Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1216. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder \Aromaticity\pyridine\borazine optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 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 -1.80459 0.19633 0.00045 H 0.68984 0.19614 0.00132 H 1.93755 2.35648 0.00063 H 0.69042 4.51705 -0.00126 H -1.80473 4.51711 -0.00263 H -3.05181 2.35681 -0.00086 B 0.14022 3.56491 -0.0012 B 0.14033 1.14865 0. B -1.95221 2.35662 -0.00068 N 0.83787 2.3564 0. N -1.25483 1.14865 0. N -1.25461 3.56483 -0.00168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0996 estimate D2E/DX2 ! ! R2 R(2,8) 1.0997 estimate D2E/DX2 ! ! R3 R(3,10) 1.0997 estimate D2E/DX2 ! ! R4 R(4,7) 1.0997 estimate D2E/DX2 ! ! R5 R(5,12) 1.0998 estimate D2E/DX2 ! ! R6 R(6,9) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3954 estimate D2E/DX2 ! ! R8 R(7,12) 1.3948 estimate D2E/DX2 ! ! R9 R(8,10) 1.3947 estimate D2E/DX2 ! ! R10 R(8,11) 1.3952 estimate D2E/DX2 ! ! R11 R(9,11) 1.3948 estimate D2E/DX2 ! ! R12 R(9,12) 1.3951 estimate D2E/DX2 ! ! A1 A(4,7,10) 119.9811 estimate D2E/DX2 ! ! A2 A(4,7,12) 120.0249 estimate D2E/DX2 ! ! A3 A(10,7,12) 119.994 estimate D2E/DX2 ! ! A4 A(2,8,10) 120.0106 estimate D2E/DX2 ! ! A5 A(2,8,11) 119.9808 estimate D2E/DX2 ! ! A6 A(10,8,11) 120.0086 estimate D2E/DX2 ! ! A7 A(6,9,11) 120.008 estimate D2E/DX2 ! ! A8 A(6,9,12) 119.992 estimate D2E/DX2 ! ! A9 A(11,9,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,10,7) 119.993 estimate D2E/DX2 ! ! A11 A(3,10,8) 120.0128 estimate D2E/DX2 ! ! A12 A(7,10,8) 119.9942 estimate D2E/DX2 ! ! A13 A(1,11,8) 119.9972 estimate D2E/DX2 ! ! A14 A(1,11,9) 120.0043 estimate D2E/DX2 ! ! A15 A(8,11,9) 119.9985 estimate D2E/DX2 ! ! A16 A(5,12,7) 120.0113 estimate D2E/DX2 ! ! A17 A(5,12,9) 119.984 estimate D2E/DX2 ! ! A18 A(7,12,9) 120.0047 estimate D2E/DX2 ! ! D1 D(4,7,10,3) -0.0151 estimate D2E/DX2 ! ! D2 D(4,7,10,8) -179.9964 estimate D2E/DX2 ! ! D3 D(12,7,10,3) -179.9846 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0341 estimate D2E/DX2 ! ! D5 D(4,7,12,5) 0.0311 estimate D2E/DX2 ! ! D6 D(4,7,12,9) -179.9563 estimate D2E/DX2 ! ! D7 D(10,7,12,5) -179.9995 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0131 estimate D2E/DX2 ! ! D9 D(2,8,10,3) 0.041 estimate D2E/DX2 ! ! D10 D(2,8,10,7) -179.9777 estimate D2E/DX2 ! ! D11 D(11,8,10,3) 179.9619 estimate D2E/DX2 ! ! D12 D(11,8,10,7) -0.0568 estimate D2E/DX2 ! ! D13 D(2,8,11,1) -0.052 estimate D2E/DX2 ! ! D14 D(2,8,11,9) 179.9532 estimate D2E/DX2 ! ! D15 D(10,8,11,1) -179.9729 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0323 estimate D2E/DX2 ! ! D17 D(6,9,11,1) -0.0056 estimate D2E/DX2 ! ! D18 D(6,9,11,8) 179.9892 estimate D2E/DX2 ! ! D19 D(12,9,11,1) -179.9798 estimate D2E/DX2 ! ! D20 D(12,9,11,8) 0.0149 estimate D2E/DX2 ! ! D21 D(6,9,12,5) 0.0007 estimate D2E/DX2 ! ! D22 D(6,9,12,7) 179.9881 estimate D2E/DX2 ! ! D23 D(11,9,12,5) 179.975 estimate D2E/DX2 ! ! D24 D(11,9,12,7) -0.0376 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 -1.804585 0.196332 0.000450 2 1 0 0.689842 0.196136 0.001315 3 1 0 1.937552 2.356480 0.000634 4 1 0 0.690418 4.517052 -0.001258 5 1 0 -1.804729 4.517112 -0.002631 6 1 0 -3.051812 2.356808 -0.000862 7 5 0 0.140218 3.564909 -0.001199 8 5 0 0.140334 1.148649 0.000000 9 5 0 -1.952208 2.356625 -0.000682 10 7 0 0.837872 2.356400 0.000000 11 7 0 -1.254826 1.148649 0.000000 12 7 0 -1.254607 3.564831 -0.001678 --------------------------------------------------------------------- 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 B 3.889675 3.413316 2.165806 1.099680 2.165528 8 B 2.165553 1.099655 2.165375 3.413024 3.889707 9 B 2.165331 3.412938 3.889760 3.413344 2.165516 10 N 3.412986 2.165330 1.099680 2.165678 3.413506 11 N 1.099610 2.165414 3.413229 3.889745 3.413055 12 N 3.413102 3.889601 3.413209 2.165606 1.099761 6 7 8 9 10 6 H 0.000000 7 B 3.412999 0.000000 8 B 3.413128 2.416260 0.000000 9 B 1.099604 2.416236 2.416183 0.000000 10 N 3.889684 1.395427 1.394712 2.790080 0.000000 11 N 2.165365 2.790065 1.395160 1.394829 2.416205 12 N 2.165471 1.394825 2.789946 1.395138 2.416356 11 12 11 N 0.000000 12 N 2.416183 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5035910 5.5032328 2.7517061 Standard basis: 6-31G(d,p) (6D, 7F) 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 off. 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=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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. 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) = -242.643812418 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31520 -14.31518 -14.31515 -6.72244 -6.72238 Alpha occ. eigenvalues -- -6.72235 -0.89037 -0.82753 -0.82750 -0.53976 Alpha occ. eigenvalues -- -0.52466 -0.52463 -0.43622 -0.43199 -0.43198 Alpha occ. eigenvalues -- -0.38972 -0.36795 -0.31465 -0.31458 -0.27703 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03658 0.03664 0.05600 0.09770 0.09774 Alpha virt. eigenvalues -- 0.13940 0.18921 0.21994 0.21997 0.25081 Alpha virt. eigenvalues -- 0.29744 0.29747 0.31244 0.36644 0.36647 Alpha virt. eigenvalues -- 0.42462 0.42464 0.42993 0.47721 0.48273 Alpha virt. eigenvalues -- 0.48273 0.58169 0.58171 0.68620 0.71745 Alpha virt. eigenvalues -- 0.78009 0.78014 0.79155 0.79156 0.80877 Alpha virt. eigenvalues -- 0.80886 0.82745 0.89473 0.92627 0.92922 Alpha virt. eigenvalues -- 0.92927 1.02328 1.09151 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22399 1.23332 1.23338 1.29134 Alpha virt. eigenvalues -- 1.29137 1.30193 1.31427 1.31432 1.45584 Alpha virt. eigenvalues -- 1.45587 1.51665 1.69797 1.78305 1.78312 Alpha virt. eigenvalues -- 1.88296 1.88311 1.88338 1.88348 1.94705 Alpha virt. eigenvalues -- 1.94928 1.94934 2.01127 2.18252 2.18269 Alpha virt. eigenvalues -- 2.28915 2.28920 2.29462 2.34591 2.38504 Alpha virt. eigenvalues -- 2.38508 2.38851 2.40596 2.40600 2.49018 Alpha virt. eigenvalues -- 2.54049 2.54065 2.54242 2.55868 2.55870 Alpha virt. eigenvalues -- 2.72623 2.77337 2.77344 2.91694 2.93561 Alpha virt. eigenvalues -- 2.93584 3.16903 3.16906 3.17973 3.21033 Alpha virt. eigenvalues -- 3.50219 3.50231 3.61405 3.61417 3.64335 Alpha virt. eigenvalues -- 4.11380 4.19283 4.19290 4.26965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470678 -0.005332 -0.000093 0.000014 -0.000093 -0.005337 