Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103642/Gau-5320.inp" -scrdir="/home/scan-user-1/run/103642/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5321. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8443808.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Borazine Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.4946 0. H -2.16038 1.2473 0. H -2.16038 -1.2473 0. H 0. -2.4946 0. H 2.16038 -1.2473 0. H 2.16038 1.2473 0. N 1.20811 -0.6975 0. N -1.20811 -0.6975 0. N 0. 1.395 0. B 1.20811 0.6975 0. B 0. -1.39501 0. B -1.20811 0.6975 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0996 estimate D2E/DX2 ! ! R3 R(3,8) 1.0996 estimate D2E/DX2 ! ! R4 R(4,11) 1.0996 estimate D2E/DX2 ! ! R5 R(5,7) 1.0996 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.395 estimate D2E/DX2 ! ! R8 R(7,11) 1.395 estimate D2E/DX2 ! ! R9 R(8,11) 1.395 estimate D2E/DX2 ! ! R10 R(8,12) 1.395 estimate D2E/DX2 ! ! R11 R(9,10) 1.395 estimate D2E/DX2 ! ! R12 R(9,12) 1.395 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.9999 estimate D2E/DX2 ! ! A2 A(5,7,11) 119.9999 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0001 estimate D2E/DX2 ! ! A4 A(3,8,11) 119.9999 estimate D2E/DX2 ! ! A5 A(3,8,12) 119.9999 estimate D2E/DX2 ! ! A6 A(11,8,12) 120.0001 estimate D2E/DX2 ! ! A7 A(1,9,10) 119.9999 estimate D2E/DX2 ! ! A8 A(1,9,12) 119.9999 estimate D2E/DX2 ! ! A9 A(10,9,12) 120.0001 estimate D2E/DX2 ! ! A10 A(6,10,7) 120.0001 estimate D2E/DX2 ! ! A11 A(6,10,9) 120.0001 estimate D2E/DX2 ! ! A12 A(7,10,9) 119.9999 estimate D2E/DX2 ! ! A13 A(4,11,7) 120.0001 estimate D2E/DX2 ! ! A14 A(4,11,8) 120.0001 estimate D2E/DX2 ! ! A15 A(7,11,8) 119.9999 estimate D2E/DX2 ! ! A16 A(2,12,8) 120.0001 estimate D2E/DX2 ! ! A17 A(2,12,9) 120.0001 estimate D2E/DX2 ! ! A18 A(8,12,9) 119.9999 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0 estimate D2E/DX2 ! ! D2 D(5,7,10,9) 180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,6) 180.0 estimate D2E/DX2 ! ! D4 D(11,7,10,9) 0.0 estimate D2E/DX2 ! ! D5 D(5,7,11,4) 0.0 estimate D2E/DX2 ! ! D6 D(5,7,11,8) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,4) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,8) 0.0 estimate D2E/DX2 ! ! D9 D(3,8,11,4) 0.0 estimate D2E/DX2 ! ! D10 D(3,8,11,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,11,4) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,11,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,8,12,2) 0.0 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(11,8,12,2) 180.0 estimate D2E/DX2 ! ! D16 D(11,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(1,9,10,6) 0.0 estimate D2E/DX2 ! ! D18 D(1,9,10,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,10,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,10,7) 0.0 estimate D2E/DX2 ! ! D21 D(1,9,12,2) 0.0 estimate D2E/DX2 ! ! D22 D(1,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(10,9,12,2) 180.0 estimate D2E/DX2 ! ! D24 D(10,9,12,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.494596 0.000000 2 1 0 -2.160385 1.247299 0.000000 3 1 0 -2.160383 -1.247298 0.000000 4 1 0 0.000000 -2.494598 0.000000 5 1 0 2.160383 -1.247298 0.000000 6 1 0 2.160385 1.247299 0.000000 7 7 0 1.208109 -0.697502 0.000000 8 7 0 -1.208109 -0.697502 0.000000 9 7 0 0.000000 1.395004 0.000000 10 5 0 1.208110 0.697503 0.000000 11 5 0 0.000000 -1.395005 0.000000 12 5 0 -1.208110 0.697503 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494597 0.000000 3 H 4.320767 2.494597 0.000000 4 H 4.989193 4.320770 2.494597 0.000000 5 H 4.320767 4.989193 4.320767 2.494597 0.000000 6 H 2.494597 4.320770 4.989193 4.320770 2.494597 7 N 3.413065 3.889601 3.413065 2.165428 1.099592 8 N 3.413065 2.165428 1.099592 2.165428 3.413065 9 N 1.099592 2.165428 3.413065 3.889601 3.413065 10 B 2.165427 3.413068 3.889601 3.413068 2.165427 11 B 3.889601 3.413068 2.165427 1.099592 2.165427 12 B 2.165427 1.099592 2.165427 3.413068 3.889601 6 7 8 9 10 6 H 0.000000 7 N 2.165428 0.000000 8 N 3.889601 2.416217 0.000000 9 N 2.165428 2.416217 2.416217 0.000000 10 B 1.099592 1.395004 2.790009 1.395004 0.000000 11 B 3.413068 1.395004 1.395004 2.790009 2.416220 12 B 3.413068 2.790009 1.395004 1.395004 2.416220 11 12 11 B 0.000000 12 B 2.416220 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.160383 -1.247298 0.000000 2 1 0 0.000000 -2.494597 0.000000 3 1 0 2.160383 -1.247298 0.000000 4 1 0 2.160385 1.247299 0.000000 5 1 0 0.000000 2.494596 0.000000 6 1 0 -2.160385 1.247299 0.000000 7 7 0 0.000000 1.395004 0.000000 8 7 0 1.208109 -0.697502 0.000000 9 7 0 -1.208109 -0.697502 0.000000 10 5 0 -1.208110 0.697503 0.000000 11 5 0 1.208110 0.697503 0.000000 12 5 0 0.000000 -1.395005 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035607 5.5035607 2.7517804 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.5031470284 