Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=H:\Y3C Inorganic\PROJECT\lkb_borazine_opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Borazine Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.80861 -1.83788 0.00045 H 1.68581 -1.83807 0.00132 H 2.93352 0.32227 0.00063 H 1.68639 2.48284 -0.00126 H -0.80876 2.4829 -0.00263 H -2.05584 0.3226 -0.00086 N -0.25864 1.53062 -0.00168 N -0.25886 -0.88556 0. N 1.83384 0.32219 0. B -0.95624 0.32242 -0.00068 B 1.13619 1.5307 -0.0012 B 1.1363 -0.88556 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0997 estimate D2E/DX2 ! ! R3 R(3,9) 1.0997 estimate D2E/DX2 ! ! R4 R(4,11) 1.0997 estimate D2E/DX2 ! ! R5 R(5,7) 1.0998 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3951 estimate D2E/DX2 ! ! R8 R(7,11) 1.3948 estimate D2E/DX2 ! ! R9 R(8,10) 1.3948 estimate D2E/DX2 ! ! R10 R(8,12) 1.3952 estimate D2E/DX2 ! ! R11 R(9,11) 1.3954 estimate D2E/DX2 ! ! R12 R(9,12) 1.3947 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.984 estimate D2E/DX2 ! ! A2 A(5,7,11) 120.0113 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0047 estimate D2E/DX2 ! ! A4 A(1,8,10) 120.0043 estimate D2E/DX2 ! ! A5 A(1,8,12) 119.9972 estimate D2E/DX2 ! ! A6 A(10,8,12) 119.9985 estimate D2E/DX2 ! ! A7 A(3,9,11) 119.993 estimate D2E/DX2 ! ! A8 A(3,9,12) 120.0128 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9942 estimate D2E/DX2 ! ! A10 A(6,10,7) 119.992 estimate D2E/DX2 ! ! A11 A(6,10,8) 120.008 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0 estimate D2E/DX2 ! ! A13 A(4,11,7) 120.0249 estimate D2E/DX2 ! ! A14 A(4,11,9) 119.9811 estimate D2E/DX2 ! ! A15 A(7,11,9) 119.994 estimate D2E/DX2 ! ! A16 A(2,12,8) 119.9808 estimate D2E/DX2 ! ! A17 A(2,12,9) 120.0106 estimate D2E/DX2 ! ! A18 A(8,12,9) 120.0086 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0007 estimate D2E/DX2 ! ! D2 D(5,7,10,8) 179.975 estimate D2E/DX2 ! ! D3 D(11,7,10,6) 179.9881 estimate D2E/DX2 ! ! D4 D(11,7,10,8) -0.0376 estimate D2E/DX2 ! ! D5 D(5,7,11,4) 0.0311 estimate D2E/DX2 ! ! D6 D(5,7,11,9) -179.9995 estimate D2E/DX2 ! ! D7 D(10,7,11,4) -179.9563 estimate D2E/DX2 ! ! D8 D(10,7,11,9) 0.0131 estimate D2E/DX2 ! ! D9 D(1,8,10,6) -0.0056 estimate D2E/DX2 ! ! D10 D(1,8,10,7) -179.9798 estimate D2E/DX2 ! ! D11 D(12,8,10,6) 179.9892 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0149 estimate D2E/DX2 ! ! D13 D(1,8,12,2) -0.052 estimate D2E/DX2 ! ! D14 D(1,8,12,9) -179.9729 estimate D2E/DX2 ! ! D15 D(10,8,12,2) 179.9532 estimate D2E/DX2 ! ! D16 D(10,8,12,9) 0.0323 estimate D2E/DX2 ! ! D17 D(3,9,11,4) -0.0151 estimate D2E/DX2 ! ! D18 D(3,9,11,7) -179.9846 estimate D2E/DX2 ! ! D19 D(12,9,11,4) -179.9964 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0341 estimate D2E/DX2 ! ! D21 D(3,9,12,2) 0.041 estimate D2E/DX2 ! ! D22 D(3,9,12,8) 179.9619 estimate D2E/DX2 ! ! D23 D(11,9,12,2) -179.9777 estimate D2E/DX2 ! ! D24 D(11,9,12,8) -0.0568 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 -0.808615 -1.837876 0.000450 2 1 0 1.685812 -1.838072 0.001315 3 1 0 2.933522 0.322272 0.000634 4 1 0 1.686388 2.482844 -0.001258 5 1 0 -0.808759 2.482904 -0.002631 6 1 0 -2.055842 0.322600 -0.000862 7 7 0 -0.258637 1.530623 -0.001678 8 7 0 -0.258856 -0.885559 0.000000 9 7 0 1.833842 0.322192 0.000000 10 5 0 -0.956238 0.322417 -0.000682 11 5 0 1.136188 1.530701 -0.001199 12 5 0 1.136304 -0.885559 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 N 3.413102 3.889601 3.413209 2.165606 1.099761 8 N 1.099610 2.165414 3.413229 3.889745 3.413055 9 N 3.412986 2.165330 1.099680 2.165678 3.413506 10 B 2.165331 3.412938 3.889760 3.413344 2.165516 11 B 3.889675 3.413316 2.165806 1.099680 2.165528 12 B 2.165553 1.099655 2.165375 3.413024 3.889707 6 7 8 9 10 6 H 0.000000 7 N 2.165471 0.000000 8 N 2.165365 2.416183 0.000000 9 N 3.889684 2.416356 2.416205 0.000000 10 B 1.099604 1.395138 1.394829 2.790080 0.000000 11 B 3.412999 1.394825 2.790065 1.395427 2.416236 12 B 3.413128 2.789946 1.395160 1.394712 2.416183 11 12 11 B 0.000000 12 B 2.416260 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.295934 2.476980 0.000011 2 1 0 -1.997045 1.494934 0.000166 3 1 0 -2.293277 -0.982184 0.000483 4 1 0 -0.296134 -2.477121 0.000300 5 1 0 1.997454 -1.494667 -0.000362 6 1 0 2.293125 0.982168 0.000408 7 7 0 1.116798 -0.835941 -0.000163 8 7 0 0.165583 1.385123 0.000001 9 7 0 -1.282472 -0.549091 0.000162 10 5 0 1.282286 0.549347 0.000275 11 5 0 -0.165308 -1.385251 -0.000081 12 5 0 -1.116862 0.835754 -0.000396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035910 5.5032328 2.7517061 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4996897819 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 4.79D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643801002 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31520 -14.31517 -14.31516 -6.72244 -6.72238 Alpha occ. eigenvalues -- -6.72235 -0.89037 -0.82752 -0.82750 -0.53976 Alpha occ. eigenvalues -- -0.52465 -0.52463 -0.43622 -0.43198 -0.43198 Alpha occ. eigenvalues -- -0.38972 -0.36794 -0.31465 -0.31458 -0.27703 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03659 0.03664 0.05600 0.09770 0.09774 Alpha virt. eigenvalues -- 0.13942 0.18926 0.21995 0.21997 0.25082 Alpha virt. eigenvalues -- 0.29744 0.29747 0.31252 0.36643 0.36648 Alpha virt. eigenvalues -- 0.42461 0.42464 0.42997 0.47722 0.48273 Alpha virt. eigenvalues -- 0.48276 0.58169 0.58171 0.68623 0.71746 Alpha virt. eigenvalues -- 0.78011 0.78014 0.79155 0.79156 0.80879 Alpha virt. eigenvalues -- 0.80883 0.82746 0.89474 0.92629 0.92921 Alpha virt. eigenvalues -- 0.92927 1.02328 1.09150 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22399 1.23332 1.23338 1.29134 Alpha virt. eigenvalues -- 1.29137 1.30196 1.31427 1.31432 1.45583 Alpha virt. eigenvalues -- 1.45589 1.51666 1.69797 1.78305 1.78312 Alpha virt. eigenvalues -- 1.88297 1.88309 1.88338 1.88349 1.94705 Alpha virt. eigenvalues -- 1.94928 1.94934 2.01126 2.18252 2.18269 Alpha virt. eigenvalues -- 2.28914 2.28921 2.29463 2.34591 2.38504 Alpha virt. eigenvalues -- 2.38509 2.38851 2.40596 2.40600 2.49018 Alpha virt. eigenvalues -- 2.54049 2.54065 2.54243 2.55868 2.55871 Alpha virt. eigenvalues -- 2.72623 2.77338 2.77343 2.91694 2.93561 Alpha virt. eigenvalues -- 2.93584 3.16903 3.16906 3.17973 3.21034 Alpha virt. eigenvalues -- 3.50219 3.50231 3.61405 3.61416 3.64335 Alpha virt. eigenvalues -- 4.11380 4.19282 4.19290 4.26964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470667 -0.005331 -0.000093 0.000014 -0.000093 -0.005337 2 H -0.005331 0.798210 -0.005335 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005335 0.470683 -0.005324 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005324 0.798087 -0.005334 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005334 0.470708 -0.005333 6 H -0.005337 -0.000221 0.000014 -0.000221 -0.005333 0.798110 7 N 0.002080 -0.000057 0.002076 -0.045313 0.342373 -0.045358 8 N 0.342411 -0.045391 0.002078 -0.000057 0.002078 -0.045336 9 N 0.002077 -0.045363 0.342390 -0.045366 0.002079 -0.000057 10 B -0.029179 0.004386 0.001017 0.004374 -0.029159 0.380291 11 B 0.001017 0.004380 -0.029150 0.380286 -0.029173 0.004379 12 B -0.029151 0.380280 -0.029176 0.004380 0.001017 0.004380 7 8 9 10 11 12 1 H 0.002080 0.342411 0.002077 -0.029179 0.001017 -0.029151 2 H -0.000057 -0.045391 -0.045363 0.004386 0.004380 0.380280 3 H 0.002076 0.002078 0.342390 0.001017 -0.029150 -0.029176 4 H -0.045313 -0.000057 -0.045366 0.004374 0.380286 0.004380 5 H 0.342373 0.002078 0.002079 -0.029159 -0.029173 0.001017 6 H -0.045358 -0.045336 -0.000057 0.380291 0.004379 0.004380 7 N 6.286868 -0.020932 -0.020929 0.479087 0.479400 -0.022883 8 N -0.020932 6.286884 -0.020901 0.479403 -0.022892 0.479101 9 N -0.020929 -0.020901 6.287137 -0.022893 0.479012 0.479377 10 B 0.479087 0.479403 -0.022893 3.484367 -0.011243 -0.011242 11 B 0.479400 -0.022892 0.479012 -0.011243 3.484300 -0.011245 12 B -0.022883 0.479101 0.479377 -0.011242 -0.011245 3.484240 Mulliken charges: 1 1 H 0.250919 2 H -0.085351 3 H 0.250913 4 H -0.085307 5 H 0.250917 6 H -0.085311 7 N -0.436412 8 N -0.436447 9 N -0.436563 10 B 0.270791 11 B 0.270928 12 B 0.270923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185495 8 N -0.185527 9 N -0.185651 10 B 0.185479 11 B 0.185621 12 B 0.185572 Electronic spatial extent (au): = 458.6925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0009 Z= -0.0007 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3452 YY= -32.3463 ZZ= -36.4058 XY= 0.0005 XZ= -0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3539 YY= 1.3528 ZZ= -2.7067 XY= 0.0005 XZ= -0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5505 YYY= 14.9097 ZZZ= -0.0002 XYY= 5.5558 XXY= -14.9124 XXZ= 0.0006 XZZ= 0.0005 YZZ= 0.0004 YYZ= -0.0016 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5838 YYYY= -278.5911 ZZZZ= -35.7174 XXXY= 0.0002 XXXZ= -0.0210 YYYX= 0.0048 YYYZ= 0.0033 ZZZX= -0.0018 ZZZY= 0.0001 XXYY= -92.8663 XXZZ= -58.7367 YYZZ= -58.7344 XXYZ= -0.0017 YYXZ= -0.0060 ZZXY= 0.0001 N-N= 2.014996897819D+02 E-N=-9.674879528931D+02 KE= 2.408025614091D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.031086767 0.053835984 -0.000022923 2 1 0.029334525 -0.050824660 0.000017874 3 1 -0.062207848 -0.000018071 -0.000042144 4 1 0.029313675 0.050790941 -0.000024241 5 1 0.031144287 -0.053871216 0.000062524 6 1 -0.058704165 0.000010003 0.000005884 7 7 -0.035560110 0.061190258 -0.000067282 8 7 -0.035223421 -0.061307160 0.000002605 9 7 0.070698835 0.000413258 -0.000006858 10 5 0.004503453 0.000128720 -0.000044670 11 5 -0.001997629 -0.004148624 0.000029950 12 5 -0.002388367 0.003800567 0.000089280 ------------------------------------------------------------------- Cartesian Forces: Max 0.070698835 RMS 0.032060548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062226024 RMS 0.023187384 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 --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-6.91863286D-02 EMin= 2.28422329D-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)= 0.04846089 RMS(Int)= 0.00021391 Iteration 2 RMS(Cart)= 0.00021819 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.06217 0.00000 -0.11198 -0.11198 1.96599 R2 2.07805 0.05868 0.00000 0.10571 0.10571 2.18376 R3 2.07809 -0.06221 0.00000 -0.11207 -0.11207 1.96602 R4 2.07809 0.05864 0.00000 0.10565 0.10565 2.18374 R5 2.07825 -0.06223 0.00000 -0.11213 -0.11213 1.96612 R6 2.07795 0.05870 0.00000 0.10574 0.10574 2.18369 R7 2.63643 0.03127 0.00000 0.04291 0.04291 2.67934 R8 2.63584 0.03147 0.00000 0.04313 0.04313 2.67897 R9 2.63584 0.03144 0.00000 0.04310 0.04310 2.67895 R10 2.63647 0.03129 0.00000 0.04294 0.04294 2.67941 R11 2.63697 0.03106 0.00000 0.04265 0.04265 2.67963 R12 2.63562 0.03150 0.00000 0.04316 0.04316 2.67878 A1 2.09411 -0.00577 0.00000 -0.01458 -0.01458 2.07953 A2 2.09459 -0.00582 0.00000 -0.01475 -0.01475 2.07984 A3 2.09448 0.01159 0.00000 0.02933 0.02933 2.12381 A4 2.09447 -0.00578 0.00000 -0.01464 -0.01464 2.07983 A5 2.09435 -0.00578 0.00000 -0.01466 -0.01466 2.07969 A6 2.09437 0.01156 0.00000 0.02930 0.02930 2.12367 A7 2.09427 -0.00576 0.00000 -0.01457 -0.01457 2.07970 A8 2.09462 -0.00580 0.00000 -0.01469 -0.01469 2.07993 A9 2.09429 0.01157 0.00000 0.02926 0.02926 2.12356 A10 2.09426 0.00580 0.00000 0.01467 0.01467 2.10893 A11 2.09453 0.00581 0.00000 0.01471 0.01471 2.10924 A12 2.09440 -0.01161 0.00000 -0.02938 -0.02938 2.06502 A13 2.09483 0.00574 0.00000 0.01453 0.01453 2.10936 A14 2.09407 0.00580 0.00000 0.01471 0.01471 2.10877 A15 2.09429 -0.01154 0.00000 -0.02924 -0.02924 2.06505 A16 2.09406 0.00579 0.00000 0.01466 0.01466 2.10872 A17 2.09458 0.00578 0.00000 0.01462 0.01462 2.10920 A18 2.09455 -0.01157 0.00000 -0.02928 -0.02928 2.06526 D1 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D2 3.14116 0.00001 0.00000 0.00008 0.00008 3.14123 D3 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14138 D4 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00054 