2 H -0.005332 0.798185 -0.005338 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005338 0.470680 -0.005325 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005325 0.798092 -0.005335 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005335 0.470710 -0.005334 6 H -0.005337 -0.000221 0.000014 -0.000221 -0.005334 0.798133 7 B 0.001016 0.004380 -0.029146 0.380283 -0.029176 0.004380 8 B -0.029156 0.380292 -0.029182 0.004381 0.001015 0.004380 9 B -0.029183 0.004386 0.001016 0.004374 -0.029164 0.380289 10 N 0.002078 -0.045349 0.342393 -0.045368 0.002080 -0.000056 11 N 0.342416 -0.045384 0.002080 -0.000056 0.002078 -0.045342 12 N 0.002080 -0.000057 0.002076 -0.045314 0.342382 -0.045366 7 8 9 10 11 12 1 H 0.001016 -0.029156 -0.029183 0.002078 0.342416 0.002080 2 H 0.004380 0.380292 0.004386 -0.045349 -0.045384 -0.000057 3 H -0.029146 -0.029182 0.001016 0.342393 0.002080 0.002076 4 H 0.380283 0.004381 0.004374 -0.045368 -0.000056 -0.045314 5 H -0.029176 0.001015 -0.029164 0.002080 0.002078 0.342382 6 H 0.004380 0.004380 0.380289 -0.000056 -0.045342 -0.045366 7 B 3.484305 -0.011209 -0.011201 0.478994 -0.022881 0.479386 8 B -0.011209 3.484348 -0.011212 0.479406 0.479083 -0.022877 9 B -0.011201 -0.011212 3.484391 -0.022880 0.479384 0.479092 10 N 0.478994 0.479406 -0.022880 6.287016 -0.020931 -0.020944 11 N -0.022881 0.479083 0.479384 -0.020931 6.286825 -0.020952 12 N 0.479386 -0.022877 0.479092 -0.020944 -0.020952 6.286815 Mulliken charges: 1 1 H 0.250913 2 H -0.085355 3 H 0.250919 4 H -0.085304 5 H 0.250916 6 H -0.085318 7 B 0.270869 8 B 0.270730 9 B 0.270709 10 N -0.436437 11 N -0.436320 12 N -0.436321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185565 8 B 0.185376 9 B 0.185390 10 N -0.185519 11 N -0.185407 12 N -0.185405 Electronic spatial extent (au): = 1338.2505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0013 Z= -0.0007 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3442 YY= -32.3400 ZZ= -36.4062 XY= -0.0019 XZ= 0.0024 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3526 YY= 1.3568 ZZ= -2.7094 XY= -0.0019 XZ= 0.0024 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.9777 YYY= -228.6628 ZZZ= 0.0609 XYY= 2.1038 XXY= -76.2223 XXZ= 0.0227 XZZ= 20.2851 YZZ= -85.7972 YYZ= -0.0074 XYZ= 0.0185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.2996 YYYY= -1356.3819 ZZZZ= -35.7188 XXXY= 164.9092 XXXZ= -0.0578 YYYX= 14.9001 YYYZ= 0.0694 ZZZX= -0.0723 ZZZY= 0.2307 XXYY= -264.7944 XXZZ= -70.0393 YYZZ= -260.9304 XXYZ= 0.0584 YYXZ= 0.0714 ZZXY= 47.8062 N-N= 2.014996897819D+02 E-N=-9.674877858256D+02 KE= 2.408025002653D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.031081293 0.053837806 -0.000022915 2 1 0.029333044 -0.050816733 0.000017889 3 1 -0.062201245 -0.000009834 -0.000042153 4 1 0.029318971 0.050789966 -0.000024224 5 1 0.031145693 -0.053879096 0.000062509 6 1 -0.058707591 0.000007588 0.000005883 7 5 -0.002010486 -0.004155341 0.000029972 8 5 -0.002411052 0.003727360 0.000089421 9 5 0.004532755 0.000123354 -0.000044827 10 7 0.070656697 0.000434255 -0.000007039 11 7 -0.035216599 -0.061303901 0.000002640 12 7 -0.035521481 0.061244575 -0.000067157 ------------------------------------------------------------------- Cartesian Forces: Max 0.070656697 RMS 0.032059121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062233550 RMS 0.023187157 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=-6.91859407D-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)= 0.04846149 RMS(Int)= 0.00021395 Iteration 2 RMS(Cart)= 0.00021824 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.06217 0.00000 -0.11197 -0.11197 1.96599 R2 2.07805 0.05868 0.00000 0.10570 0.10570 2.18375 R3 2.07809 -0.06220 0.00000 -0.11206 -0.11206 1.96604 R4 2.07809 0.05864 0.00000 0.10565 0.10565 2.18375 R5 2.07825 -0.06223 0.00000 -0.11214 -0.11214 1.96611 R6 2.07795 0.05871 0.00000 0.10574 0.10574 2.18369 R7 2.63697 0.03106 0.00000 0.04264 0.04264 2.67962 R8 2.63584 0.03143 0.00000 0.04307 0.04307 2.67891 R9 2.63562 0.03153 0.00000 0.04320 0.04321 2.67883 R10 2.63647 0.03126 0.00000 0.04290 0.04290 2.67937 R11 2.63584 0.03144 0.00000 0.04311 0.04311 2.67896 R12 2.63643 0.03129 0.00000 0.04294 0.04294 2.67937 A1 2.09407 0.00580 0.00000 0.01471 0.01471 2.10878 A2 2.09483 0.00574 0.00000 0.01454 0.01454 2.10937 A3 2.09429 -0.01154 0.00000 -0.02925 -0.02925 2.06504 A4 2.09458 0.00579 0.00000 0.01463 0.01463 2.10921 A5 2.09406 0.00582 0.00000 0.01473 0.01473 2.10879 A6 2.09455 -0.01160 0.00000 -0.02936 -0.02936 2.06519 A7 2.09453 0.00579 0.00000 0.01464 0.01464 2.10918 A8 2.09426 0.00579 0.00000 0.01466 0.01466 2.10891 A9 2.09440 -0.01158 0.00000 -0.02930 -0.02930 2.06509 A10 2.09427 -0.00580 0.00000 -0.01466 -0.01466 2.07962 A11 2.09462 -0.00581 0.00000 -0.01469 -0.01469 2.07993 A12 2.09429 0.01160 0.00000 0.02935 0.02935 2.12364 A13 2.09435 -0.00578 0.00000 -0.01465 -0.01465 2.07970 A14 2.09447 -0.00578 0.00000 -0.01464 -0.01464 2.07983 A15 2.09437 0.01156 0.00000 0.02929 0.02929 2.12366 A16 2.09459 -0.00580 0.00000 -0.01470 -0.01470 2.07990 A17 2.09411 -0.00577 0.00000 -0.01458 -0.01458 2.07953 A18 2.09448 0.01157 0.00000 0.02928 0.02928 2.12375 D1 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00023 D2 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D3 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D4 0.00060 -0.00002 0.00000 -0.00014 -0.00015 0.00045 D5 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D6 -3.14083 -0.00002 0.00000 -0.00015 -0.00015 -3.14098 D7 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14156 D8 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 D9 0.00072 -0.00002 0.00000 -0.00017 -0.00017 0.00055 D10 -3.14120 -0.00002 0.00000 -0.00012 -0.00012 -3.14132 D11 3.14093 0.00003 0.00000 0.00019 0.00019 3.14112 D12 -0.00099 0.00003 0.00000 0.00024 0.00024 -0.00075 D13 -0.00091 0.00003 0.00000 0.00021 0.00021 -0.00070 D14 3.14078 0.00002 0.00000 0.00020 0.00021 3.14098 D15 -3.14112 -0.00002 0.00000 -0.00015 -0.00015 -3.14127 D16 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 D17 -0.00010 0.00001 0.00000 0.00007 0.00008 -0.00002 D18 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D19 -3.14124 -0.00001 0.00000 -0.00005 -0.00005 -3.14129 D20 0.00026 -0.00001 0.00000 -0.00005 -0.00004 0.00022 D21 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D22 