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.80D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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) = -242.643824124 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 -6.72238 -6.72238 Alpha occ. eigenvalues -- -6.72238 -0.89038 -0.82753 -0.82753 -0.53978 Alpha occ. eigenvalues -- -0.52465 -0.52465 -0.43622 -0.43199 -0.43199 Alpha occ. eigenvalues -- -0.38973 -0.36796 -0.31462 -0.31462 -0.27701 Alpha occ. eigenvalues -- -0.27701 Alpha virt. eigenvalues -- 0.03661 0.03661 0.05603 0.09774 0.09774 Alpha virt. eigenvalues -- 0.13941 0.18922 0.21997 0.21997 0.25082 Alpha virt. eigenvalues -- 0.29747 0.29747 0.31247 0.36646 0.36646 Alpha virt. eigenvalues -- 0.42461 0.42461 0.42994 0.47720 0.48273 Alpha virt. eigenvalues -- 0.48273 0.58171 0.58171 0.68622 0.71747 Alpha virt. eigenvalues -- 0.78016 0.78016 0.79156 0.79156 0.80883 Alpha virt. eigenvalues -- 0.80883 0.82751 0.89474 0.92629 0.92926 Alpha virt. eigenvalues -- 0.92926 1.02328 1.09156 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22402 1.23335 1.23335 1.29134 Alpha virt. eigenvalues -- 1.29134 1.30195 1.31430 1.31430 1.45587 Alpha virt. eigenvalues -- 1.45587 1.51668 1.69799 1.78311 1.78311 Alpha virt. eigenvalues -- 1.88310 1.88310 1.88338 1.88338 1.94704 Alpha virt. eigenvalues -- 1.94942 1.94942 2.01139 2.18262 2.18262 Alpha virt. eigenvalues -- 2.28926 2.28926 2.29466 2.34596 2.38513 Alpha virt. eigenvalues -- 2.38513 2.38859 2.40601 2.40601 2.49021 Alpha virt. eigenvalues -- 2.54058 2.54058 2.54244 2.55878 2.55878 Alpha virt. eigenvalues -- 2.72634 2.77351 2.77351 2.91703 2.93581 Alpha virt. eigenvalues -- 2.93581 3.16915 3.16915 3.17985 3.21044 Alpha virt. eigenvalues -- 3.50239 3.50239 3.61413 3.61413 3.64339 Alpha virt. eigenvalues -- 4.11391 4.19290 4.19290 4.26977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470678 -0.005334 -0.000093 0.000014 -0.000093 -0.005334 2 H -0.005334 0.798134 -0.005334 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005334 0.470678 -0.005334 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005334 0.798134 -0.005334 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005334 0.470678 -0.005334 6 H -0.005334 -0.000221 0.000014 -0.000221 -0.005334 0.798134 7 N 0.002079 -0.000057 0.002079 -0.045356 0.342416 -0.045356 8 N 0.002079 -0.045356 0.342416 -0.045356 0.002079 -0.000057 9 N 0.342416 -0.045356 0.002079 -0.000057 0.002079 -0.045356 10 B -0.029170 0.004381 0.001016 0.004381 -0.029170 0.380285 11 B 0.001016 0.004381 -0.029170 0.380285 -0.029170 0.004381 12 B -0.029170 0.380285 -0.029170 0.004381 0.001016 0.004381 7 8 9 10 11 12 1 H 0.002079 0.002079 0.342416 -0.029170 0.001016 -0.029170 2 H -0.000057 -0.045356 -0.045356 0.004381 0.004381 0.380285 3 H 0.002079 0.342416 0.002079 0.001016 -0.029170 -0.029170 4 H -0.045356 -0.045356 -0.000057 0.004381 0.380285 0.004381 5 H 0.342416 0.002079 0.002079 -0.029170 -0.029170 0.001016 6 H -0.045356 -0.000057 -0.045356 0.380285 0.004381 0.004381 7 N 6.286841 -0.020943 -0.020943 0.479236 0.479236 -0.022882 8 N -0.020943 6.286841 -0.020943 -0.022882 0.479236 0.479236 9 N -0.020943 -0.020943 6.286841 0.479236 -0.022882 0.479236 10 B 0.479236 -0.022882 0.479236 3.484357 -0.011211 -0.011211 11 B 0.479236 0.479236 -0.022882 -0.011211 3.484357 -0.011211 12 B -0.022882 0.479236 0.479236 -0.011211 -0.011211 3.484357 Mulliken charges: 1 1 H 0.250913 2 H -0.085316 3 H 0.250913 4 H -0.085316 5 H 0.250913 6 H -0.085316 7 N -0.436350 8 N -0.436350 9 N -0.436350 10 B 0.270753 11 B 0.270753 12 B 0.270753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185437 8 N -0.185437 9 N -0.185437 10 B 0.185437 11 B 0.185437 12 B 0.185437 Electronic spatial extent (au): = 458.6788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3455 YY= -32.3455 ZZ= -36.4056 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3534 YY= 1.3534 ZZ= -2.7067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 15.9104 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.9104 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5810 YYYY= -278.5810 ZZZZ= -35.7176 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8603 XXZZ= -58.7327 YYZZ= -58.7327 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015031470284D+02 E-N=-9.674952733410D+02 KE= 2.408032209754D+02 Symmetry A1 KE= 1.514416875374D+02 Symmetry A2 KE= 2.965068034891D+00 Symmetry B1 KE= 8.114718708373D+01 Symmetry B2 KE= 5.249278319396D+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 -0.062154151 0.000000000 2 1 -0.050849189 0.029357793 0.000000000 3 1 0.053827074 0.031077075 0.000000000 4 1 0.000000000 -0.058715585 0.000000000 5 1 -0.053827074 0.031077075 0.000000000 6 1 0.050849189 0.029357793 0.000000000 7 7 0.061220334 -0.035345576 0.000000000 8 7 -0.061220334 -0.035345576 0.000000000 9 7 0.000000000 0.070691152 0.000000000 10 5 -0.003947795 -0.002279261 0.000000000 