0 1.254438 0.724250 0.000000 8 5 0 -1.254438 0.724250 0.000000 9 5 0 0.000000 -1.448500 0.000000 10 7 0 0.000000 1.409027 0.000000 11 7 0 -1.220253 -0.704513 0.000000 12 7 0 1.220253 -0.704513 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854024 5.2854024 2.6427012 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 198.1666244282 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: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Borazine\jg2710_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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684238360 A.U. after 11 cycles NFock= 11 Conv=0.25D-09 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.008836499 0.000000000 2 1 -0.003753269 0.002166951 0.000000000 3 1 -0.007652633 -0.004418250 0.000000000 4 1 0.000000000 -0.004333901 0.000000000 5 1 0.007652633 -0.004418250 0.000000000 6 1 0.003753269 0.002166951 0.000000000 7 5 0.000000000 0.002569319 0.000000000 8 5 -0.002225095 -0.001284659 0.000000000 9 5 0.002225095 -0.001284659 0.000000000 10 7 -0.007105812 0.004102543 0.000000000 11 7 0.000000000 -0.008205085 0.000000000 12 7 0.007105812 0.004102543 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008836499 RMS 0.003772612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008836499 RMS 0.002356896 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.41D-03 DEPred=-5.95D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4769D-01 Trust test= 9.08D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21828 0.22000 0.22000 0.29903 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.42280 0.42280 Eigenvalues --- 0.43423 0.46107 0.46452 0.46452 0.46452 RFO step: Lambda=-6.83147747D-04 EMin= 2.28667345D-02 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.00722661 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 8.94D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88981 0.00884 0.00606 0.01410 0.02016 1.90997 R2 2.24158 0.00433 -0.00461 0.01992 0.01531 2.25690 R3 1.88981 0.00884 0.00606 0.01410 0.02016 1.90997 R4 2.24158 0.00433 -0.00461 0.01992 0.01531 2.25690 R5 1.88981 0.00884 0.00606 0.01410 0.02016 1.90997 R6 2.24158 0.00433 -0.00461 0.01992 0.01531 2.25690 R7 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R8 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R9 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R10 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R11 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R12 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 A1 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A2 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A3 2.04655 -0.00027 0.00147 -0.00376 -0.00229 2.04426 A4 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A5 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A6 2.04655 -0.00027 0.00147 -0.00376 -0.00229 2.04426 A7 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A8 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A9 2.04655 -0.00027 0.00147 -0.00376 -0.00229 2.04426 A10 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A11 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A12 2.14224 0.00027 -0.00147 0.00376 0.00229 2.14453 A13 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A14 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A15 2.14224 0.00027 -0.00147 0.00376 0.00229 2.14453 A16 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A17 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A18 2.14224 0.00027 -0.00147 0.00376 0.00229 2.14453 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008836 0.000015 NO RMS Force 0.002357 0.000010 NO Maximum Displacement 0.021878 0.000060 NO RMS Displacement 0.007226 0.000040 NO Predicted change in Energy=-3.842581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.420648 0.000000 2 1 0 -2.291205 1.322828 0.000000 3 1 0 -2.096343 -1.210324 0.000000 4 1 0 0.000000 -2.645655 0.000000 5 1 0 2.096343 -1.210324 0.000000 6 1 0 2.291205 1.322828 0.000000 7 5 0 0.000000 -1.451357 0.000000 8 5 0 1.256912 0.725679 0.000000 9 5 0 -1.256912 0.725679 0.000000 10 7 0 1.221041 -0.704968 0.000000 11 7 0 0.000000 1.409937 0.000000 12 7 0 -1.221041 -0.704968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540636 0.000000 3 H 4.192686 2.540636 0.000000 4 H 5.066304 4.582409 2.540636 0.000000 5 H 4.192686 5.066304 4.192686 2.540636 0.000000 6 H 2.540636 4.582409 5.066304 4.582409 2.540636 7 B 3.872006 3.598016 2.110154 1.194298 2.110154 8 B 2.110154 3.598016 3.872006 3.598016 2.110154 9 B 2.110154 