D5 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D6 -3.14158 0.00000 0.00000 0.00003 0.00002 -3.14156 D7 -3.14083 -0.00002 0.00000 -0.00015 -0.00015 -3.14098 D8 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 D9 -0.00010 0.00001 0.00000 0.00007 0.00008 -0.00002 D10 -3.14124 -0.00001 0.00000 -0.00005 -0.00005 -3.14129 D11 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D12 0.00026 -0.00001 0.00000 -0.00005 -0.00004 0.00022 D13 -0.00091 0.00003 0.00000 0.00021 0.00021 -0.00070 D14 -3.14112 -0.00002 0.00000 -0.00015 -0.00015 -3.14127 D15 3.14078 0.00002 0.00000 0.00020 0.00021 3.14098 D16 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 D17 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00023 D18 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D19 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D20 0.00060 -0.00002 0.00000 -0.00014 -0.00015 0.00045 D21 0.00072 -0.00002 0.00000 -0.00017 -0.00017 0.00055 D22 3.14093 0.00003 0.00000 0.00019 0.00019 3.14112 D23 -3.14120 -0.00002 0.00000 -0.00012 -0.00012 -3.14132 D24 -0.00099 0.00003 0.00000 0.00024 0.00024 -0.00076 Item Value Threshold Converged? Maximum Force 0.062226 0.000450 NO RMS Force 0.023187 0.000300 NO Maximum Displacement 0.171212 0.001800 NO RMS Displacement 0.048534 0.001200 NO Predicted change in Energy=-3.522355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.784260 -1.795774 0.000416 2 1 0 1.731075 -1.916439 0.001369 3 1 0 2.884840 0.322333 0.000522 4 1 0 1.731611 2.561182 -0.001322 5 1 0 -0.784290 2.440717 -0.002544 6 1 0 -2.146443 0.322664 -0.000940 7 7 0 -0.263956 1.539753 -0.001655 8 7 0 -0.264156 -0.894757 0.000017 9 7 0 1.844466 0.322294 -0.000001 10 5 0 -0.990885 0.322438 -0.000741 11 5 0 1.153539 1.560574 -0.001172 12 5 0 1.153573 -0.915492 0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518228 0.000000 3 H 4.236587 2.518585 0.000000 4 H 5.031170 4.477621 2.518410 0.000000 5 H 4.236492 5.031092 4.236753 2.518783 0.000000 6 H 2.518595 4.477581 5.031283 4.477752 2.518256 7 N 3.375865 3.990667 3.375949 2.241785 1.040425 8 N 1.040355 2.241603 3.376016 3.990815 3.375787 9 N 3.375857 2.241603 1.040374 2.241731 3.376104 10 B 2.128266 3.524435 3.875725 3.524764 2.128331 11 B 3.875583 3.524652 2.128532 1.155587 2.128341 12 B 2.128402 1.155597 2.128261 3.524399 3.875495 6 7 8 9 10 6 H 0.000000 7 N 2.241666 0.000000 8 N 2.241678 2.434511 0.000000 9 N 3.990909 2.434677 2.434646 0.000000 10 B 1.155558 1.417845 1.417639 2.835351 0.000000 11 B 3.524529 1.417648 2.835227 1.417998 2.476194 12 B 3.524648 2.835070 1.417881 1.417550 2.476121 11 12 11 B 0.000000 12 B 2.476067 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.308833 2.066316 -0.000018 2 1 0 -1.199442 2.289994 0.000127 3 1 0 -2.444013 0.100402 0.000353 4 1 0 -1.383533 -2.183841 0.000254 5 1 0 1.135191 -2.166616 -0.000310 6 1 0 2.583027 -0.106183 0.000356 7 7 0 0.652229 -1.245078 -0.000140 8 7 0 0.752229 1.187379 -0.000001 9 7 0 -1.404512 0.057791 0.000134 10 5 0 1.428450 -0.058585 0.000219 11 5 0 -0.764928 -1.207772 -0.000057 12 5 0 -0.663458 1.266215 -0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3540075 5.3533578 2.6768414 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1094295316 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.45D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\Y3C Inorganic\PROJECT\lkb_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975268 -0.000001 -0.000002 0.221024 Ang= -25.54 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678824978 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.012751391 0.022090021 -0.000006636 2 1 0.010563825 -0.018277230 -0.000012432 3 1 -0.025524072 -0.000003685 -0.000016868 4 1 0.010537786 0.018281283 -0.000017474 5 1 0.012790436 -0.022119820 0.000029511 6 1 -0.021124760 -0.000004450 0.000005388 7 7 -0.013550178 0.023368480 -0.000023068 8 7 -0.013423252 -0.023422097 -0.000008850 9 7 0.026933663 0.000239624 -0.000024744 10 5 0.001482662 0.000074548 -0.000038169 11 5 -0.000605986 -0.001374799 0.000028770 12 5 -0.000831514 0.001148126 0.000084573 ------------------------------------------------------------------- Cartesian Forces: Max 0.026933663 RMS 0.012340672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025551563 RMS 0.008773208 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 --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22174 0.32672 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34814 0.42221 Eigenvalues --- 0.42237 0.46440 0.46461 0.46467 0.46941 RFO step: Lambda=-1.64386767D-04 EMin= 2.28422344D-02 Quartic linear search produced a step of 0.59500. Iteration 1 RMS(Cart)= 0.02869163 RMS(Int)= 0.00007132 Iteration 2 RMS(Cart)= 0.00007717 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96599 -0.02551 -0.06663 -0.00931 -0.07594 1.89005 R2 2.18376 0.02111 0.06290 -0.00523 0.05767 2.24143 R3 1.96602 -0.02552 -0.06668 -0.00933 -0.07601 1.89001 R4 2.18374 0.02110 0.06286 -0.00520 0.05766 2.24140 R5 1.96612 -0.02555 -0.06672 -0.00943 -0.07614 1.88997 R6 2.18369 0.02112 0.06291 -0.00520 0.05771 2.24140 R7 2.67934 0.01062 0.02553 -0.00403 0.02150 2.70083 R8 2.67897 0.01065 0.02566 -0.00418 0.02148 2.70044 R9 2.67895 0.01069 0.02565 -0.00400 0.02165 2.70060 R10 2.67941 0.01058 0.02555 -0.00417 0.02138 2.70079 R11 2.67963 0.01048 0.02538 -0.00422 0.02116 2.70078 R12 2.67878 0.01075 0.02568 -0.00384 0.02184 2.70062 A1 2.07953 -0.00226 -0.00868 -0.00044 -0.00912 2.07041 A2 2.07984 -0.00229 -0.00878 -0.00053 -0.00931 2.07054 A3 2.12381 0.00456 0.01745 0.00098 0.01843 2.14224 A4 2.07983 -0.00226 -0.00871 -0.00043 -0.00914 2.07068 A5 2.07969 -0.00226 -0.00872 -0.00039 -0.00911 2.07058 A6 2.12367 0.00452 0.01743 0.00082 0.01826 2.14193 A7 2.07970 -0.00229 -0.00867 -0.00065 -0.00932 2.07038 A8 2.07993 -0.00229 -0.00874 -0.00058 -0.00933 2.07060 A9 2.12356 0.00458 0.01741 0.00124 0.01865 2.14221 A10 2.10893 0.00228 0.00873 0.00050 0.00923 2.11816 A11 2.10924 0.00226 0.00875 0.00030 