11 5 0.000000000 0.004558521 0.000000000 12 5 0.003947795 -0.002279261 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070691152 RMS 0.032052922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062154151 RMS 0.023187261 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33727 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.33727 0.42117 Eigenvalues --- 0.42117 0.46459 0.46459 0.46459 0.46459 RFO step: Lambda=-6.91740535D-02 EMin= 2.28716384D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04847083 RMS(Int)= 0.00021398 Iteration 2 RMS(Cart)= 0.00021826 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.79D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R2 2.07793 0.05872 0.00000 0.10578 0.10578 2.18370 R3 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R4 2.07793 0.05872 0.00000 0.10578 0.10578 2.18370 R5 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R6 2.07793 0.05872 0.00000 0.10578 0.10578 2.18370 R7 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 R8 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 R9 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 R10 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 R11 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 R12 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 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 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 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 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 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 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A10 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A11 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A12 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06509 A13 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A14 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A15 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06509 A16 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A17 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A18 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06509 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 0.062154 0.000015 NO RMS Force 0.023187 0.000010 NO Maximum Displacement 0.171152 0.000060 NO RMS Displacement 0.048544 0.000040 NO Predicted change in Energy=-3.521959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.445955 0.000000 2 1 0 -2.238820 1.292584 0.000000 3 1 0 -2.118259 -1.222978 0.000000 4 1 0 0.000000 -2.585167 0.000000 5 1 0 2.118259 -1.222978 0.000000 6 1 0 2.238820 1.292584 0.000000 7 7 0 1.217298 -0.702808 0.000000 8 7 0 -1.217298 -0.702808 0.000000 9 7 0 0.000000 1.405615 0.000000 10 5 0 1.238070 0.714800 0.000000 11 5 0 0.000000 -1.429601 0.000000 12 5 0 -1.238070 0.714800 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518448 0.000000 3 H 4.236519 2.518448 0.000000 4 H 5.031122 4.477641 2.518448 0.000000 5 H 4.236519 5.031122 4.236519 2.518448 0.000000 6 H 2.518448 4.477641 5.031122 4.477641 2.518448 7 N 3.375873 3.990782 3.375873 2.241672 1.040340 8 N 3.375873 2.241672 1.040340 2.241672 3.375873 9 N 1.040340 2.241672 3.375873 3.990782 3.375873 10 B 2.128313 3.524571 3.875556 3.524571 2.128313 11 B 3.875556 3.524571 2.128313 1.155567 2.128313 12 B 2.128313 1.155567 2.128313 3.524571 3.875556 6 7 8 9 10 6 H 0.000000 7 N 2.241672 0.000000 8 N 3.990782 2.434597 0.000000 9 N 2.241672 2.434597 2.434597 0.000000 10 B 1.155567 1.417760 2.835216 1.417760 0.000000 11 B 3.524571 1.417760 1.417760 2.835216 2.476141 12 B 3.524571 2.835216 1.417760 1.417760 2.476141 11 12 11 B 0.000000 12 B 2.476141 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 -2.118259 -1.222978 0.000000 2 1 0 0.000000 -2.585167 0.000000 3 1 0 2.118259 -1.222978 0.000000 4 1 0 2.238820 1.292584 0.000000 5 1 0 0.000000 2.445955 0.000000 6 1 0 -2.238820 1.292584 0.000000 7 7 0 0.000000 1.405615 0.000000 8 7 0 1.217298 -0.702808 0.000000 9 7 0 -1.217298 -0.702808 0.000000 10 5 0 -1.238070 0.714800 0.000000 11 5 0 1.238070 0.714800 0.000000 12 5 0 0.000000 -1.429601 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537155 5.3537155 2.6768578 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 199.1104380483 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: "chk.