1.194298 2.110154 3.598016 3.872006 10 N 3.355655 4.055592 3.355655 2.292860 1.010712 11 N 1.010712 2.292860 3.355655 4.055592 3.355655 12 N 3.355655 2.292860 1.010712 2.292860 3.355655 6 7 8 9 10 6 H 0.000000 7 B 3.598016 0.000000 8 B 1.194298 2.513825 0.000000 9 B 3.598016 2.513825 2.513825 0.000000 10 N 2.292860 1.431097 1.431097 2.861294 0.000000 11 N 2.292860 2.861294 1.431097 1.431097 2.442082 12 N 4.055592 1.431097 2.861294 1.431097 2.442082 11 12 11 N 0.000000 12 N 2.442082 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.096343 -1.210324 0.000000 2 1 0 0.000000 -2.645655 0.000000 3 1 0 2.096343 -1.210324 0.000000 4 1 0 2.291205 1.322828 0.000000 5 1 0 0.000000 2.420648 0.000000 6 1 0 -2.291205 1.322828 0.000000 7 5 0 1.256912 0.725679 0.000000 8 5 0 -1.256912 0.725679 0.000000 9 5 0 0.000000 -1.451357 0.000000 10 7 0 0.000000 1.409937 0.000000 11 7 0 -1.221041 -0.704968 0.000000 12 7 0 1.221041 -0.704968 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654274 5.2654274 2.6327137 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 197.6840733923 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: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Borazine\jg2710_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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684594551 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 -0.000894600 0.000000000 2 1 -0.000321828 0.000185808 0.000000000 3 1 0.000774746 0.000447300 0.000000000 4 1 0.000000000 -0.000371615 0.000000000 5 1 -0.000774746 0.000447300 0.000000000 6 1 0.000321828 0.000185808 0.000000000 7 5 0.000000000 0.000723402 0.000000000 8 5 -0.000626484 -0.000361701 0.000000000 9 5 0.000626484 -0.000361701 0.000000000 10 7 0.000397557 -0.000229530 0.000000000 11 7 0.000000000 0.000459060 0.000000000 12 7 -0.000397557 -0.000229530 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894600 RMS 0.000373324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894600 RMS 0.000263526 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.56D-04 DEPred=-3.84D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.2111D-01 1.3581D-01 Trust test= 9.27D-01 RLast= 4.53D-02 DXMaxT set to 5.48D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21594 0.22000 0.22000 0.27734 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.42289 0.42289 Eigenvalues --- 0.46326 0.46452 0.46452 0.46452 0.49208 RFO step: Lambda=-5.52347172D-06 EMin= 2.28667345D-02 Quartic linear search produced a step of -0.05708. Iteration 1 RMS(Cart)= 0.00069539 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.49D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R2 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25809 R3 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R4 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25809 R5 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R6 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25809 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 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A2 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A3 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A4 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A5 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A6 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A7 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A8 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A9 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A10 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A11 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A12 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A13 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A14 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A15 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A16 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A17 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A18 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000895 0.000015 NO RMS Force 0.000264 0.000010 NO Maximum Displacement 0.002683 0.000060 NO RMS Displacement 0.000695 0.000040 NO Predicted change in Energy=-4.037854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419229 0.000000 2 1 0 -2.291417 1.322950 0.000000 3 1 0 -2.095113 -1.209614 0.000000 4 1 0 0.000000 -2.645900 0.000000 5 1 0 2.095113 -1.209614 0.000000 6 1 0 2.291417 1.322950 0.000000 7 5 0 0.000000 -1.450969 0.000000 8 5 0 1.256576 0.725484 0.000000 9 5 0 -1.256576 0.725484 0.000000 10 7 0 1.220644 -0.704739 0.000000 11 7 0 0.000000 1.409478 0.000000 12 7 0 -1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.190227 2.540161 0.000000 4 H 5.065129 4.582833 2.540161 0.000000 5 H 4.190227 5.065129 4.190227 2.540161 0.000000 6 H 2.540161 4.582833 5.065129 4.582833 2.540161 7 B 3.870197 3.597946 2.108969 1.194931 2.108969 8 B 2.108969 3.597946 3.870197 3.597946 2.108969 9 B 2.108969 1.194931 2.108969 3.597946 3.870197 10 N 3.353975 4.055378 3.353975 2.293050 1.009750 11 N 1.009750 2.293050 3.353975 4.055378 3.353975 12 N 3.353975 2.293050 1.009750 2.293050 3.353975 6 7 8 9 10 6 H 0.000000 7 B 3.597946 0.000000 8 B 1.194931 2.513151 0.000000 9 B 3.597946 2.513151 2.513151 0.000000 10 N 2.293050 1.430675 1.430675 2.860447 0.000000 11 N 2.293050 2.860447 1.430675 1.430675 2.441288 12 N 4.055378 1.430675 2.860447 1.430675 2.441288 11 12 11 N 0.000000 12 N 2.441288 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.095113 -1.209614 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 2.095113 -1.209614 0.000000 4 1 0 2.291417 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 -2.291417 1.322950 0.000000 7 5 0 1.256576 0.725484 0.000000 8 5 0 -1.256576 0.725484 0.000000 9 5 0 0.000000 -1.450969 0.000000 10 7 0 0.000000 1.409478 0.000000 11 7 0 -1.220644 -0.704739 0.000000 12 7 0 1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684025 5.2684025 2.6342013 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 197.7426827646 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: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Borazine\jg2710_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. SCF Done: E(RB3LYP) = -242.684599010 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000033514 0.000000000 2 1 -0.000073909 0.000042671 0.000000000 3 1 0.000029024 0.000016757 0.000000000 4 1 0.000000000 -0.000085342 0.000000000 5 1 -0.000029024 0.000016757 0.000000000 6 1 0.000073909 0.000042671 0.000000000 7 5 0.000000000 0.000201890 0.000000000 8 5 -0.000174842 -0.000100945 0.000000000 9 5 0.000174842 -0.000100945 0.000000000 10 7 0.000013122 -0.000007576 0.000000000 11 7 0.000000000 0.000015153 0.000000000 12 7 -0.000013122 -0.000007576 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201890 RMS 0.000064158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085342 RMS 0.000032849 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.46D-06 DEPred=-4.04D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-03 DXNew= 9.2111D-01 1.2768D-02 Trust test= 1.10D+00 RLast= 4.26D-03 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21789 0.22000 0.22000 0.25881 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.42287 0.42287 Eigenvalues --- 0.43438 0.46452 0.46452 0.46452 0.49712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03230168D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10838 -0.10838 Iteration 1 RMS(Cart)= 0.00007476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.51D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R2 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R3 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R4 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R5 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R6 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R7 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R8 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R9 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R10 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R11 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R12 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 A1 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A2 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A3 2.04416 0.00002 -0.00001 0.00013 0.00012 2.04428 A4 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A5 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A6 2.04416 0.00002 -0.00001 0.00013 0.00012 2.04428 A7 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A8 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A9 2.04416 0.00002 -0.00001 0.00013 0.00012 2.04428 A10 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A11 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A12 2.14463 -0.00002 0.00001 -0.00013 -0.00012 2.14451 A13 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A14 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A15 2.14463 -0.00002 0.00001 -0.00013 -0.00012 2.14451 A16 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A17 