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14138 D23 3.14116 0.00001 0.00000 0.00008 0.00008 3.14123 D24 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00054 Item Value Threshold Converged? Maximum Force 0.062234 0.000015 NO RMS Force 0.023187 0.000010 NO Maximum Displacement 0.171117 0.000060 NO RMS Displacement 0.048535 0.000040 NO Predicted change in Energy=-3.522329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.780256 0.238426 0.000416 2 1 0 0.735127 0.117736 0.001369 3 1 0 1.888815 2.356588 0.000522 4 1 0 0.735658 4.595390 -0.001322 5 1 0 -1.780268 4.474948 -0.002544 6 1 0 -3.142363 2.356853 -0.000941 7 5 0 0.157557 3.594799 -0.001172 8 5 0 0.157592 1.118654 0.000141 9 5 0 -1.986802 2.356653 -0.000742 10 7 0 0.848434 2.356497 -0.000001 11 7 0 -1.260120 1.139426 0.000017 12 7 0 -1.259908 3.574007 -0.001655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518277 0.000000 3 H 4.236590 2.518622 0.000000 4 H 5.031199 4.477655 2.518335 0.000000 5 H 4.236523 5.031155 4.236700 2.518808 0.000000 6 H 2.518545 4.477564 5.031179 4.477734 2.518260 7 B 3.875610 3.524707 2.128480 1.155589 2.128339 8 B 2.128392 1.155589 2.128289 3.524465 3.875566 9 B 2.128273 3.524436 3.875618 3.524733 2.128341 10 N 3.375831 2.241627 1.040381 2.241732 3.376080 11 N 1.040356 2.241620 3.375985 3.990842 3.375836 12 N 3.375925 3.990737 3.375881 2.241764 1.040418 6 7 8 9 10 6 H 0.000000 7 B 3.524483 0.000000 8 B 3.524605 2.476145 0.000000 9 B 1.155561 2.476142 2.476099 0.000000 10 N 3.990798 1.417993 1.417575 2.835237 0.000000 11 N 2.241645 2.835254 1.417863 1.417642 2.434597 12 N 2.241674 1.417617 2.835148 1.417861 2.434634 11 12 11 N 0.000000 12 N 2.434582 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3537333 5.3536585 2.6768480 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1096579577 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\pyridine\borazine optimisation.chk" B after Tr= 0.000001 0.000002 0.000063 Rot= 1.000000 0.000002 0.000005 -0.000001 Ang= 0.00 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. 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) = -242.678827870 A.U. after 11 cycles NFock= 11 Conv=0.89D-09 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.012753815 0.022094435 -0.000006647 2 1 0.010562048 -0.018279811 -0.000012425 3 1 -0.025529478 -0.000010982 -0.000016825 4 1 0.010541089 0.018284868 -0.000017449 5 1 0.012791727 -0.022119977 0.000029498 6 1 -0.021123795 -0.000000870 0.000005386 7 5 -0.000589620 -0.001394042 0.000028661 8 5 -0.000818150 0.001162392 0.000084684 9 5 0.001467562 0.000077074 -0.000038078 10 7 0.026947958 0.000213344 -0.000024719 11 7 -0.013404680 -0.023392766 -0.000009063 12 7 -0.013598477 0.023366334 -0.000023024 ------------------------------------------------------------------- Cartesian Forces: Max 0.026947958 RMS 0.012341671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025552344 RMS 0.008774076 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 0.32670 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34813 0.42220 Eigenvalues --- 0.42237 0.46441 0.46461 0.46467 0.46941 RFO step: Lambda=-1.65333683D-04 EMin= 2.28422342D-02 Quartic linear search produced a step of 0.59673. Iteration 1 RMS(Cart)= 0.02878040 RMS(Int)= 0.00007181 Iteration 2 RMS(Cart)= 0.00007773 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96599 -0.02551 -0.06682 -0.00934 -0.07616 1.88983 R2 2.18375 0.02111 0.06307 -0.00523 0.05785 2.24160 R3 1.96604 -0.02553 -0.06687 -0.00937 -0.07623 1.88980 R4 2.18375 0.02111 0.06305 -0.00520 0.05785 2.24159 R5 1.96611 -0.02555 -0.06692 -0.00942 -0.07634 1.88977 R6 2.18369 0.02112 0.06310 -0.00523 0.05787 2.24157 R7 2.67962 0.01050 0.02545 -0.00419 0.02125 2.70087 R8 2.67891 0.01069 0.02570 -0.00401 0.02169 2.70060 R9 2.67883 0.01072 0.02578 -0.00402 0.02176 2.70059 R10 2.67937 0.01058 0.02560 -0.00416 0.02144 2.70081 R11 2.67896 0.01069 0.02573 -0.00403 0.02169 2.70065 R12 2.67937 0.01059 0.02562 -0.00416 0.02147 2.70084 A1 2.10878 0.00229 0.00878 0.00062 0.00940 2.11818 A2 2.10937 0.00225 0.00868 0.00039 0.00907 2.11844 A3 2.06504 -0.00454 -0.01746 -0.00101 -0.01847 2.04657 A4 2.10921 0.00227 0.00873 0.00046 0.00919 2.11840 A5 2.10879 0.00230 0.00879 0.00062 0.00940 2.11819 A6 2.06519 -0.00457 -0.01752 -0.00107 -0.01859 2.04660 A7 2.10918 0.00227 0.00874 0.00047 0.00921 2.11839 A8 2.10891 0.00228 0.00875 0.00055 0.00930 2.11821 A9 2.06509 -0.00456 -0.01749 -0.00102 -0.01851 2.04658 A10 2.07962 -0.00227 -0.00875 -0.00046 -0.00921 2.07041 A11 2.07993 -0.00229 -0.00877 -0.00059 -0.00936 2.07057 A12 2.12364 0.00457 0.01751 0.00105 0.01857 2.14221 A13 2.07970 -0.00227 -0.00874 -0.00051 -0.00926 2.07044 A14 2.07983 -0.00228 -0.00874 -0.00054 -0.00928 2.07055 A15 2.12366 0.00455 0.01748 0.00106 0.01854 2.14219 A16 2.07990 -0.00229 -0.00877 -0.00056 -0.00933 2.07056 A17 2.07953 -0.00226 -0.00870 -0.00043 -0.00913 2.07040 A18 2.12375 0.00455 0.01747 0.00100 0.01846 2.14222 D1 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00009 D2 -3.14154 0.00000 -0.00001 -0.00006 -0.00008 3.14157 D3 -3.14142 -0.00001 -0.00006 -0.00026 -0.00032 3.14145 D4 0.00045 -0.00001 -0.00009 -0.00043 -0.00052 -0.00007 D5 0.00043 -0.00001 -0.00007 -0.00035 -0.00041 0.00002 D6 -3.14098 -0.00001 -0.00009 -0.00048 -0.00058 -3.14156 D7 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14153 D8 0.00021 0.00000 -0.00001 -0.00011 -0.00013 0.00008 D9 0.00055 -0.00002 -0.00010 -0.00047 -0.00057 -0.00003 D10 -3.14132 -0.00001 -0.00007 -0.00030 -0.00037 3.14150 D11 3.14112 0.00002 0.00011 0.00050 0.00061 -3.14146 D12 -0.00075 0.00002 0.00014 0.00068 0.00082 0.00006 D13 -0.00070 0.00002 0.00013 0.00062 0.00075 0.00005 D14 3.14098 0.00002 0.00012 0.00059 0.00071 -3.14149 D15 -3.14127 -0.00001 -0.00009 -0.00036 -0.00044 3.14148 D16 0.00041 -0.00001 -0.00009 -0.00039 -0.00047 -0.00006 D17 -0.00002 0.00001 0.00004 0.00018 0.00022 0.00020 D18 3.14148 0.00001 0.00005 0.00021 0.00026 -3.14144 D19 -3.14129 -0.00001 -0.00003 -0.00016 -0.00018 -3.14147 D20 0.00022 0.00000 -0.00003 -0.00013 -0.00015 0.00007 D21 -0.00003 0.00000 -0.00003 -0.00009 -0.00011 -0.00015 D22 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D23 3.14123 0.00001 0.00005 0.00025 0.00029 3.14153 D24 -0.00054 0.00001 0.00007 0.00039 0.00046 -0.00008 Item Value Threshold Converged? Maximum Force 0.025552 0.000015 NO RMS Force 0.008774 