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) = -242.678833018 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 -0.025497278 0.000000000 2 1 -0.018291167 0.010560410 0.000000000 3 1 0.022081291 0.012748639 0.000000000 4 1 0.000000000 -0.021120821 0.000000000 5 1 -0.022081291 0.012748639 0.000000000 6 1 0.018291167 0.010560410 0.000000000 7 7 0.023341633 -0.013476298 0.000000000 8 7 -0.023341633 -0.013476298 0.000000000 9 7 0.000000000 0.026952596 0.000000000 10 5 -0.001276654 -0.000737076 0.000000000 11 5 0.000000000 0.001474153 0.000000000 12 5 0.001276654 -0.000737076 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026952596 RMS 0.012331585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025497278 RMS 0.008769263 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22174 0.32684 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.34818 0.42230 Eigenvalues --- 0.42230 0.46459 0.46459 0.46459 0.46940 RFO step: Lambda=-1.64593431D-04 EMin= 2.28716384D-02 Quartic linear search produced a step of 0.59646. Iteration 1 RMS(Cart)= 0.02877404 RMS(Int)= 0.00007151 Iteration 2 RMS(Cart)= 0.00007762 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.49D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96596 -0.02550 -0.06679 -0.00935 -0.07614 1.88982 R2 2.18370 0.02112 0.06309 -0.00520 0.05790 2.24160 R3 1.96596 -0.02550 -0.06679 -0.00935 -0.07614 1.88982 R4 2.18370 0.02112 0.06309 -0.00520 0.05790 2.24160 R5 1.96596 -0.02550 -0.06679 -0.00935 -0.07614 1.88982 R6 2.18370 0.02112 0.06309 -0.00520 0.05790 2.24160 R7 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 R8 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 R9 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 R10 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 R11 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 R12 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 A1 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A2 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A3 2.12370 0.00455 0.01748 0.00105 0.01852 2.14222 A4 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A5 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A6 2.12370 0.00455 0.01748 0.00105 0.01852 2.14222 A7 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A8 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A9 2.12370 0.00455 0.01748 0.00105 0.01852 2.14222 A10 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A11 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A12 2.06509 -0.00455 -0.01748 -0.00105 -0.01852 2.04657 A13 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A14 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A15 2.06509 -0.00455 -0.01748 -0.00105 -0.01852 2.04657 A16 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A17 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A18 2.06509 -0.00455 -0.01748 -0.00105 -0.01852 2.04657 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 0.025497 0.000015 NO RMS Force 0.008769 0.000010 NO Maximum Displacement 0.093589 0.000060 NO RMS Displacement 0.028801 0.000040 NO Predicted change in Energy=-5.950631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.409077 0.000000 2 1 0 -2.281710 1.317346 0.000000 3 1 0 -2.086322 -1.204539 0.000000 4 1 0 0.000000 -2.634692 0.000000 5 1 0 2.086322 -1.204539 0.000000 6 1 0 2.281710 1.317346 0.000000 7 7 0 1.220254 -0.704514 0.000000 8 7 0 -1.220254 -0.704514 0.000000 9 7 0 0.000000 1.409028 0.000000 10 5 0 1.254428 0.724244 0.000000 11 5 0 0.000000 -1.448489 0.000000 12 5 0 -1.254428 0.724244 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529442 0.000000 3 H 4.172644 2.529442 0.000000 4 H 5.043769 4.563421 2.529442 0.000000 5 H 4.172644 5.043769 4.172644 2.529442 0.000000 6 H 2.529442 4.563421 5.043769 4.563421 2.529442 7 N 3.344170 4.043720 3.344170 2.283552 1.000049 8 N 3.344170 2.283552 1.000049 2.283552 3.344170 9 N 1.000049 2.283552 3.344170 4.043720 3.344170 10 B 2.100536 3.585533 3.857566 3.585533 2.100536 11 B 3.857566 3.585533 2.100536 1.186203 2.100536 12 B 2.100536 1.186203 2.100536 3.585533 3.857566 6 7 8 9 10 6 H 0.000000 7 N 2.283552 0.000000 8 N 4.043720 2.440508 0.000000 9 N 2.283552 2.440508 2.440508 0.000000 10 B 1.186203 1.429167 2.857517 1.429167 0.000000 11 B 3.585533 1.429167 1.429167 2.857517 2.508856 12 B 3.585533 2.857517 1.429167 1.429167 2.508856 11 12 11 B 0.000000 12 B 2.508856 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 -2.086322 -1.204539 0.000000 2 1 0 0.000000 -2.634692 0.000000 3 1 0 2.086322 -1.204539 0.000000 4 1 0 2.281710 1.317346 0.000000 5 1 0 0.000000 2.409077 0.000000 6 1 0 -2.281710 1.317346 0.000000 7 7 0 0.000000 1.409028 0.000000 8 7 0 1.220254 -0.704514 0.000000 9 7 0 -1.220254 -0.704514 0.000000 10 5 0 -1.254428 0.724244 0.000000 11 5 0 1.254428 0.724244 0.000000 12 5 0 0.000000 -1.448489 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854257 5.2854257 2.6427129 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 198.1669487953 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: "chk.