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A18 2.14463 -0.00002 0.00001 -0.00013 -0.00012 2.14451 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000085 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000252 0.000060 NO RMS Displacement 0.000075 0.000040 NO Predicted change in Energy=-9.313316D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419143 0.000000 2 1 0 -2.291453 1.322971 0.000000 3 1 0 -2.095039 -1.209571 0.000000 4 1 0 0.000000 -2.645942 0.000000 5 1 0 2.095039 -1.209571 0.000000 6 1 0 2.291453 1.322971 0.000000 7 5 0 0.000000 -1.450835 0.000000 8 5 0 1.256460 0.725418 0.000000 9 5 0 -1.256460 0.725418 0.000000 10 7 0 1.220614 -0.704722 0.000000 11 7 0 0.000000 1.409443 0.000000 12 7 0 -1.220614 -0.704722 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540148 0.000000 3 H 4.190078 2.540148 0.000000 4 H 5.065085 4.582907 2.540148 0.000000 5 H 4.190078 5.065085 4.190078 2.540148 0.000000 6 H 2.540148 4.582907 5.065085 4.582907 2.540148 7 B 3.869978 3.597883 2.108885 1.195107 2.108885 8 B 2.108885 3.597883 3.869978 3.597883 2.108885 9 B 2.108885 1.195107 2.108885 3.597883 3.869978 10 N 3.353867 4.055386 3.353867 2.293084 1.009699 11 N 1.009699 2.293084 3.353867 4.055386 3.353867 12 N 3.353867 2.293084 1.009699 2.293084 3.353867 6 7 8 9 10 6 H 0.000000 7 B 3.597883 0.000000 8 B 1.195107 2.512921 0.000000 9 B 3.597883 2.512921 2.512921 0.000000 10 N 2.293084 1.430588 1.430588 2.860279 0.000000 11 N 2.293084 2.860279 1.430588 1.430588 2.441227 12 N 4.055386 1.430588 2.860279 1.430588 2.441227 11 12 11 N 0.000000 12 N 2.441227 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.095039 -1.209571 0.000000 2 1 0 0.000000 -2.645942 0.000000 3 1 0 2.095039 -1.209571 0.000000 4 1 0 2.291453 1.322971 0.000000 5 1 0 0.000000 2.419143 0.000000 6 1 0 -2.291453 1.322971 0.000000 7 5 0 1.256460 0.725418 0.000000 8 5 0 -1.256460 0.725418 0.000000 9 5 0 0.000000 -1.450835 0.000000 10 7 0 0.000000 1.409443 0.000000 11 7 0 -1.220614 -0.704722 0.000000 12 7 0 1.220614 -0.704722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688834 5.2688834 2.6344417 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 197.7509055524 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: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Borazine\jg2710_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. SCF Done: E(RB3LYP) = -242.684599113 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 0.000008195 0.000000000 2 1 -0.000007378 0.000004260 0.000000000 3 1 -0.000007097 -0.000004097 0.000000000 4 1 0.000000000 -0.000008520 0.000000000 5 1 0.000007097 -0.000004097 0.000000000 6 1 0.000007378 0.000004260 0.000000000 7 5 0.000000000 0.000031624 0.000000000 8 5 -0.000027387 -0.000015812 0.000000000 9 5 0.000027387 -0.000015812 0.000000000 10 7 0.000005402 -0.000003119 0.000000000 11 7 0.000000000 0.000006238 0.000000000 12 7 -0.000005402 -0.000003119 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031624 RMS 0.000009911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009664 RMS 0.000005068 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=-9.31D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.99D-04 DXMaxT set to 5.48D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19360 0.22000 0.22000 0.25334 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.42287 0.42287 Eigenvalues --- 0.43885 0.46452 0.46452 0.46452 0.49172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.25292 -0.27962 0.02670 Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.51D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90806 0.00001 0.00002 -0.00001 0.00001 1.90807 R2 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R3 1.90806 0.00001 0.00002 -0.00001 0.00001 1.90807 R4 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R5 1.90806 0.00001 0.00002 -0.00001 0.00001 1.90807 R6 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R7 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70340 R8 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70340 R9 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70340 R10 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70340 R11 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70340 R12 2.70342 0.00000 -0.00002 0.00000 -0.00002 2.70340 A1 2.11946 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A2 2.11946 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A3 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A4 2.11946 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A5 2.11946 