0.00905 2.11829 A12 2.06502 -0.00454 -0.01748 -0.00080 -0.01828 2.04674 A13 2.10936 0.00226 0.00865 0.00047 0.00912 2.11848 A14 2.10877 0.00230 0.00875 0.00068 0.00943 2.11820 A15 2.06505 -0.00456 -0.01740 -0.00115 -0.01855 2.04651 A16 2.10872 0.00230 0.00872 0.00068 0.00941 2.11813 A17 2.10920 0.00227 0.00870 0.00041 0.00911 2.11831 A18 2.06526 -0.00456 -0.01742 -0.00109 -0.01851 2.04675 D1 -0.00003 0.00000 -0.00003 -0.00008 -0.00011 -0.00015 D2 3.14123 0.00001 0.00005 0.00025 0.00029 3.14153 D3 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D4 -0.00054 0.00001 0.00007 0.00039 0.00046 -0.00008 D5 0.00043 -0.00001 -0.00006 -0.00034 -0.00041 0.00002 D6 -3.14156 0.00000 0.00001 0.00002 0.00004 -3.14152 D7 -3.14098 -0.00001 -0.00009 -0.00048 -0.00057 -3.14155 D8 0.00021 0.00000 -0.00001 -0.00011 -0.00013 0.00009 D9 -0.00002 0.00001 0.00004 0.00017 0.00022 0.00020 D10 -3.14129 -0.00001 -0.00003 -0.00016 -0.00018 -3.14147 D11 3.14148 0.00001 0.00005 0.00020 0.00025 -3.14145 D12 0.00022 0.00000 -0.00003 -0.00014 -0.00015 0.00006 D13 -0.00070 0.00002 0.00013 0.00061 0.00074 0.00004 D14 -3.14127 -0.00001 -0.00009 -0.00035 -0.00043 3.14149 D15 3.14098 0.00002 0.00012 0.00058 0.00071 -3.14149 D16 0.00041 -0.00001 -0.00009 -0.00038 -0.00046 -0.00005 D17 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00010 D18 -3.14142 -0.00001 -0.00006 -0.00026 -0.00032 3.14145 D19 -3.14154 0.00000 -0.00001 -0.00006 -0.00008 3.14157 D20 0.00045 -0.00001 -0.00009 -0.00043 -0.00052 -0.00007 D21 0.00055 -0.00002 -0.00010 -0.00047 -0.00057 -0.00002 D22 3.14112 0.00002 0.00011 0.00050 0.00060 -3.14147 D23 -3.14132 -0.00001 -0.00007 -0.00029 -0.00036 3.14150 D24 -0.00076 0.00002 0.00014 0.00067 0.00081 0.00006 Item Value Threshold Converged? Maximum Force 0.025552 0.000450 NO RMS Force 0.008773 0.000300 NO Maximum Displacement 0.093103 0.001800 NO RMS Displacement 0.028719 0.001200 NO Predicted change in Energy=-5.956824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.765992 -1.764054 0.000391 2 1 0 1.755853 -1.959159 0.001340 3 1 0 2.847887 0.322447 0.000219 4 1 0 1.756247 2.603995 -0.001495 5 1 0 -0.765693 2.408859 -0.002299 6 1 0 -2.195711 0.322668 -0.001213 7 7 0 -0.265584 1.542744 -0.001527 8 7 0 -0.265913 -0.897878 0.000074 9 7 0 1.847735 0.322411 -0.000016 10 5 0 -1.009612 0.322460 -0.000946 11 5 0 1.163021 1.576907 -0.001031 12 5 0 1.162877 -0.931908 0.000592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529381 0.000000 3 H 4.172961 2.529480 0.000000 4 H 5.043961 4.563156 2.529257 0.000000 5 H 4.172913 5.043589 4.172658 2.529478 0.000000 6 H 2.529527 4.563069 5.043598 4.563160 2.529258 7 N 3.344446 4.043457 3.344074 2.283431 1.000132 8 N 1.000169 2.283387 3.344390 4.043792 3.344293 9 N 3.344384 2.283420 1.000152 2.283418 3.344140 10 B 2.100689 3.585190 3.857500 3.585440 2.100609 11 B 3.857863 3.585418 2.100582 1.186098 2.100495 12 B 2.100714 1.186114 2.100635 3.585346 3.857475 6 7 8 9 10 6 H 0.000000 7 N 2.283413 0.000000 8 N 2.283386 2.440623 0.000000 9 N 4.043446 2.440355 2.440618 0.000000 10 B 1.186099 1.429220 1.429096 2.857348 0.000000 11 B 3.585275 1.429014 2.857694 1.429193 2.508779 12 B 3.585258 2.857343 1.429195 1.429108 2.508616 11 12 11 B 0.000000 12 B 2.508816 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.408992 -0.040954 -0.000082 2 1 0 1.355892 2.258774 -0.000077 3 1 0 -1.169000 2.106504 -0.000081 4 1 0 -2.634238 0.044898 0.000032 5 1 0 -1.239871 -2.065552 -0.000079 6 1 0 1.278156 -2.303633 0.000125 7 7 0 -0.725228 -1.207994 -0.000029 8 7 0 1.408967 -0.023996 -0.000002 9 7 0 -0.683656 1.232007 0.000009 10 5 0 0.702797 -1.266429 0.000007 11 5 0 -1.448315 0.024575 0.000025 12 5 0 0.745417 1.241824 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2861692 5.2850134 2.6427956 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1692351000 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\Y3C Inorganic\PROJECT\lkb_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.871972 -0.000001 0.000000 0.489556 Ang= -58.62 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684239925 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004351431 -0.007532840 0.000006637 2 1 0.002196450 -0.003790197 0.000007171 3 1 0.008725249 -0.000012081 0.000006019 4 1 0.002185647 0.003803274 -0.000001720 5 1 -0.004371491 0.007576723 -0.000003708 6 1 -0.004388547 -0.000000007 -0.000006240 7 7 0.003961979 -0.007029585 0.000008117 8 7 0.004103676 0.007025450 -0.000001077 9 7 -0.008109442 0.000034606 0.000001873 10 5 0.002559408 0.000020663 0.000005655 11 5 -0.001206254 -0.002264739 -0.000005656 12 5 -0.001305245 0.002168732 -0.000017071 ------------------------------------------------------------------- Cartesian Forces: Max 0.008725249 RMS 0.003736580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008747380 RMS 0.002340961 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=-5.96D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4633D-01 Trust test= 9.09D-01 RLast= 1.82D-01 DXMaxT set to 5.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21827 0.22000 0.22000 0.29909 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42291 Eigenvalues --- 0.43406 0.46095 0.46442 0.46462 0.46467 RFO step: Lambda=-6.82499128D-04 EMin= 2.28422306D-02 Quartic linear search produced a step of -0.07682. Iteration 1 RMS(Cart)= 0.00723797 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89005 0.00870 0.00583 0.01402 0.01986 1.90990 R2 2.24143 0.00438 -0.00443 0.01989 0.01546 2.25689 R3 1.89001 0.00873 0.00584 0.01409 0.01993 1.90994 R4 2.24140 0.00439 -0.00443 0.01991 0.01548 2.25688 R5 1.88997 0.00875 0.00585 0.01414 0.01999 1.90997 R6 2.24140 0.00439 -0.00443 0.01992 0.01549 2.25689 R7 2.70083 0.00120 -0.00165 0.00529 0.00363 2.70447 R8 2.70044 0.00130 -0.00165 0.00549 0.00384 2.70428 R9 2.70060 0.00125 -0.00166 0.00539 0.00373 2.70433 R10 2.70079 0.00120 -0.00164 0.00527 0.00362 2.70441 R11 2.70078 0.00122 -0.00163 0.00529 0.00366 2.70445 R12 2.70062 