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) = -242.684238725 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 0.008831655 0.000000000 2 1 -0.003749527 0.002164790 0.000000000 3 1 -0.007648438 -0.004415828 0.000000000 4 1 0.000000000 -0.004329580 0.000000000 5 1 0.007648438 -0.004415828 0.000000000 6 1 0.003749527 0.002164790 0.000000000 7 7 -0.007102536 0.004100651 0.000000000 8 7 0.007102536 0.004100651 0.000000000 9 7 0.000000000 -0.008201302 0.000000000 10 5 -0.002214125 -0.001278326 0.000000000 11 5 0.000000000 0.002556651 0.000000000 12 5 0.002214125 -0.001278326 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008831655 RMS 0.003769850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008831655 RMS 0.002355702 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 5.4764D-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 --- 0.21825 0.22000 0.22000 0.29905 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42285 0.42285 Eigenvalues --- 0.43424 0.46107 0.46459 0.46459 0.46459 RFO step: Lambda=-6.82635712D-04 EMin= 2.28716384D-02 Quartic linear search produced a step of -0.07948. Iteration 1 RMS(Cart)= 0.00722607 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.87D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88982 0.00883 0.00605 0.01410 0.02015 1.90997 R2 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R3 1.88982 0.00883 0.00605 0.01410 0.02015 1.90997 R4 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R5 1.88982 0.00883 0.00605 0.01410 0.02015 1.90997 R6 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R7 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 R8 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 R9 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 R10 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 R11 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 R12 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 A1 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A2 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A3 2.14222 0.00027 -0.00147 0.00378 0.00231 2.14453 A4 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A5 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A6 2.14222 0.00027 -0.00147 0.00378 0.00231 2.14453 A7 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A8 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A9 2.14222 0.00027 -0.00147 0.00378 0.00231 2.14453 A10 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A11 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A12 2.04657 -0.00027 0.00147 -0.00378 -0.00231 2.04426 A13 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A14 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A15 2.04657 -0.00027 0.00147 -0.00378 -0.00231 2.04426 A16 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A17 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A18 2.04657 -0.00027 0.00147 -0.00378 -0.00231 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 0.008832 0.000015 NO RMS Force 0.002356 0.000010 NO Maximum Displacement 0.021867 0.000060 NO RMS Displacement 0.007225 0.000040 NO Predicted change in Energy=-3.839142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.420649 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 -2.645656 0.000000 5 1 0 2.096343 -1.210324 0.000000 6 1 0 2.291205 1.322828 0.000000 7 7 0 1.221041 -0.704968 0.000000 8 7 0 -1.221041 -0.704968 0.000000 9 7 0 0.000000 1.409937 0.000000 10 5 0 1.256910 0.725677 0.000000 11 5 0 0.000000 -1.451355 0.000000 12 5 0 -1.256910 0.725677 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 5.066305 4.582411 2.540636 0.000000 5 H 4.192686 5.066305 4.192686 2.540636 0.000000 6 H 2.540636 4.582411 5.066305 4.582411 2.540636 7 N 3.355655 4.055593 3.355655 2.292861 1.010712 8 N 3.355655 2.292861 1.010712 2.292861 3.355655 9 N 1.010712 2.292861 3.355655 4.055593 3.355655 10 B 2.110154 3.598015 3.872004 3.598015 2.110154 11 B 3.872004 3.598015 2.110154 1.194301 2.110154 12 B 2.110154 1.194301 2.110154 3.598015 3.872004 6 7 8 9 10 6 H 0.000000 7 N 2.292861 0.000000 8 N 4.055593 2.442082 0.000000 9 N 2.292861 2.442082 2.442082 0.000000 10 B 1.194301 1.431096 2.861292 1.431096 0.000000 11 B 3.598015 1.431096 1.431096 2.861292 2.513821 12 B 3.598015 2.861292 1.431096 1.431096 2.513821 11 12 11 B 0.000000 12 B 2.513821 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 -2.645656 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 2.420649 0.000000 6 1 0 -2.291205 1.322828 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 -1.256910 0.725677 0.000000 11 5 0 1.256910 0.725677 0.000000 12 5 0 0.000000 -1.451355 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654322 5.2654322 2.6327161 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 197.6841478374 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: "chk.