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A6 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A7 2.11946 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A8 2.11946 0.00000 -0.00002 -0.00001 -0.00003 2.11943 A9 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A10 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A11 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A12 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14446 A13 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A14 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A15 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14446 A16 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A17 2.06934 0.00000 0.00002 0.00001 0.00003 2.06936 A18 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14446 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000056 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-3.036424D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,9) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,12) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,7) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,10) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,8) 1.1951 -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) 121.4358 -DE/DX = 0.0 ! ! A2 A(4,7,12) 121.4358 -DE/DX = 0.0 ! ! A3 A(10,7,12) 117.1283 -DE/DX = 0.0 ! ! A4 A(6,8,10) 121.4358 -DE/DX = 0.0 ! ! A5 A(6,8,11) 121.4358 -DE/DX = 0.0 ! ! A6 A(10,8,11) 117.1283 -DE/DX = 0.0 ! ! A7 A(2,9,11) 121.4358 -DE/DX = 0.0 ! ! A8 A(2,9,12) 121.4358 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1283 -DE/DX = 0.0 ! ! A10 A(5,10,7) 118.5642 -DE/DX = 0.0 ! ! A11 A(5,10,8) 118.5642 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8717 -DE/DX = 0.0 ! ! A13 A(1,11,8) 118.5642 -DE/DX = 0.0 ! ! A14 A(1,11,9) 118.5642 -DE/DX = 0.0 ! ! A15 A(8,11,9) 122.8717 -DE/DX = 0.0 ! ! A16 A(3,12,7) 118.5642 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.5642 -DE/DX = 0.0 ! ! A18 A(7,12,9) 122.8717 -DE/DX = 0.0 ! ! D1 D(4,7,10,5) 0.0 -DE/DX = 0.0 ! ! D2 D(4,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(12,7,10,5) 180.0 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(4,7,12,3) 0.0 -DE/DX = 0.0 ! ! D6 D(4,7,12,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,12,3) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0 -DE/DX = 0.0 ! ! D9 D(6,8,10,5) 0.0 -DE/DX = 0.0 ! ! D10 D(6,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(11,8,10,5) 180.0 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(6,8,11,1) 0.0 -DE/DX = 0.0 ! ! D14 D(6,8,11,9) 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(2,9,11,1) 0.0 -DE/DX = 0.0 ! ! D18 D(2,9,11,8) 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(2,9,12,3) 0.0 -DE/DX = 0.0 ! ! D22 D(2,9,12,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,3) 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 2.419143 0.000000 2 1 0 -2.291453 1.322971 0.000000 3 1 0 -2.095039 -1.209571 0.000000 4 1 0 0.000000 -2.645942 0.000000 5 1 0 2.095039 -1.209571 0.000000 6 1 0 2.291453 1.322971 0.000000 7 5 0 0.000000 -1.450835 0.000000 8 5 0 1.256460 0.725418 0.000000 9 5 0 -1.256460 0.725418 0.000000 10 7 0 1.220614 -0.704722 0.000000 11 7 0 0.000000 1.409443 0.000000 12 7 0 -1.220614 -0.704722 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540148 0.000000 3 H 4.190078 2.540148 0.000000 4 H 5.065085 4.582907 2.540148 0.000000 5 H 4.190078 5.065085 4.190078 2.540148 0.000000 6 H 2.540148 4.582907 5.065085 4.582907 2.540148 7 B 3.869978 3.597883 2.108885 1.195107 2.108885 8 B 2.108885 3.597883 3.869978 3.597883 2.108885 9 B 2.108885 1.195107 2.108885 3.597883 3.869978 10 N 3.353867 4.055386 3.353867 2.293084 1.009699 11 N 1.009699 2.293084 3.353867 4.055386 3.353867 12 N 3.353867 2.293084 1.009699 2.293084 3.353867 6 7 8 9 10 6 H 0.000000 7 B 3.597883 0.000000 8 B 1.195107 2.512921 0.000000 9 B 3.597883 2.512921 2.512921 0.000000 10 N 2.293084 1.430588 1.430588 2.860279 0.000000 11 N 2.293084 2.860279 1.430588 1.430588 2.441227 12 N 4.055386 1.430588 2.860279 1.430588 2.441227 11 12 11 N 0.000000 12 N 2.441227 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.095039 -1.209571 0.000000 2 1 0 0.000000 -2.645942 0.000000 3 1 0 2.095039 -1.209571 0.000000 4 1 0 2.291453 1.322971 0.000000 5 1 0 0.000000 2.419143 0.000000 6 1 0 -2.291453 1.322971 0.000000 7 5 0 1.256460 0.725418 0.000000 8 5 0 -1.256460 0.725418 0.000000 9 5 0 0.000000 -1.450835 0.000000 10 7 0 0.000000 1.409443 0.000000 11 7 0 -1.220614 -0.704722 0.000000 12 7 0 1.220614 -0.704722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688834 5.2688834 2.6344417 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?B) (?C) (?D) (?D) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?A) (?A) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43403 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31992 -0.31992 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45504 0.45504 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55308 0.55308 0.63682 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88029 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07217 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12897 1.20963 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30853 1.30853 1.31025 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49849 1.66277 1.74479 1.74479 Alpha virt. eigenvalues -- 1.80268 1.80268 1.84801 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32506 2.33075 2.33075 2.34720 Alpha virt. eigenvalues -- 2.34720 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47257 2.49612 2.49612 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73529 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 -- 4.02042 4.16627 4.16627 4.31312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455262 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779617 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455262 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779617 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455262 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779617 7 B 0.000833 0.002908 -0.030046 0.383122 -0.030046 0.002908 8 B -0.030046 0.002908 0.000833 0.002908 -0.030046 0.383122 9 B -0.030046 0.383122 -0.030046 0.002908 0.000833 0.002908 10 N 0.002242 -0.000062 0.002242 -0.037327 0.356212 -0.037327 11 N 0.356212 -0.037327 0.002242 -0.000062 0.002242 -0.037327 12 N 0.002242 -0.037327 0.356212 -0.037327 0.002242 -0.000062 7 8 9 10 11 12 1 H 0.000833 -0.030046 -0.030046 0.002242 0.356212 0.002242 2 H 0.002908 0.002908 0.383122 -0.000062 -0.037327 -0.037327 3 H -0.030046 0.000833 -0.030046 0.002242 0.002242 0.356212 4 H 0.383122 0.002908 0.002908 -0.037327 -0.000062 -0.037327 5 H -0.030046 -0.030046 0.000833 0.356212 0.002242 0.002242 6 H 0.002908 0.383122 0.002908 -0.037327 -0.037327 -0.000062 7 B 3.477722 -0.009025 -0.009025 0.460196 -0.017049 0.460196 8 B -0.009025 3.477722 -0.009025 0.460196 0.460196 -0.017049 9 B -0.009025 -0.009025 3.477722 -0.017049 0.460196 0.460196 10 N 0.460196 0.460196 -0.017049 6.334877 -0.026628 -0.026628 11 N -0.017049 0.460196 0.460196 -0.026628 6.334877 -0.026628 12 N 0.460196 -0.017049 0.460196 -0.026628 -0.026628 6.334877 Mulliken charges: 1 1 H 0.250399 2 H -0.086761 3 H 0.250399 4 H -0.086761 5 H 0.250399 6 H -0.086761 7 B 0.307304 8 B 0.307304 9 B 0.307304 10 N -0.470943 11 N -0.470943 12 N -0.470943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220544 8 B 0.220544 9 B 0.220544 10 N -0.220544 11 N -0.220544 12 N -0.220544 Electronic spatial extent (au): = 476.2365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2455 YY= -33.2455 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1920 ZZ= -2.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3964 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3964 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8709 YYYY= -303.8709 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7535 YYZZ= -61.7535 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977509055524D+02 E-N=-9.595041058375D+02 KE= 2.403803068613D+02 Symmetry A1 KE= 1.512551834104D+02 Symmetry A2 KE= 2.950926208853D+00 Symmetry B1 KE= 8.093704211519D+01 Symmetry B2 KE= 5.237155126860D+00 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|JG2710|19 -Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultraf ine scf=conver=9||jg2710_borazine_opt||0,1|H,0.0000000006,2.4191425023 ,0.|H,-2.2914534172,1.3229712496,0.|H,-2.0950388612,-1.2095712481,0.|H ,-0.0000000006,-2.6459424932,0.|H,2.0950388606,-1.2095712491,0.|H,2.29 14534178,1.3229712486,0.|B,-0.0000000003,-1.4508353916,0.|B,1.25646030 75,0.725417698,0.|B,-1.2564603071,0.7254176986,0.|N,1.2206136284,-0.70 47216056,0.|N,0.0000000003,1.4094432157,0.|N,-1.2206136287,-0.70472160 51,0.||Version=EM64W-G09RevD.01|HF=-242.6845991|RMSD=8.848e-011|RMSF=9 .911e-006|Dipole=0.,0.,0.|Quadrupole=0.8861872,0.8861872,-1.7723744,0. ,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 20 minutes 2.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:29:58 2013.