0.00123 -0.00168 0.00538 0.00370 2.70432 A1 2.07041 -0.00013 0.00070 -0.00181 -0.00111 2.06931 A2 2.07054 -0.00013 0.00072 -0.00187 -0.00115 2.06938 A3 2.14224 0.00026 -0.00142 0.00367 0.00226 2.14450 A4 2.07068 -0.00016 0.00070 -0.00197 -0.00127 2.06942 A5 2.07058 -0.00016 0.00070 -0.00194 -0.00124 2.06933 A6 2.14193 0.00033 -0.00140 0.00391 0.00251 2.14444 A7 2.07038 -0.00013 0.00072 -0.00183 -0.00111 2.06927 A8 2.07060 -0.00015 0.00072 -0.00197 -0.00126 2.06934 A9 2.14221 0.00029 -0.00143 0.00380 0.00237 2.14458 A10 2.11816 0.00015 -0.00071 0.00191 0.00120 2.11936 A11 2.11829 0.00015 -0.00070 0.00188 0.00119 2.11948 A12 2.04674 -0.00029 0.00140 -0.00379 -0.00239 2.04435 A13 2.11848 0.00012 -0.00070 0.00177 0.00107 2.11955 A14 2.11820 0.00014 -0.00072 0.00193 0.00121 2.11941 A15 2.04651 -0.00027 0.00142 -0.00371 -0.00228 2.04423 A16 2.11813 0.00016 -0.00072 0.00201 0.00129 2.11941 A17 2.11831 0.00014 -0.00070 0.00188 0.00118 2.11949 A18 2.04675 -0.00031 0.00142 -0.00389 -0.00247 2.04428 D1 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00006 D2 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14158 D3 3.14143 0.00000 0.00000 0.00009 0.00008 3.14151 D4 -0.00008 0.00000 -0.00004 0.00011 0.00008 0.00000 D5 0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00001 D6 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D7 -3.14155 0.00000 0.00004 -0.00008 -0.00003 -3.14159 D8 0.00009 0.00000 0.00001 -0.00008 -0.00007 0.00002 D9 0.00020 0.00000 -0.00002 -0.00009 -0.00010 0.00010 D10 -3.14147 0.00000 0.00001 -0.00011 -0.00010 -3.14157 D11 -3.14145 0.00000 -0.00002 -0.00004 -0.00006 -3.14151 D12 0.00006 0.00000 0.00001 -0.00007 -0.00006 0.00001 D13 0.00004 0.00000 -0.00006 0.00007 0.00001 0.00005 D14 3.14149 0.00000 0.00003 0.00004 0.00007 3.14156 D15 -3.14149 0.00000 -0.00005 0.00002 -0.00003 -3.14153 D16 -0.00005 0.00000 0.00004 -0.00001 0.00003 -0.00002 D17 -0.00010 0.00000 -0.00001 0.00006 0.00005 -0.00004 D18 3.14145 0.00000 0.00002 0.00007 0.00009 3.14154 D19 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D20 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00003 D21 -0.00002 0.00000 0.00004 -0.00006 -0.00001 -0.00003 D22 -3.14147 0.00000 -0.00005 -0.00003 -0.00007 -3.14154 D23 3.14150 0.00000 0.00003 0.00001 0.00004 3.14154 D24 0.00006 0.00000 -0.00006 0.00004 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.008747 0.000450 NO RMS Force 0.002341 0.000300 NO Maximum Displacement 0.021660 0.001800 NO RMS Displacement 0.007237 0.001200 NO Predicted change in Energy=-3.808354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.771651 -1.773863 0.000448 2 1 0 1.761453 -1.968812 0.001361 3 1 0 2.859349 0.322359 0.000248 4 1 0 1.761758 2.613579 -0.001524 5 1 0 -0.771484 2.418864 -0.002228 6 1 0 -2.206839 0.322637 -0.001279 7 7 0 -0.266120 1.543569 -0.001509 8 7 0 -0.266298 -0.898600 0.000067 9 7 0 1.848651 0.322377 -0.000040 10 5 0 -1.012546 0.322496 -0.000965 11 5 0 1.164476 1.579373 -0.001058 12 5 0 1.164365 -0.934486 0.000567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540594 0.000000 3 H 4.192649 2.540638 0.000000 4 H 5.066341 4.582392 2.540551 0.000000 5 H 4.192728 5.066309 4.192647 2.540714 0.000000 6 H 2.540686 4.582367 5.066189 4.582377 2.540554 7 N 3.355730 4.055598 3.355579 2.292860 1.010710 8 N 1.010676 2.292843 3.355654 4.055665 3.355710 9 N 3.355623 2.292848 1.010698 2.292850 3.355648 10 B 2.110155 3.597939 3.871895 3.598030 2.110183 11 B 3.872051 3.598055 2.110137 1.194290 2.110140 12 B 2.110145 1.194297 2.110126 3.598006 3.872011 6 7 8 9 10 6 H 0.000000 7 N 2.292830 0.000000 8 N 2.292841 2.442170 0.000000 9 N 4.055491 2.442042 2.442088 0.000000 10 B 1.194293 1.431144 1.431070 2.861197 0.000000 11 B 3.597938 1.431044 2.861375 1.431131 2.513795 12 B 3.597969 2.861301 1.431113 1.431067 2.513751 11 12 11 B 0.000000 12 B 2.513859 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.276185 -0.823781 -0.000019 2 1 0 2.023621 1.704228 -0.000040 3 1 0 -0.424651 2.383054 -0.000034 4 1 0 -2.487726 0.900449 0.000014 5 1 0 -1.851521 -1.559322 -0.000005 6 1 0 0.464047 -2.604578 0.000057 7 7 0 -1.078483 -0.908209 -0.000009 8 7 0 1.325826 -0.479853 0.000000 9 7 0 -0.247320 1.388035 0.000001 10 5 0 0.254621 -1.428790 -0.000011 11 5 0 -1.364760 0.493908 0.000008 12 5 0 1.110115 0.934909 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2656889 5.2651884 2.6327193 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6844552314 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\Y3C Inorganic\PROJECT\lkb_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986398 0.000000 0.000000 0.164376 Ang= -18.92 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684581451 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000425880 0.000756752 0.000000650 2 1 0.000192137 -0.000325299 0.000003209 3 1 -0.000889076 -0.000011460 0.000001121 4 1 0.000186010 0.000330599 -0.000000215 5 1 0.000442929 -0.000779610 0.000000946 6 1 -0.000380336 -0.000001740 -0.000003427 7 7 -0.000290384 0.000305233 -0.000000470 8 7 -0.000205655 -0.000385656 0.000000442 9 7 0.000472692 0.000024541 0.000002041 10 5 0.000720048 0.000032759 0.000006607 11 5 -0.000311437 -0.000617468 -0.000001493 12 5 -0.000362809 0.000671348 -0.000009411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889076 RMS 0.000370913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896627 RMS 0.000263054 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= -3.42D-04 DEPred=-3.81D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.1881D-01 1.3559D-01 Trust test= 8.97D-01 RLast= 4.52D-02 DXMaxT set to 5.