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) = -242.684594563 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 -0.000894503 0.000000000 2 1 -0.000320578 0.000185086 0.000000000 3 1 0.000774662 0.000447251 0.000000000 4 1 0.000000000 -0.000370172 0.000000000 5 1 -0.000774662 0.000447251 0.000000000 6 1 0.000320578 0.000185086 0.000000000 7 7 0.000397282 -0.000229371 0.000000000 8 7 -0.000397282 -0.000229371 0.000000000 9 7 0.000000000 0.000458742 0.000000000 10 5 -0.000623744 -0.000360119 0.000000000 11 5 0.000000000 0.000720238 0.000000000 12 5 0.000623744 -0.000360119 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894503 RMS 0.000372642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894503 RMS 0.000263278 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= 9.2102D-01 1.3577D-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 --- 0.21588 0.22000 0.22000 0.27743 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42295 0.42295 Eigenvalues --- 0.46328 0.46459 0.46459 0.46459 0.49206 RFO step: Lambda=-5.49900491D-06 EMin= 2.28716384D-02 Quartic linear search produced a step of -0.05718. Iteration 1 RMS(Cart)= 0.00069515 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.04D-11 for atom 6. 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 0.00119 2.25809 R3 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R4 2.25690 0.00037 -0.00087 0.00207 0.00119 2.25809 R5 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R6 2.25690 0.00037 -0.00087 0.00207 0.00119 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 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A2 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A3 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A4 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A5 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A6 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A7 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A8 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A9 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A10 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A11 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A12 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A13 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A14 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A15 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A16 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A17 2.11946 0.00002 -0.00007 0.00012 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 0.000895 0.000015 NO RMS Force 0.000263 0.000010 NO Maximum Displacement 0.002683 0.000060 NO RMS Displacement 0.000695 0.000040 NO Predicted change in Energy=-4.028682D-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 -2.291416 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 2.291416 1.322950 0.000000 7 7 0 1.220644 -0.704739 0.000000 8 7 0 -1.220644 -0.704739 0.000000 9 7 0 0.000000 1.409479 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 4.190227 2.540161 0.000000 4 H 5.065128 4.582833 2.540161 0.000000 5 H 4.190227 5.065128 4.190227 2.540161 0.000000 6 H 2.540161 4.582833 5.065128 4.582833 2.540161 7 N 3.353975 4.055378 3.353975 2.293050 1.009750 8 N 3.353975 2.293050 1.009750 2.293050 3.353975 9 N 1.009750 2.293050 3.353975 4.055378 3.353975 10 B 2.108969 3.597945 3.870196 3.597945 2.108969 11 B 3.870196 3.597945 2.108969 1.194932 2.108969 12 B 2.108969 1.194932 2.108969 3.597945 3.870196 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055378 2.441289 0.000000 9 N 2.293050 2.441289 2.441289 0.000000 10 B 1.194932 1.430674 2.860446 1.430674 0.000000 11 B 3.597945 1.430674 1.430674 2.860446 2.513150 12 B 3.597945 2.860446 1.430674 1.430674 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 -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 2.291416 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 -2.291416 1.322950 0.000000 7 7 0 0.000000 1.409479 0.000000 8 7 0 1.220644 -0.704739 0.000000 9 7 0 -1.220644 -0.704739 0.000000 10 5 0 -1.256575 0.725484 0.000000 11 5 0 1.256575 0.725484 0.000000 12 5 0 0.000000 -1.450968 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684038 5.2684038 2.6342019 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 197.7427047471 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: "chk.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) = -242.684599011 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 -0.000033381 0.000000000 2 1 -0.000073748 0.000042578 0.000000000 3 1 0.000028909 0.000016691 0.000000000 4 1 0.000000000 -0.000085157 0.000000000 5 1 -0.000028909 0.000016691 0.000000000 6 1 0.000073748 0.000042578 0.000000000 7 7 0.000012837 -0.000007411 0.000000000 8 7 -0.000012837 -0.000007411 0.000000000 9 7 0.000000000 0.000014822 0.000000000 10 5 -0.000174197 -0.000100573 0.000000000 11 5 0.000000000 0.000201145 0.000000000 12 5 0.000174197 -0.000100573 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201145 RMS 0.000063930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085157 RMS 0.000032749 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= 9.2102D-01 1.2750D-02 Trust test= 1.10D+00 RLast= 4.25D-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 --- 0.21786 0.22000 0.22000 0.25896 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42292 0.42292 Eigenvalues --- 0.43439 0.46459 0.46459 0.46459 0.49711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.02544536D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10796 -0.10796 Iteration 1 RMS(Cart)= 0.00007454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.09D-13 for atom 5. 