0.000010 NO Maximum Displacement 0.093565 0.000060 NO RMS Displacement 0.028808 0.000040 NO Predicted change in Energy=-5.959342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.761816 0.270367 0.000388 2 1 0 0.759950 0.074877 0.001340 3 1 0 1.851850 2.356595 0.000219 4 1 0 0.760324 4.638263 -0.001498 5 1 0 -1.761686 4.442998 -0.002297 6 1 0 -3.191876 2.356861 -0.001212 7 5 0 0.167048 3.611086 -0.001032 8 5 0 0.166995 1.102242 0.000596 9 5 0 -2.005689 2.356703 -0.000946 10 7 0 0.851810 2.356565 -0.000016 11 7 0 -1.261804 1.136448 0.000072 12 7 0 -1.261640 3.576974 -0.001526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529332 0.000000 3 H 4.172640 2.529522 0.000000 4 H 5.043779 4.563386 2.529316 0.000000 5 H 4.172632 5.043723 4.172616 2.529558 0.000000 6 H 2.529532 4.563374 5.043726 4.563406 2.529310 7 B 3.857580 3.585569 2.100549 1.186199 2.100499 8 B 2.100555 1.186201 2.100508 3.585455 3.857521 9 B 2.100541 3.585455 3.857539 3.585574 2.100516 10 N 3.344139 2.283536 1.000039 2.283532 3.344185 11 N 1.000055 2.283511 3.344188 4.043724 3.344123 12 N 3.344223 4.043700 3.344121 2.283565 1.000022 6 7 8 9 10 6 H 0.000000 7 B 3.585450 0.000000 8 B 3.585538 2.508844 0.000000 9 B 1.186187 2.508837 2.508830 0.000000 10 N 4.043686 1.429239 1.429090 2.857499 0.000000 11 N 2.283547 2.857525 1.429208 1.429121 2.440502 12 N 2.283525 1.429095 2.857499 1.429220 2.440506 11 12 11 N 0.000000 12 N 2.440526 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2855002 5.2854213 2.6427304 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1676888505 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\pyridine\borazine optimisation.chk" B after Tr= -0.000014 0.000001 0.000226 Rot= 1.000000 0.000008 0.000017 0.000001 Ang= 0.00 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. 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) = -242.684238530 A.U. after 12 cycles NFock= 12 Conv=0.34D-09 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004415331 -0.007641058 0.000006690 2 1 0.002170887 -0.003748605 0.000007409 3 1 0.008839816 -0.000005233 0.000006071 4 1 0.002159181 0.003754905 -0.000001680 5 1 -0.004423618 0.007672819 -0.000003799 6 1 -0.004337706 -0.000004034 -0.000006274 7 5 -0.001224060 -0.002251233 -0.000005615 8 5 -0.001314055 0.002176389 -0.000017964 9 5 0.002557769 0.000035569 0.000005671 10 7 -0.008216590 0.000066650 0.000002070 11 7 0.004131035 0.007081831 -0.000000794 12 7 0.004072674 -0.007138001 0.000008216 ------------------------------------------------------------------- Cartesian Forces: Max 0.008839816 RMS 0.003773636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008856666 RMS 0.002358195 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= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4794D-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 --- 0.02284 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 --- 0.21826 0.22000 0.22000 0.29907 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42292 Eigenvalues --- 0.43425 0.46102 0.46442 0.46462 0.46467 RFO step: Lambda=-6.83730789D-04 EMin= 2.28422297D-02 Quartic linear search produced a step of -0.07965. Iteration 1 RMS(Cart)= 0.00723394 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88983 0.00883 0.00607 0.01406 0.02012 1.90995 R2 2.24160 0.00433 -0.00461 0.01992 0.01531 2.25691 R3 1.88980 0.00884 0.00607 0.01409 0.02017 1.90997 R4 2.24159 0.00433 -0.00461 0.01992 0.01531 2.25690 R5 1.88977 0.00886 0.00608 0.01413 0.02021 1.90998 R6 2.24157 0.00434 -0.00461 0.01994 0.01533 2.25690 R7 2.70087 0.00117 -0.00169 0.00526 0.00356 2.70443 R8 2.70060 0.00124 -0.00173 0.00543 0.00371 2.70430 R9 2.70059 0.00124 -0.00173 0.00545 0.00372 2.70431 R10 2.70081 0.00119 -0.00171 0.00532 0.00361 2.70442 R11 2.70065 0.00123 -0.00173 0.00542 0.00370 2.70434 R12 2.70084 0.00119 -0.00171 0.00532 0.00361 2.70445 A1 2.11818 0.00014 -0.00075 0.00196 0.00121 2.11939 A2 2.11844 0.00013 -0.00072 0.00181 0.00109 2.11953 A3 2.04657 -0.00027 0.00147 -0.00377 -0.00230 2.04426 A4 2.11840 0.00013 -0.00073 0.00185 0.00112 2.11952 A5 2.11819 0.00015 -0.00075 0.00196 0.00121 2.11940 A6 2.04660 -0.00028 0.00148 -0.00381 -0.00233 2.04427 A7 2.11839 0.00013 -0.00073 0.00186 0.00113 2.11951 A8 2.11821 0.00014 -0.00074 0.00193 0.00119 2.11940 A9 2.04658 -0.00027 0.00147 -0.00379 -0.00231 2.04427 A10 2.07041 -0.00013 0.00073 -0.00186 -0.00113 2.06928 A11 2.07057 -0.00014 0.00075 -0.00194 -0.00119 2.06937 A12 2.14221 0.00027 -0.00148 0.00380 0.00232 2.14454 A13 2.07044 -0.00013 0.00074 -0.00188 -0.00114 2.06930 A14 2.07055 -0.00014 0.00074 -0.00192 -0.00118 2.06937 A15 2.14219 0.00027 -0.00148 0.00380 0.00232 2.14451 A16 2.07056 -0.00014 0.00074 -0.00193 -0.00119 2.06938 A17 2.07040 -0.00013 0.00073 -0.00184 -0.00111 2.06929 A18 2.14222 0.00027 -0.00147 0.00377 0.00230 2.14452 D1 -0.00009 0.00000 -0.00001 0.00007 0.00006 -0.00004 D2 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D3 3.14145 0.00000 0.00003 0.00007 0.00009 3.14154 D4 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00003 D5 0.00002 0.00000 0.00003 -0.00007 -0.00003 -0.00001 D6 -3.14156 0.00000 0.00005 -0.00008 -0.00003 -3.14159 D7 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D8 0.00008 0.00000 0.00001 -0.00008 -0.00007 0.00002 D9 -0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00004 D10 3.14150 0.00000 0.00003 0.00001 0.00004 3.14154 D11 -3.14146 0.00000 -0.00005 -0.00003 -0.00008 -3.14154 D12 0.00006 0.00000 -0.00007 0.00004 -0.00002 0.00004 D13 0.00005 0.00000 -0.00006 0.00007 0.00001 0.00006 D14 -3.14149 0.00000 -0.00006 0.00002 -0.00003 -3.14153 D15 3.14148 0.00000 0.00003 0.00004 0.00007 3.14156 D16 -0.00006 0.00000 0.00004 0.00000 0.00003 -0.00002 D17 0.00020 0.00000 -0.00002 -0.00009 -0.00010 0.00010 D18 -3.14144 0.00000 -0.00002 -0.00004 -0.00006 -3.14151 D19 -3.14147 0.00000 0.00001 -0.00011 -0.00010 -3.14157 D20 0.00007 0.00000 0.00001 -0.00007 -0.00006 0.00001 D21 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00006 D22 3.14143 0.00000 0.00000 0.00008 0.00008 3.14151 D23 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14158 D24 -0.00008 0.00000 -0.00004 0.00011 0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.008857 0.000015 NO RMS Force 0.002358 0.000010 NO Maximum Displacement 0.021873 0.000060 NO RMS Displacement 0.007233 0.000040 NO Predicted change in