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21571 0.22000 0.22002 0.27711 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46328 0.46441 0.46461 0.46465 0.49172 RFO step: Lambda=-5.51319403D-06 EMin= 2.28422229D-02 Quartic linear search produced a step of -0.06076. Iteration 1 RMS(Cart)= 0.00071549 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90990 -0.00087 -0.00121 -0.00063 -0.00184 1.90806 R2 2.25689 0.00038 -0.00094 0.00205 0.00111 2.25800 R3 1.90994 -0.00089 -0.00121 -0.00068 -0.00189 1.90805 R4 2.25688 0.00038 -0.00094 0.00205 0.00111 2.25799 R5 1.90997 -0.00090 -0.00121 -0.00070 -0.00192 1.90805 R6 2.25689 0.00038 -0.00094 0.00206 0.00112 2.25800 R7 2.70447 -0.00044 -0.00022 -0.00070 -0.00092 2.70355 R8 2.70428 -0.00033 -0.00023 -0.00045 -0.00069 2.70360 R9 2.70433 -0.00040 -0.00023 -0.00061 -0.00084 2.70349 R10 2.70441 -0.00038 -0.00022 -0.00057 -0.00079 2.70362 R11 2.70445 -0.00041 -0.00022 -0.00062 -0.00085 2.70360 R12 2.70432 -0.00040 -0.00022 -0.00059 -0.00082 2.70350 A1 2.06931 -0.00004 0.00007 -0.00019 -0.00012 2.06918 A2 2.06938 -0.00003 0.00007 -0.00018 -0.00011 2.06927 A3 2.14450 0.00007 -0.00014 0.00037 0.00024 2.14473 A4 2.06942 -0.00003 0.00008 -0.00019 -0.00012 2.06930 A5 2.06933 0.00000 0.00008 -0.00002 0.00005 2.06939 A6 2.14444 0.00003 -0.00015 0.00021 0.00006 2.14450 A7 2.06927 0.00001 0.00007 0.00004 0.00011 2.06937 A8 2.06934 -0.00002 0.00008 -0.00016 -0.00008 2.06926 A9 2.14458 0.00001 -0.00014 0.00012 -0.00002 2.14455 A10 2.11936 0.00002 -0.00007 0.00014 0.00007 2.11942 A11 2.11948 0.00003 -0.00007 0.00019 0.00012 2.11960 A12 2.04435 -0.00005 0.00015 -0.00033 -0.00018 2.04417 A13 2.11955 0.00003 -0.00007 0.00014 0.00008 2.11963 A14 2.11941 0.00002 -0.00007 0.00013 0.00006 2.11947 A15 2.04423 -0.00005 0.00014 -0.00028 -0.00014 2.04409 A16 2.11941 0.00000 -0.00008 0.00004 -0.00004 2.11938 A17 2.11949 0.00000 -0.00007 0.00006 -0.00001 2.11948 A18 2.04428 0.00000 0.00015 -0.00010 0.00005 2.04433 D1 -0.00006 0.00000 0.00000 0.00006 0.00005 -0.00001 D2 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D3 3.14151 0.00000 0.00000 0.00005 0.00004 3.14156 D4 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D5 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14155 D8 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D9 0.00010 0.00000 0.00001 -0.00008 -0.00008 0.00002 D10 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D11 -3.14151 0.00000 0.00000 -0.00007 -0.00007 -3.14158 D12 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D13 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D14 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D15 -3.14153 0.00000 0.00000 -0.00008 -0.00008 3.14158 D16 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D17 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D18 3.14154 0.00000 -0.00001 0.00005 0.00004 3.14158 D19 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D20 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D21 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D22 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D23 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D24 0.00004 0.00000 0.00000 -0.00008 -0.00007 -0.00004 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002647 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-4.031314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.770988 -1.772585 0.000457 2 1 0 1.761518 -1.968883 0.001370 3 1 0 2.857976 0.322285 0.000275 4 1 0 1.761859 2.613777 -0.001525 5 1 0 -0.770766 2.417463 -0.002231 6 1 0 -2.207081 0.322668 -0.001285 7 7 0 -0.265894 1.543054 -0.001508 8 7 0 -0.266088 -0.898183 0.000063 9 7 0 1.848281 0.322422 -0.000044 10 5 0 -1.012197 0.322477 -0.000935 11 5 0 1.164334 1.579032 -0.001069 12 5 0 1.164159 -0.934036 0.000520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540102 0.000000 3 H 4.190210 2.540015 0.000000 4 H 5.065125 4.582661 2.540160 0.000000 5 H 4.190049 5.064830 4.190172 2.540222 0.000000 6 H 2.540167 4.582683 5.065057 4.582758 2.539916 7 N 3.353891 4.055134 3.353930 2.293084 1.009696 8 N 1.009704 2.292942 3.354000 4.055421 3.353836 9 N 3.354046 2.292948 1.009695 2.292985 3.353894 10 B 2.108902 3.597754 3.870174 3.597979 2.108853 11 B 3.870247 3.597824 2.108990 1.194879 2.108929 12 B 2.109018 1.194883 2.108876 3.597809 3.869947 6 7 8 9 10 6 H 0.000000 7 N 2.292935 0.000000 8 N 2.293018 2.441238 0.000000 9 N 4.055362 2.441246 2.441400 0.000000 10 B 1.194884 1.430657 1.430626 2.860479 0.000000 11 B 3.597901 1.430681 2.860542 1.430683 2.513209 12 B 3.597856 2.860250 1.430696 1.430633 2.513037 11 12 11 B 0.000000 12 B 2.513068 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059402 1.269472 -0.000006 2 1 0 -0.076257 2.644636 -0.000011 3 1 0 -2.129069 1.148762 0.000013 4 1 0 -2.252348 -1.388404 0.000017 5 1 0 0.069824 -2.418087 -0.000022 6 1 0 2.328509 -1.256401 0.000038 7 7 0 0.040645 -1.408813 -0.000014 8 7 0 1.199884 0.739630 0.000000 9 7 0 -1.240501 0.669251 0.000010 10 5 0 1.276982 -0.688917 0.000013 11 5 0 -1.235181 -0.761422 0.000000 12 5 0 -0.041854 1.450248 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689002 5.2681278 2.6342570 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7453125515 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\Y3C Inorganic\PROJECT\lkb_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900513 0.000000 0.000000 -0.434829 Ang= -51.55 deg. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684597880 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000013129 -0.000004628 0.000000443 2 1 0.000060107 -0.000099950 -0.000000870 3 1 0.000007125 0.000003637 0.000000135 4 1 0.000049103 0.000101306 -0.000000656 5 1 0.000002529 0.000008563 0.000000478 6 1 -0.000114297 -0.000004740 -0.000000169 7 7 0.000030431 0.000017732 0.000000868 8 7 0.000018136 -0.000012710 -0.000000666 9 7 -0.000051815 0.000027491 -0.000001700 10 5 0.000218402 0.000028928 -0.000001524 11 5 -0.000112491 -0.000206129 0.000000838 12 5 -0.000120359 0.000140499 0.000002824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218402 RMS 0.000071257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116612 RMS 0.000035849 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= -1.64D-05 DEPred=-4.03D-06 R= 4.08D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-03 DXNew= 9.1881D-01 