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 2.06928 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 -0.00011 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 -0.00011 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 -0.00011 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 0.00011 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 0.00011 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 0.00011 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 0.000250 0.000060 NO RMS Displacement 0.000075 0.000040 NO Predicted change in Energy=-9.246037D-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 7 0 1.220614 -0.704722 0.000000 8 7 0 -1.220614 -0.704722 0.000000 9 7 0 0.000000 1.409443 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 4.190078 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 N 3.353867 4.055386 3.353867 2.293084 1.009699 8 N 3.353867 2.293084 1.009699 2.293084 3.353867 9 N 1.009699 2.293084 3.353867 4.055386 3.353867 10 B 2.108885 3.597883 3.869978 3.597883 2.108885 11 B 3.869978 3.597883 2.108885 1.195107 2.108885 12 B 2.108885 1.195107 2.108885 3.597883 3.869978 6 7 8 9 10 6 H 0.000000 7 N 2.293084 0.000000 8 N 4.055386 2.441227 0.000000 9 N 2.293084 2.441227 2.441227 0.000000 10 B 1.195107 1.430588 2.860279 1.430588 0.000000 11 B 3.597883 1.430588 1.430588 2.860279 2.512921 12 B 3.597883 2.860279 1.430588 1.430588 2.512921 11 12 11 B 0.000000 12 B 2.512921 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 7 0 0.000000 1.409443 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 1.256460 0.725418 0.000000 12 5 0 0.000000 -1.450835 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688832 5.2688832 2.6344416 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 197.7509032870 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: "chk.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 0.000008167 0.000000000 2 1 -0.000007407 0.000004277 0.000000000 3 1 -0.000007073 -0.000004084 0.000000000 4 1 0.000000000 -0.000008553 0.000000000 5 1 0.000007073 -0.000004084 0.000000000 6 1 0.000007407 0.000004277 0.000000000 7 7 0.000005357 -0.000003093 0.000000000 8 7 -0.000005357 -0.000003093 0.000000000 9 7 0.000000000 0.000006186 0.000000000 10 5 -0.000027370 -0.000015802 0.000000000 11 5 0.000000000 0.000031604 0.000000000 12 5 0.000027370 -0.000015802 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031604 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 0.000009629 RMS 0.000005059 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=-9.25D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.95D-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 --- 0.19370 0.22000 0.22000 0.25328 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42292 0.42292 Eigenvalues --- 0.43882 0.46459 0.46459 0.46459 0.49173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.25297 -0.27957 0.02660 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.94D-13 for atom 6. 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 2.06934 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=-3.023822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,12) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,11) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1951 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,11) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(5,7,10) 118.5642 -DE/DX = 0.0 ! ! A2 A(5,7,11) 118.5642 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8716 -DE/DX = 0.0 ! ! A4 A(3,8,11) 118.5642 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5642 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8716 -DE/DX = 0.0 ! ! A7 A(1,9,10) 118.5642 -DE/DX = 0.0 ! ! A8 A(1,9,12) 118.5642 -DE/DX = 0.0 ! ! A9 A(10,9,12) 122.8716 -DE/DX = 0.0 ! ! A10 A(6,10,7) 121.4358 -DE/DX = 0.0 ! ! A11 A(6,10,9) 121.4358 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.1284 -DE/DX = 0.0 ! ! A13 A(4,11,7) 121.4358 -DE/DX = 0.0 ! ! A14 A(4,11,8) 121.4358 -DE/DX = 0.0 ! ! A15 A(7,11,8) 117.1284 -DE/DX = 0.0 ! ! A16 A(2,12,8) 121.4358 -DE/DX = 0.0 ! ! A17 A(2,12,9) 121.4358 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1284 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0 -DE/DX = 0.0 ! ! D2 D(5,7,10,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,11,4) 0.0 -DE/DX = 0.0 ! ! D6 D(5,7,11,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,4) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0 -DE/DX = 0.0 ! ! D9 D(3,8,11,4) 0.0 -DE/DX = 0.0 ! ! D10 D(3,8,11,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,11,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.0 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(11,8,12,2) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(1,9,10,6) 0.0 -DE/DX = 0.0 ! ! D18 D(1,9,10,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,10,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) 0.0 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) 0.0 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,9,12,2) 180.0 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419143 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 7 0 1.220614 -0.704722 0.000000 8 7 0 -1.220614 -0.704722 0.000000 9 7 0 0.000000 1.409443 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 4.190078 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 N 3.353867 4.055386 3.353867 2.293084 1.009699 8 N 3.353867 2.293084 1.009699 2.293084 3.353867 9 N 1.009699 2.293084 3.353867 4.055386 3.353867 10 B 2.108885 3.597883 3.869978 3.597883 2.108885 11 B 3.869978 3.597883 2.108885 1.195107 2.108885 12 B 2.108885 1.195107 2.108885 3.597883 3.869978 6 7 8 9 10 6 H 0.000000 7 N 2.293084 0.000000 8 N 4.055386 2.441227 0.000000 9 N 2.293084 2.441227 2.441227 0.000000 10 B 1.195107 1.430588 2.860279 1.430588 0.000000 11 B 3.597883 1.430588 1.430588 2.860279 2.512921 12 B 3.597883 2.860279 1.430588 1.430588 2.512921 11 12 11 B 0.000000 12 B 2.512921 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 7 0 0.000000 1.409443 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 1.256460 0.725418 0.000000 12 5 0 0.000000 -1.450835 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688832 5.2688832 2.6344416 ********************************************************************** 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 N 0.002242 -0.000062 0.002242 -0.037327 0.356212 -0.037327 8 N 0.002242 -0.037327 0.356212 -0.037327 0.002242 -0.000062 9 N 0.356212 -0.037327 0.002242 -0.000062 0.002242 -0.037327 10 B -0.030046 0.002908 0.000833 0.002908 -0.030046 0.383122 11 B 0.000833 0.002908 -0.030046 0.383122 -0.030046 0.002908 12 B -0.030046 0.383122 -0.030046 0.002908 0.000833 0.002908 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356212 -0.030046 0.000833 -0.030046 2 H -0.000062 -0.037327 -0.037327 0.002908 0.002908 0.383122 3 H 0.002242 0.356212 0.002242 0.000833 -0.030046 -0.030046 4 H -0.037327 -0.037327 -0.000062 0.002908 0.383122 0.002908 5 H 0.356212 0.002242 0.002242 -0.030046 -0.030046 0.000833 6 H -0.037327 -0.000062 -0.037327 0.383122 0.002908 0.002908 7 N 6.334877 -0.026628 -0.026628 0.460196 0.460196 -0.017049 8 N -0.026628 6.334877 -0.026628 -0.017049 0.460196 0.460196 9 N -0.026628 -0.026628 6.334877 0.460196 -0.017049 0.460196 10 B 0.460196 -0.017049 0.460196 3.477722 -0.009025 -0.009025 11 B 0.460196 0.460196 -0.017049 -0.009025 3.477722 -0.009025 12 B -0.017049 0.460196 0.460196 -0.009025 -0.009025 3.477722 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 N -0.470943 8 N -0.470943 9 N -0.470943 10 B 0.307304 11 B 0.307304 12 B 0.307304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220544 8 N -0.220544 9 N -0.220544 10 B 0.220544 11 B 0.220544 12 B 0.220544 Electronic spatial extent (au): = 476.2365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2455 YY= -33.2455 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1920 ZZ= -2.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3965 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3965 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8709 YYYY= -303.8709 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7535 YYZZ= -61.7535 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977509032870D+02 E-N=-9.595041011695D+02 KE= 2.403803067374D+02 Symmetry A1 KE= 1.512551833888D+02 Symmetry A2 KE= 2.950926211948D+00 Symmetry B1 KE= 8.093704201163D+01 Symmetry B2 KE= 5.237155125033D+00 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\13-Dec- 2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine scf=conver=9\\Borazine Optimisation\\0,1\H,0.0000000006,2.419 1426217,0.\H,-2.2914533055,1.3229711851,0.\H,-2.0950389646,-1.20957130 79,0.\H,-0.0000000006,-2.6459423642,0.\H,2.095038964,-1.2095713088,0.\ H,2.2914533061,1.3229711841,0.\N,1.2206137117,-0.7047216537,0.\N,-1.22 0613712,-0.7047216532,0.\N,0.0000000003,1.4094433119,0.\B,1.2564602512 ,0.7254176656,0.\B,-0.0000000003,-1.4508353267,0.\B,-1.2564602509,0.72 54176661,0.\\Version=ES64L-G09RevD.01\HF=-242.6845991\RMSD=8.816e-11\R MSF=9.904e-06\Dipole=0.,0.,0.\Quadrupole=0.8861872,0.8861872,-1.772374 4,0.,0.,0.\PG=D03H [3C2(H1B1.N1H1)]\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 1 minutes 35.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Dec 13 14:31:46 2014.