Energy=-3.847104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.767608 0.260363 0.000447 2 1 0 0.765468 0.065376 0.001362 3 1 0 1.863424 2.356576 0.000249 4 1 0 0.765780 4.647773 -0.001526 5 1 0 -1.767458 4.453066 -0.002227 6 1 0 -3.202861 2.356841 -0.001278 7 5 0 0.168506 3.613549 -0.001058 8 5 0 0.168417 1.099732 0.000568 9 5 0 -2.008563 2.356717 -0.000966 10 7 0 0.852714 2.356578 -0.000039 11 7 0 -1.262250 1.135653 0.000066 12 7 0 -1.262102 3.577756 -0.001509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540570 0.000000 3 H 4.192673 2.540691 0.000000 4 H 5.066303 4.582398 2.540552 0.000000 5 H 4.192704 5.066315 4.192682 2.540709 0.000000 6 H 2.540704 4.582407 5.066285 4.582410 2.540579 7 B 3.872001 3.598041 2.110149 1.194301 2.110153 8 B 2.110151 1.194304 2.110144 3.597977 3.872011 9 B 2.110157 3.597985 3.871988 3.598044 2.110169 10 N 3.355623 2.292863 1.010710 2.292844 3.355677 11 N 1.010703 2.292844 3.355665 4.055600 3.355662 12 N 3.355688 4.055596 3.355622 2.292867 1.010719 6 7 8 9 10 6 H 0.000000 7 B 3.597975 0.000000 8 B 3.598034 2.513817 0.000000 9 B 1.194298 2.513813 2.513814 0.000000 10 N 4.055575 1.431125 1.431057 2.861277 0.000000 11 N 2.292875 2.861298 1.431118 1.431077 2.442074 12 N 2.292854 1.431055 2.861292 1.431133 2.442074 11 12 11 N 0.000000 12 N 2.442103 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2654830 5.2653970 2.6327200 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6842930940 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\pyridine\borazine optimisation.chk" B after Tr= -0.000005 -0.000007 -0.000039 Rot= 1.000000 -0.000002 -0.000003 0.000000 Ang= 0.00 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. 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) = -242.684595139 A.U. after 11 cycles NFock= 11 Conv=0.39D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000441678 0.000770181 0.000000626 2 1 0.000187658 -0.000318011 0.000003251 3 1 -0.000893598 -0.000003408 0.000001103 4 1 0.000181444 0.000322645 -0.000000145 5 1 0.000453389 -0.000779088 0.000000932 6 1 -0.000371749 -0.000003389 -0.000003491 7 5 -0.000334408 -0.000638833 -0.000001574 8 5 -0.000380106 0.000607693 -0.000009550 9 5 0.000721380 0.000022278 0.000006753 10 7 0.000456425 0.000028472 0.000002110 11 7 -0.000206931 -0.000400777 0.000000504 12 7 -0.000255182 0.000392237 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893598 RMS 0.000372574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901405 RMS 0.000263251 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= -3.57D-04 DEPred=-3.85D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.2153D-01 1.3591D-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 --- 0.02284 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 --- 0.21586 0.22000 0.22000 0.27744 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46324 0.46442 0.46462 0.46467 0.49206 RFO step: Lambda=-5.50598176D-06 EMin= 2.28422228D-02 Quartic linear search produced a step of -0.05707. Iteration 1 RMS(Cart)= 0.00069559 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90995 -0.00089 -0.00115 -0.00065 -0.00180 1.90815 R2 2.25691 0.00037 -0.00087 0.00206 0.00119 2.25810 R3 1.90997 -0.00089 -0.00115 -0.00066 -0.00181 1.90815 R4 2.25690 0.00037 -0.00087 0.00207 0.00119 2.25810 R5 1.90998 -0.00090 -0.00115 -0.00068 -0.00184 1.90815 R6 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25809 R7 2.70443 -0.00041 -0.00020 -0.00063 -0.00083 2.70360 R8 2.70430 -0.00038 -0.00021 -0.00055 -0.00076 2.70354 R9 2.70431 -0.00038 -0.00021 -0.00055 -0.00076 2.70354 R10 2.70442 -0.00040 -0.00021 -0.00061 -0.00082 2.70360 R11 2.70434 -0.00038 -0.00021 -0.00056 -0.00077 2.70357 R12 2.70445 -0.00040 -0.00021 -0.00061 -0.00082 2.70363 A1 2.11939 0.00002 -0.00007 0.00015 0.00008 2.11947 A2 2.11953 0.00001 -0.00006 0.00008 0.00002 2.11955 A3 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A4 2.11952 0.00001 -0.00006 0.00009 0.00003 2.11954 A5 2.11940 0.00002 -0.00007 0.00015 0.00008 2.11948 A6 2.04427 -0.00003 0.00013 -0.00024 -0.00010 2.04416 A7 2.11951 0.00001 -0.00006 0.00009 0.00003 2.11954 A8 2.11940 0.00002 -0.00007 0.00014 0.00008 2.11948 A9 2.04427 -0.00003 0.00013 -0.00023 -0.00010 2.04417 A10 2.06928 -0.00001 0.00006 -0.00010 -0.00003 2.06925 A11 2.06937 -0.00002 0.00007 -0.00014 -0.00007 2.06930 A12 2.14454 0.00003 -0.00013 0.00024 0.00010 2.14464 A13 2.06930 -0.00001 0.00007 -0.00010 -0.00004 2.06926 A14 2.06937 -0.00002 0.00007 -0.00013 -0.00007 2.06930 A15 2.14451 0.00003 -0.00013 0.00024 0.00010 2.14462 A16 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A17 2.06929 -0.00001 0.00006 -0.00010 -0.00003 2.06926 A18 2.14452 0.00003 -0.00013 0.00023 0.00010 2.14462 D1 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00002 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D3 3.14154 0.00000 -0.00001 0.00006 0.00005 -3.14159 D4 -0.00003 0.00000 0.00000 0.00006 0.00005 0.00002 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D6 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D7 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D9 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00002 D10 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D11 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14157 D12 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D13 0.00006 0.00000 0.00000 -0.00007 -0.00008 -0.00002 D14 -3.14153 0.00000 0.00000 -0.00009 -0.00008 3.14157 D15 3.14156 0.00000 0.00000 0.00006 0.00005 -3.14157 D16 -0.00002 0.00000 0.00000 0.00005 0.00004 0.00002 D17 0.00010 0.00000 0.00001 -0.00009 -0.00009 0.00001 D18 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14158 D19 -3.14157 0.00000 0.00001 -0.00001 0.00000 -3.14157 D20 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D21 -0.00006 0.00000 0.00000 0.00007 0.00006 0.00000 D22 3.14151 0.00000 0.00000 0.00006 0.00005 3.14156 D23 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D24 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.000901 0.000015 NO RMS Force 0.000263 0.000010 NO Maximum Displacement 0.002681 0.000060 NO RMS Displacement 0.000696 0.000040 NO Predicted change in Energy=-4.029799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.766914 0.261593 0.000461 2 1 0 0.765603 0.065173 0.001372 3 1 0 1.862006 2.356563 0.000278 4 1 0 0.765886 4.647995 -0.001528 5 1 0 -1.766729 4.451837 -0.002224 6 1 0 -3.203109 2.356826 -0.001290 7 5 0 0.168324 3.613208 -0.001071 8 5 0 0.168215 1.100061 0.000517 9 5 0 -2.008178 2.356728 -0.000937 10 7 0 0.852256 2.356586 -0.000045 11 7 0 -1.262016 1.136050 0.000062 12 7 0 -1.261878 3.577358 -0.001506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540124 0.000000 3 H 4.190221 2.540189 0.000000 4 H 5.065135 4.582822 2.540107 0.000000 5 H 4.190244 5.065129 4.190214 2.540200 0.000000 6 H 2.540208 4.582833 5.065115 4.582835 2.540130 7 B 3.870203 3.597957 2.108961 1.194933 2.108964 8 B 2.108970 1.194934 2.108962 3.597922 3.870196 9 B 2.108981 3.597929 3.870183 3.597962 2.108976 10 N 3.353960 2.293051 1.009750 2.293036 3.353977 11 N 1.009751 2.293037 3.353977 4.055384 3.353980 12 N 3.354006 4.055382 3.353951 2.293052 1.009747 6 7 8 9 10 6 H 0.000000 7 B 3.597924 0.000000 8 B 3.597956 2.513147 0.000000 9 B 1.194931 2.513146 2.513145 0.000000 10 N 4.055365 1.430686 1.430652 2.860433 0.000000 11 N 2.293063 2.860452 1.430684 1.430668 2.441281 12 N 2.293049 1.430651 2.860449 1.430699 2.441279 11 12 11 N 0.000000 12 N 2.441308 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2684476 5.2683711 2.6342047 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7428050780 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\pyridine\borazine optimisation.chk" B after Tr= -0.000002 0.000001 -0.000034 Rot= 1.000000 -0.000002 -0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. 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) = -242.684599588 A.U. after 8 cycles NFock= 8 Conv=0.80D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016218 0.000031195 0.000000154 2 1 0.000044111 -0.000072199 -0.000001035 3 1 -0.000033549 -0.000002003 -0.000000122 4 1 0.000040394 0.000074804 -0.000000622 5 1 0.000017246 -0.000026190 0.000000261 6 1 -0.000085439 -0.000001983 0.000000012 7 5 -0.000087810 -0.000181484 0.000001282 8 5 -0.000111520 0.000166176 0.000003426 9 5 0.000201586 0.000012380 -0.000001461 10 7 0.000014614 0.000013743 -0.000001837 11 7 0.000002376 -0.000019580 -0.000000744 12 7 -0.000018229 0.000005141 0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201586 RMS 0.000064053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085439 RMS 0.000032792 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.45D-06 DEPred=-4.03D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-03 DXNew= 9.2153D-01 1.2778D-02 Trust test= 1.10D+00 RLast= 4.26D-03 DXMaxT set to 5.48D-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 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21786 0.22000 0.22000 0.25901 0.33713 Eigenvalues --- 0.33719 0.33722 0.33724 0.42282 0.42299 Eigenvalues --- 0.43422 0.46443 0.46463 0.46468 0.49723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.02844670D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10789 -0.10789 Iteration 1 RMS(Cart)= 0.00007576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90815 -0.00004 -0.00019 0.00009 -0.00010 1.90805 R2 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R3 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R4 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R5 1.90815 -0.00003 -0.00020 0.00011 -0.00009 1.90806 R6 2.25809 0.00009 0.00013 0.00020 0.00033 2.25842 R7 2.70360 -0.00007 -0.00009 -0.00009 -0.00018 2.70342 R8 2.70354 -0.00006 -0.00008 -0.00006 -0.00014 2.70339 R9 2.70354 -0.00006 -0.00008 -0.00006 -0.00015 2.70340 R10 2.70360 -0.00007 -0.00009 -0.00009 -0.00018 2.70342 R11 2.70357 -0.00006 -0.00008 -0.00006 -0.00015 2.70342 R12 2.70363 -0.00007 -0.00009 -0.00009 -0.00018 2.70345 A1 2.11947 -0.00001 0.00001 -0.00005 -0.00004 2.11944 A2 2.11955 -0.00001 0.00000 -0.00008 -0.00008 2.11947 A3 2.04416 0.00002 -0.00001 0.00013 0.00012 2.04428 A4 2.11954 -0.00001 0.00000 -0.00008 -0.00007 2.11947 A5 2.11948 -0.00001 0.00001 -0.00005 -0.00004 2.11944 A6 2.04416 0.00002 -0.00001 0.00012 0.00011 2.04428 A7 2.11954 -0.00001 0.00000 -0.00008 -0.00007 2.11947 A8 2.11948 -0.00001 0.00001 -0.00005 -0.00004 2.11944 A9 2.04417 0.00002 -0.00001 0.00013 0.00011 2.04428 A10 2.06925 0.00001 0.00000 0.00007 0.00007 2.06932 A11 2.06930 0.00001 -0.00001 0.00005 0.00004 2.06934 A12 2.14464 -0.00002 0.00001 -0.00013 -0.00011 2.14453 A13 2.06926 0.00001 0.00000 0.00007 0.00007 2.06933 A14 2.06930 0.00001 -0.00001 0.00005 0.00005 2.06935 A15 2.14462 -0.00002 0.00001 -0.00012 -0.00011 2.14451 A16 2.06931 0.00001 -0.00001 0.00005 0.00005 2.06935 A17 2.06926 0.00001 0.00000 0.00007 0.00007 2.06933 A18 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14451 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D3 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D4 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D10 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D11 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D12 -0.00004 0.00000 -0.00001 0.00005 0.00005 0.00001 D13 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D14 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D15 -3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14159 D16 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D17 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D18 -3.14158 0.00000 -0.00001 0.00001 0.00001 -3.14158 D19 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D21 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D22 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D23 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D24 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 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 0.000076 0.000040 NO Predicted change in Energy=-9.284238D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.766877 0.261676 0.000460 2 1 0 0.765635 0.065142 0.001373 3 1 0 1.861919 2.356550 0.000261 4 1 0 0.765895 4.648037 -0.001538 5 1 0 -1.766678 4.451771 -0.002209 6 1 0 -3.203152 2.356814 -0.001309 7 5 0 0.168264 3.613089 -0.001064 8 5 0 0.168144 1.100171 0.000540 9 5 0 -2.008045 2.356734 -0.000946 10 7 0 0.852220 2.356589 -0.000049 11 7 0 -1.261995 1.136080 0.000065 12 7 0 -1.261863 3.577325 -0.001494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540127 0.000000 3 H 4.190067 2.540156 0.000000 4 H 5.065087 4.582897 2.540116 0.000000 5 H 4.190096 5.065090 4.190069 2.540167 0.000000 6 H 2.540176 4.582907 5.065072 4.582907 2.540138 7 B 3.869980 3.597886 2.108876 1.195108 2.108884 8 B 2.108882 1.195108 2.108877 3.597869 3.869982 9 B 2.108894 3.597875 3.869965 3.597890 2.108895 10 N 3.353853 2.293083 1.009699 2.293075 3.353867 11 N 1.009697 2.293075 3.353862 4.055390 3.353881 12 N 3.353890 4.055390 3.353850 2.293083 1.009700 6 7 8 9 10 6 H 0.000000 7 B 3.597871 0.000000 8 B 3.597887 2.512918 0.000000 9 B 1.195107 2.512916 2.512917 0.000000 10 N 4.055373 1.430591 1.430575 2.860266 0.000000 11 N 2.293095 2.860282 1.430590 1.430590 2.441219 12 N 2.293088 1.430574 2.860282 1.430605 2.441219 11 12 11 N 0.000000 12 N 2.441246 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2689263 5.2688515 2.6344444 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7510065354 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\pyridine\borazine optimisation.chk" B after Tr= -0.000002 -0.000001 0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. 