1.2953D-02 Trust test= 4.08D+00 RLast= 4.32D-03 DXMaxT set to 5.46D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.21733 0.21996 0.22068 0.25990 0.33713 Eigenvalues --- 0.33719 0.33723 0.33724 0.42067 0.42298 Eigenvalues --- 0.43672 0.46444 0.46461 0.46531 0.49701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.28214932D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07687 -0.07687 Iteration 1 RMS(Cart)= 0.00010369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90806 0.00000 -0.00014 0.00010 -0.00005 1.90802 R2 2.25800 0.00012 0.00009 0.00036 0.00045 2.25845 R3 1.90805 0.00001 -0.00015 0.00013 -0.00002 1.90803 R4 2.25799 0.00011 0.00009 0.00035 0.00044 2.25843 R5 1.90805 0.00001 -0.00015 0.00013 -0.00002 1.90803 R6 2.25800 0.00011 0.00009 0.00036 0.00044 2.25845 R7 2.70355 -0.00004 -0.00007 -0.00004 -0.00011 2.70344 R8 2.70360 -0.00009 -0.00005 -0.00016 -0.00022 2.70338 R9 2.70349 -0.00002 -0.00006 0.00003 -0.00004 2.70345 R10 2.70362 -0.00008 -0.00006 -0.00012 -0.00018 2.70344 R11 2.70360 -0.00007 -0.00007 -0.00010 -0.00017 2.70343 R12 2.70350 -0.00004 -0.00006 -0.00003 -0.00009 2.70342 A1 2.06918 0.00003 -0.00001 0.00014 0.00013 2.06931 A2 2.06927 0.00001 -0.00001 0.00006 0.00005 2.06933 A3 2.14473 -0.00004 0.00002 -0.00020 -0.00019 2.14455 A4 2.06930 0.00003 -0.00001 0.00015 0.00015 2.06945 A5 2.06939 0.00000 0.00000 -0.00004 -0.00004 2.06935 A6 2.14450 -0.00003 0.00000 -0.00011 -0.00011 2.14439 A7 2.06937 -0.00001 0.00001 -0.00005 -0.00004 2.06934 A8 2.06926 0.00000 -0.00001 0.00002 0.00001 2.06927 A9 2.14455 0.00000 0.00000 0.00002 0.00002 2.14458 A10 2.11942 -0.00001 0.00001 -0.00005 -0.00005 2.11937 A11 2.11960 -0.00002 0.00001 -0.00014 -0.00013 2.11946 A12 2.04417 0.00004 -0.00001 0.00019 0.00018 2.04435 A13 2.11963 -0.00002 0.00001 -0.00013 -0.00012 2.11951 A14 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A15 2.04409 0.00003 -0.00001 0.00012 0.00011 2.04419 A16 2.11938 0.00000 0.00000 0.00003 0.00003 2.11941 A17 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11946 A18 2.04433 0.00000 0.00000 -0.00002 -0.00001 2.04432 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D3 3.14156 0.00000 0.00000 0.00001 0.00002 3.14157 D4 -0.00004 0.00000 0.00000 0.00004 0.00003 -0.00001 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D8 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D9 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 D10 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D11 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D12 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D13 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 D14 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D18 3.14158 0.00000 0.00000 -0.00001 0.00000 3.14158 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 D22 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D23 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D24 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.205460D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,12) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,9) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,11) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,7) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(5,7,10) 118.5554 -DE/DX = 0.0 ! ! A2 A(5,7,11) 118.5605 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.884 -DE/DX = 0.0 ! ! A4 A(1,8,10) 118.5621 -DE/DX = 0.0 ! ! A5 A(1,8,12) 118.5672 -DE/DX = 0.0 ! ! A6 A(10,8,12) 122.8707 -DE/DX = 0.0 ! ! A7 A(3,9,11) 118.5663 -DE/DX = 0.0 ! ! A8 A(3,9,12) 118.5598 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8738 -DE/DX = 0.0 ! ! A10 A(6,10,7) 121.4339 -DE/DX = 0.0 ! ! A11 A(6,10,8) 121.4439 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1222 -DE/DX = 0.0 ! ! A13 A(4,11,7) 121.4457 -DE/DX = 0.0 ! ! A14 A(4,11,9) 121.4367 -DE/DX = 0.0 ! ! A15 A(7,11,9) 117.1176 -DE/DX = 0.0 ! ! A16 A(2,12,8) 121.4314 -DE/DX = 0.0 ! ! A17 A(2,12,9) 121.437 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1316 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) -0.0006 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 179.9989 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) 179.9979 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) -0.0026 -DE/DX = 0.0 ! ! D5 D(5,7,11,4) 0.0008 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,4) -179.9977 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.0015 -DE/DX = 0.0 ! ! D9 D(1,8,10,6) 0.0011 -DE/DX = 0.0 ! ! D10 D(1,8,10,7) -179.9984 -DE/DX = 0.0 ! ! D11 D(12,8,10,6) -179.9993 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0012 -DE/DX = 0.0 ! ! D13 D(1,8,12,2) -0.0012 -DE/DX = 0.0 ! ! D14 D(1,8,12,9) 180.0007 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) -180.0008 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) 0.0011 -DE/DX = 0.0 ! ! D17 D(3,9,11,4) -0.0012 -DE/DX = 0.0 ! ! D18 D(3,9,11,7) 179.9995 -DE/DX = 0.0 ! ! D19 D(12,9,11,4) 180.0002 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0009 -DE/DX = 0.0 ! ! D21 D(3,9,12,2) 0.0011 -DE/DX = 0.0 ! ! D22 D(3,9,12,8) -180.0008 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) 179.9997 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) -0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.770988 -1.772585 0.000457 2 1 0 1.761518 -1.968883 0.001370 3 1 0 2.857976 0.322285 0.000275 4 1 0 1.761859 2.613777 -0.001525 5 1 0 -0.770766 2.417463 -0.002231 6 1 0 -2.207081 0.322668 -0.001285 7 7 0 -0.265894 1.543054 -0.001508 8 7 0 -0.266088 -0.898183 0.000063 9 7 0 1.848281 0.322422 -0.000044 10 5 0 -1.012197 0.322477 -0.000935 11 5 0 1.164334 1.579032 -0.001069 12 5 0 1.164159 -0.934036 0.000520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540102 0.000000 3 H 4.190210 2.540015 0.000000 4 H 5.065125 4.582661 2.540160 0.000000 5 H 4.190049 5.064830 4.190172 2.540222 0.000000 6 H 2.540167 4.582683 5.065057 4.582758 2.539916 7 N 3.353891 4.055134 3.353930 2.293084 1.009696 8 N 1.009704 2.292942 3.354000 4.055421 3.353836 9 N 3.354046 2.292948 1.009695 2.292985 3.353894 10 B 2.108902 3.597754 3.870174 3.597979 2.108853 11 B 3.870247 3.597824 2.108990 1.194879 2.108929 12 B 2.109018 1.194883 2.108876 3.597809 3.869947 6 7 8 9 10 6 H 0.000000 7 N 2.292935 0.000000 8 N 2.293018 2.441238 0.000000 9 N 4.055362 2.441246 2.441400 0.000000 10 B 1.194884 1.430657 1.430626 2.860479 0.000000 11 B 3.597901 1.430681 2.860542 1.430683 2.513209 12 B 3.597856 2.860250 1.430696 1.430633 2.513037 11 12 11 B 0.000000 12 B 2.513068 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059402 1.269472 -0.000006 2 1 0 -0.076257 2.644636 -0.000011 3 1 0 -2.129069 1.148762 0.000013 4 1 0 -2.252348 -1.388404 0.000017 5 1 0 0.069824 -2.418087 -0.000022 6 1 0 2.328509 -1.256401 0.000038 7 7 0 0.040645 -1.408813 -0.000014 8 7 0 1.199884 0.739630 0.000000 9 7 0 -1.240501 0.669251 0.000010 10 5 0 1.276982 -0.688917 0.000013 11 5 0 -1.235181 -0.761422 0.000000 12 5 0 -0.041854 1.450248 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689002 5.2681278 2.6342570 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 Alpha occ. eigenvalues -- -0.52456 -0.52454 -0.43402 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31996 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02423 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16904 0.19644 0.19645 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45495 0.45496 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55302 0.55306 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76389 0.76395 0.79018 0.79020 0.83804 Alpha virt. eigenvalues -- 0.83805 0.87428 0.88028 0.88501 0.88913 Alpha virt. eigenvalues -- 0.88914 1.02090 1.07219 1.07222 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12902 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31034 1.42167 Alpha virt. eigenvalues -- 1.42176 1.49853 1.66269 1.74472 1.74473 Alpha virt. eigenvalues -- 1.80266 1.80268 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93280 1.93286 1.98915 2.14869 2.14875 Alpha virt. eigenvalues -- 2.29923 2.32519 2.33075 2.33076 2.34735 Alpha virt. eigenvalues -- 2.34736 2.35663 2.37693 2.37695 2.44116 Alpha virt. eigenvalues -- 2.47246 2.49614 2.49622 2.59840 2.59841 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73532 2.90057 2.90061 Alpha virt. eigenvalues -- 2.90136 3.11337 3.14828 3.14830 3.15246 Alpha virt. eigenvalues -- 3.44224 3.44227 3.56577 3.62911 3.62914 Alpha virt. eigenvalues -- 4.02035 4.16619 4.16624 4.31309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455270 -0.003446 -0.000107 0.000008 -0.000108 -0.003445 2 H -0.003446 0.779587 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455293 -0.003443 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003443 0.779555 -0.003445 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003445 0.455301 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779585 7 N 0.002243 -0.000062 0.002242 -0.037317 0.356193 -0.037331 8 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037323 9 N 0.002242 -0.037335 0.356197 -0.037331 0.002242 -0.000062 10 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 11 B 0.000831 0.002907 -0.030037 0.383123 -0.030044 0.002908 12 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 7 8 9 10 11 12 1 H 0.002243 0.356206 0.002242 -0.030045 0.000831 -0.030036 2 H -0.000062 -0.037336 -0.037335 0.002908 0.002907 0.383129 3 H 0.002242 0.002241 0.356197 0.000832 -0.030037 -0.030052 4 H -0.037317 -0.000062 -0.037331 0.002907 0.383123 0.002907 5 H 0.356193 0.002242 0.002242 -0.030047 -0.030044 0.000833 6 H -0.037331 -0.037323 -0.000062 0.383118 0.002908 0.002906 7 N 6.334981 -0.026659 -0.026636 0.460188 0.460201 -0.017046 8 N -0.026659 6.335002 -0.026637 0.460193 -0.017026 0.460186 9 N -0.026636 -0.026637 6.334997 -0.017040 0.460146 0.460208 10 B 0.460188 0.460193 -0.017040 3.477683 -0.009030 -0.009012 11 B 0.460201 -0.017026 0.460146 -0.009030 3.477636 -0.009019 12 B -0.017046 0.460186 0.460208 -0.009012 -0.009019 3.477730 Mulliken charges: 1 1 H 0.250387 2 H -0.086718 3 H 0.250380 4 H -0.086704 5 H 0.250379 6 H -0.086723 7 N -0.470996 8 N -0.471027 9 N -0.470992 10 B 0.307346 11 B 0.307403 12 B 0.307266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220617 8 N -0.220640 9 N -0.220612 10 B 0.220623 11 B 0.220698 12 B 0.220548 Electronic spatial extent (au): = 476.2528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2420 YY= -33.2441 ZZ= -36.8213 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1938 YY= 1.1917 ZZ= -2.3855 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2430 YYY= -14.3362 ZZZ= 0.0000 XYY= 1.2430 XXY= 14.3376 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8716 YYYY= -303.8526 ZZZZ= -36.6051 XXXY= 0.0030 XXXZ= -0.0005 YYYX= -0.0016 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2849 XXZZ= -61.7557 YYZZ= -61.7509 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.977453125515D+02 E-N=-9.594932621367D+02 KE= 2.403800905677D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|LKB10|13- Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Borazine Optimis ation||0,1|H,-0.7709876493,-1.7725848303,0.000456826|H,1.7615177842,-1 .9688829084,0.0013700947|H,2.8579760616,0.3222854182,0.0002754339|H,1. 761859398,2.6137773773,-0.0015248516|H,-0.7707656568,2.4174632147,-0.0 022312494|H,-2.20708103,0.3226676967,-0.0012849586|N,-0.2658942785,1.5 430541955,-0.0015078533|N,-0.2660877064,-0.8981830568,0.0000632719|N,1 .8482811866,0.3224222138,-0.0000435184|B,-1.0121974387,0.3224767297,-0 .0009352599|B,1.1643341288,1.5790319917,-0.0010688701|B,1.1641592406,- 0.934035882,0.0005199349||Version=EM64W-G09RevD.01|State=1-A|HF=-242.6 845979|RMSD=4.178e-009|RMSF=7.126e-005|Dipole=0.0000197,0.0001168,-0.0 000142|Quadrupole=0.8870825,0.8864624,-1.7735449,0.0007185,0.0008619,- 0.0017042|PG=C01 [X(B3H6N3)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:26:26 2013.