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) = -242.684599691 A.U. after 7 cycles NFock= 7 Conv=0.76D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005353 -0.000007576 0.000000194 2 1 0.000005077 -0.000006729 0.000000588 3 1 0.000008386 -0.000000945 0.000000270 4 1 0.000003278 0.000007916 0.000000114 5 1 -0.000002743 0.000006666 0.000000059 6 1 -0.000008572 -0.000001041 -0.000000423 7 5 -0.000010042 -0.000030529 -0.000000703 8 5 -0.000021125 0.000023940 -0.000001743 9 5 0.000031666 0.000006174 0.000000469 10 7 0.000005972 0.000006251 0.000000431 11 7 0.000002521 -0.000007340 0.000000307 12 7 -0.000009065 0.000003214 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031666 RMS 0.000010211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009643 RMS 0.000005183 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.03D-07 DEPred=-9.28D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.04D-04 DXMaxT set to 5.48D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02291 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19423 0.22000 0.22000 0.25338 0.33716 Eigenvalues --- 0.33719 0.33724 0.33726 0.42282 0.42299 Eigenvalues --- 0.43729 0.46446 0.46467 0.46492 0.49282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.25158 -0.27783 0.02625 Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90805 0.00001 0.00002 0.00000 0.00002 1.90807 R2 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R3 1.90805 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 0.00003 -0.00002 0.00001 1.90806 R6 2.25842 0.00001 0.00005 -0.00001 0.00004 2.25847 R7 2.70342 -0.00001 -0.00002 0.00000 -0.00002 2.70340 R8 2.70339 0.00000 -0.00002 0.00001 -0.00001 2.70339 R9 2.70340 0.00000 -0.00002 0.00001 -0.00001 2.70339 R10 2.70342 -0.00001 -0.00002 0.00000 -0.00002 2.70340 R11 2.70342 0.00000 -0.00002 0.00001 -0.00001 2.70342 R12 2.70345 -0.00001 -0.00002 0.00000 -0.00002 2.70343 A1 2.11944 0.00000 -0.00001 0.00000 -0.00002 2.11942 A2 2.11947 -0.00001 -0.00002 -0.00002 -0.00004 2.11943 A3 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A4 2.11947 -0.00001 -0.00002 -0.00002 -0.00004 2.11943 A5 2.11944 0.00000 -0.00001 -0.00001 -0.00002 2.11942 A6 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A7 2.11947 -0.00001 -0.00002 -0.00002 -0.00004 2.11943 A8 2.11944 0.00000 -0.00001 -0.00001 -0.00002 2.11942 A9 2.04428 0.00001 0.00003 0.00002 0.00005 2.04433 A10 2.06932 0.00001 0.00002 0.00002 0.00003 2.06935 A11 2.06934 0.00000 0.00001 0.00001 0.00002 2.06936 A12 2.14453 -0.00001 -0.00003 -0.00002 -0.00005 2.14447 A13 2.06933 0.00001 0.00002 0.00002 0.00003 2.06936 A14 2.06935 0.00000 0.00001 0.00001 0.00002 2.06937 A15 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14445 A16 2.06935 0.00000 0.00001 0.00001 0.00002 2.06937 A17 2.06933 0.00001 0.00002 0.00002 0.00003 2.06936 A18 2.14451 -0.00001 -0.00003 -0.00002 -0.00005 2.14445 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D4 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D7 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D8 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D9 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 D10 3.14158 0.00000 0.00000 0.00002 0.00001 -3.14159 D11 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14159 D12 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D13 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 D14 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14159 D15 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D16 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 D17 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D18 -3.14158 0.00000 0.00000 -0.00002 -0.00001 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D20 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.000019 0.000040 YES Predicted change in Energy=-3.173829D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,8) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,10) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,7) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,12) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,9) 1.1951 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,11) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(4,7,10) 121.4348 -DE/DX = 0.0 ! ! A2 A(4,7,12) 121.4368 -DE/DX = 0.0 ! ! A3 A(10,7,12) 117.1285 -DE/DX = 0.0 ! ! A4 A(2,8,10) 121.4367 -DE/DX = 0.0 ! ! A5 A(2,8,11) 121.4348 -DE/DX = 0.0 ! ! A6 A(10,8,11) 117.1285 -DE/DX = 0.0 ! ! A7 A(6,9,11) 121.4366 -DE/DX = 0.0 ! ! A8 A(6,9,12) 121.4348 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1286 -DE/DX = 0.0 ! ! A10 A(3,10,7) 118.5632 -DE/DX = 0.0 ! ! A11 A(3,10,8) 118.5646 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8722 -DE/DX = 0.0 ! ! A13 A(1,11,8) 118.5639 -DE/DX = 0.0 ! ! A14 A(1,11,9) 118.565 -DE/DX = 0.0 ! ! A15 A(8,11,9) 122.8711 -DE/DX = 0.0 ! ! A16 A(5,12,7) 118.5652 -DE/DX = 0.0 ! ! A17 A(5,12,9) 118.5636 -DE/DX = 0.0 ! ! A18 A(7,12,9) 122.8711 -DE/DX = 0.0 ! ! D1 D(4,7,10,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(4,7,10,8) -180.0 -DE/DX = 0.0 ! ! D3 D(12,7,10,3) -180.0007 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(4,7,12,5) -0.0004 -DE/DX = 0.0 ! ! D6 D(4,7,12,9) -179.9999 -DE/DX = 0.0 ! ! D7 D(10,7,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0005 -DE/DX = 0.0 ! ! D9 D(2,8,10,3) -0.0004 -DE/DX = 0.0 ! ! D10 D(2,8,10,7) -180.0007 -DE/DX = 0.0 ! ! D11 D(11,8,10,3) 180.0006 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0003 -DE/DX = 0.0 ! ! D13 D(2,8,11,1) 0.0007 -DE/DX = 0.0 ! ! D14 D(2,8,11,9) 180.0007 -DE/DX = 0.0 ! ! D15 D(10,8,11,1) -180.0003 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) -0.0003 -DE/DX = 0.0 ! ! D17 D(6,9,11,1) 0.0008 -DE/DX = 0.0 ! ! D18 D(6,9,11,8) -179.9992 -DE/DX = 0.0 ! ! D19 D(12,9,11,1) 180.0004 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.0004 -DE/DX = 0.0 ! ! D21 D(6,9,12,5) -0.0004 -DE/DX = 0.0 ! ! D22 D(6,9,12,7) 179.9991 -DE/DX = 0.0 ! ! D23 D(11,9,12,5) -180.0 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.766877 0.261676 0.000460 2 1 0 0.765635 0.065142 0.001373 3 1 0 1.861919 2.356550 0.000261 4 1 0 0.765895 4.648037 -0.001538 5 1 0 -1.766678 4.451771 -0.002209 6 1 0 -3.203152 2.356814 -0.001309 7 5 0 0.168264 3.613089 -0.001064 8 5 0 0.168144 1.100171 0.000540 9 5 0 -2.008045 2.356734 -0.000946 10 7 0 0.852220 2.356589 -0.000049 11 7 0 -1.261995 1.136080 0.000065 12 7 0 -1.261863 3.577325 -0.001494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540127 0.000000 3 H 4.190067 2.540156 0.000000 4 H 5.065087 4.582897 2.540116 0.000000 5 H 4.190096 5.065090 4.190069 2.540167 0.000000 6 H 2.540176 4.582907 5.065072 4.582907 2.540138 7 B 3.869980 3.597886 2.108876 1.195108 2.108884 8 B 2.108882 1.195108 2.108877 3.597869 3.869982 9 B 2.108894 3.597875 3.869965 3.597890 2.108895 10 N 3.353853 2.293083 1.009699 2.293075 3.353867 11 N 1.009697 2.293075 3.353862 4.055390 3.353881 12 N 3.353890 4.055390 3.353850 2.293083 1.009700 6 7 8 9 10 6 H 0.000000 7 B 3.597871 0.000000 8 B 3.597887 2.512918 0.000000 9 B 1.195107 2.512916 2.512917 0.000000 10 N 4.055373 1.430591 1.430575 2.860266 0.000000 11 N 2.293095 2.860282 1.430590 1.430590 2.441219 12 N 2.293088 1.430574 2.860282 1.430605 2.441219 11 12 11 N 0.000000 12 N 2.441246 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2689263 5.2688515 2.6344444 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -0.43404 -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 0.28691 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42102 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 1.07216 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12896 1.20963 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30853 1.30853 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49849 1.66277 1.74479 1.74480 Alpha virt. eigenvalues -- 1.80269 1.80269 1.84801 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98904 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32506 2.33075 2.33075 2.34720 Alpha virt. eigenvalues -- 2.34720 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47257 2.49612 2.49612 2.59837 2.59838 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73530 2.90046 2.90046 Alpha virt. eigenvalues -- 2.90131 3.11332 3.14805 3.14806 3.15227 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56575 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02041 4.16627 4.16628 4.31311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455261 -0.003445 -0.000107 0.000008 -0.000107 -0.003446 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 -0.003446 -0.000098 0.000008 -0.000098 -0.003445 0.779617 7 B 0.000833 0.002908 -0.030045 0.383122 -0.030046 0.002908 8 B -0.030045 0.383122 -0.030046 0.002909 0.000833 0.002908 9 B -0.030047 0.002909 0.000833 0.002908 -0.030046 0.383123 10 N 0.002242 -0.037327 0.356211 -0.037329 0.002242 -0.000062 11 N 0.356213 -0.037329 0.002242 -0.000062 0.002242 -0.037325 12 N 0.002242 -0.000062 0.002242 -0.037327 0.356213 -0.037327 7 8 9 10 11 12 1 H 0.000833 -0.030045 -0.030047 0.002242 0.356213 0.002242 2 H 0.002908 0.383122 0.002909 -0.037327 -0.037329 -0.000062 3 H -0.030045 -0.030046 0.000833 0.356211 0.002242 0.002242 4 H 0.383122 0.002909 0.002908 -0.037329 -0.000062 -0.037327 5 H -0.030046 0.000833 -0.030046 0.002242 0.002242 0.356213 6 H 0.002908 0.002908 0.383123 -0.000062 -0.037325 -0.037327 7 B 3.477719 -0.009027 -0.009021 0.460189 -0.017048 0.460202 8 B -0.009027 3.477719 -0.009021 0.460200 0.460191 -0.017048 9 B -0.009021 -0.009021 3.477739 -0.017051 0.460201 0.460190 10 N 0.460189 0.460200 -0.017051 6.334881 -0.026627 -0.026627 11 N -0.017048 0.460191 0.460201 -0.026627 6.334868 -0.026631 12 N 0.460202 -0.017048 0.460190 -0.026627 -0.026631 6.334869 Mulliken charges: 1 1 H 0.250399 2 H -0.086759 3 H 0.250399 4 H -0.086759 5 H 0.250399 6 H -0.086762 7 B 0.307306 8 B 0.307306 9 B 0.307284 10 N -0.470943 11 N -0.470935 12 N -0.470935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220547 8 B 0.220546 9 B 0.220522 10 N -0.220544 11 N -0.220535 12 N -0.220535 Electronic spatial extent (au): = 1355.7996 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= -33.2454 ZZ= -36.8213 XY= -0.0001 XZ= 0.0011 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1920 ZZ= -2.3839 XY= -0.0001 XZ= 0.0011 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.9706 YYY= -235.0427 ZZZ= 0.0543 XYY= 4.1279 XXY= -78.3504 XXZ= 0.0195 XZZ= 20.5174 YZZ= -86.7755 YYZ= 0.0011 XYZ= 0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.8902 YYYY= -1411.6953 ZZZZ= -36.6054 XXXY= 164.9006 XXXZ= -0.0779 YYYX= 29.1841 YYYZ= 0.1212 ZZZX= -0.0768 ZZZY= 0.2228 XXYY= -280.2190 XXZZ= -73.1858 YYZZ= -266.2545 XXYZ= 0.0602 YYXZ= 0.0435 ZZXY= 48.3526 N-N= 1.977510065354D+02 E-N=-9.595043021139D+02 KE= 2.403803180225D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|WJ811|19- Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int= ultrafine scf=conver=9||borazine optimisation||0,1|H,-1.7668773038,0.2 616757287,0.0004602504|H,0.7656347981,0.0651417296,0.0013731014|H,1.86 19192627,2.3565500337,0.0002605057|H,0.7658951016,4.6480374456,-0.0015 376395|H,-1.7666782492,4.4517707845,-0.0022094544|H,-3.2031521968,2.35 68142052,-0.0013092448|B,0.1682642404,3.6130885114,-0.0010635623|B,0.1 68143668,1.1001714445,0.000539547|B,-2.0080452362,2.3567342596,-0.0009 459144|N,0.8522203673,2.3565885217,-0.0000489713|N,-1.2619952757,1.136 080058,0.0000646408|N,-1.2618630563,3.5773253576,-0.0014942585||Versio n=EM64W-G09RevD.01|HF=-242.6845997|RMSD=7.570e-010|RMSF=1.021e-005|Dip ole=-0.0000156,0.0000016,-0.0000004|Quadrupole=0.8861637,0.8862329,-1. 7723966,-0.0000725,0.0008387,-0.0016974|PG=C01 [X(B3H6N3)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 17:27:23 2013.