Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3688. 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 20-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\Be nzene\Borazine\EKJ_benzene_6-31G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Borazine -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.32375 -2.08235 0.00045 H 1.17067 -2.08254 0.00132 H 2.41838 0.0778 0.00063 H 1.17125 2.23837 -0.00126 H -1.3239 2.23843 -0.00263 H -2.57098 0.07813 -0.00086 N 0.62117 -1.13003 0. N 0.62105 1.28623 -0.0012 N -1.47138 0.07795 -0.00068 B -0.77399 -1.13003 0. B 1.3187 0.07772 0. B -0.77377 1.28615 -0.00168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0996 estimate D2E/DX2 ! ! R2 R(2,7) 1.0997 estimate D2E/DX2 ! ! R3 R(3,11) 1.0997 estimate D2E/DX2 ! ! R4 R(4,8) 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) 1.3952 estimate D2E/DX2 ! ! R8 R(7,11) 1.3947 estimate D2E/DX2 ! ! R9 R(8,11) 1.3954 estimate D2E/DX2 ! ! R10 R(8,12) 1.3948 estimate D2E/DX2 ! ! R11 R(9,10) 1.3948 estimate D2E/DX2 ! ! R12 R(9,12) 1.3951 estimate D2E/DX2 ! ! A1 A(2,7,10) 119.9808 estimate D2E/DX2 ! ! A2 A(2,7,11) 120.0106 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0086 estimate D2E/DX2 ! ! A4 A(4,8,11) 119.9811 estimate D2E/DX2 ! ! A5 A(4,8,12) 120.0249 estimate D2E/DX2 ! ! A6 A(11,8,12) 119.994 estimate D2E/DX2 ! ! A7 A(6,9,10) 120.008 estimate D2E/DX2 ! ! A8 A(6,9,12) 119.992 estimate D2E/DX2 ! ! A9 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A10 A(1,10,7) 119.9972 estimate D2E/DX2 ! ! A11 A(1,10,9) 120.0043 estimate D2E/DX2 ! ! A12 A(7,10,9) 119.9985 estimate D2E/DX2 ! ! A13 A(3,11,7) 120.0128 estimate D2E/DX2 ! ! A14 A(3,11,8) 119.993 estimate D2E/DX2 ! ! A15 A(7,11,8) 119.9942 estimate D2E/DX2 ! ! A16 A(5,12,8) 120.0113 estimate D2E/DX2 ! ! A17 A(5,12,9) 119.984 estimate D2E/DX2 ! ! A18 A(8,12,9) 120.0047 estimate D2E/DX2 ! ! D1 D(2,7,10,1) -0.052 estimate D2E/DX2 ! ! D2 D(2,7,10,9) 179.9532 estimate D2E/DX2 ! ! D3 D(11,7,10,1) -179.9729 estimate D2E/DX2 ! ! D4 D(11,7,10,9) 0.0323 estimate D2E/DX2 ! ! D5 D(2,7,11,3) 0.041 estimate D2E/DX2 ! ! D6 D(2,7,11,8) -179.9777 estimate D2E/DX2 ! ! D7 D(10,7,11,3) 179.9619 estimate D2E/DX2 ! ! D8 D(10,7,11,8) -0.0568 estimate D2E/DX2 ! ! D9 D(4,8,11,3) -0.0151 estimate D2E/DX2 ! ! D10 D(4,8,11,7) -179.9964 estimate D2E/DX2 ! ! D11 D(12,8,11,3) -179.9846 estimate D2E/DX2 ! ! D12 D(12,8,11,7) 0.0341 estimate D2E/DX2 ! ! D13 D(4,8,12,5) 0.0311 estimate D2E/DX2 ! ! D14 D(4,8,12,9) -179.9563 estimate D2E/DX2 ! ! D15 D(11,8,12,5) -179.9995 estimate D2E/DX2 ! ! D16 D(11,8,12,9) 0.0131 estimate D2E/DX2 ! ! D17 D(6,9,10,1) -0.0056 estimate D2E/DX2 ! ! D18 D(6,9,10,7) 179.9892 estimate D2E/DX2 ! ! D19 D(12,9,10,1) -179.9798 estimate D2E/DX2 ! ! D20 D(12,9,10,7) 0.0149 estimate D2E/DX2 ! ! D21 D(6,9,12,5) 0.0007 estimate D2E/DX2 ! ! D22 D(6,9,12,8) 179.9881 estimate D2E/DX2 ! ! D23 D(10,9,12,5) 179.975 estimate D2E/DX2 ! ! D24 D(10,9,12,8) -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 -1.323753 -2.082348 0.000450 2 1 0 1.170674 -2.082544 0.001315 3 1 0 2.418384 0.077800 0.000634 4 1 0 1.171250 2.238372 -0.001258 5 1 0 -1.323897 2.238432 -0.002631 6 1 0 -2.570980 0.078128 -0.000862 7 7 0 0.621166 -1.130031 0.000000 8 7 0 0.621050 1.286229 -0.001199 9 7 0 -1.471376 0.077945 -0.000682 10 5 0 -0.773994 -1.130031 0.000000 11 5 0 1.318704 0.077720 0.000000 12 5 0 -0.773775 1.286151 -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 N 2.165553 1.099655 2.165375 3.413024 3.889707 8 N 3.889675 3.413316 2.165806 1.099680 2.165528 9 N 2.165331 3.412938 3.889760 3.413344 2.165516 10 B 1.099610 2.165414 3.413229 3.889745 3.413055 11 B 3.412986 2.165330 1.099680 2.165678 3.413506 12 B 3.413102 3.889601 3.413209 2.165606 1.099761 6 7 8 9 10 6 H 0.000000 7 N 3.413128 0.000000 8 N 3.412999 2.416260 0.000000 9 N 1.099604 2.416183 2.416236 0.000000 10 B 2.165365 1.395160 2.790065 1.394829 0.000000 11 B 3.889684 1.394712 1.395427 2.790080 2.416205 12 B 2.165471 2.789946 1.394825 1.395138 2.416183 11 12 11 B 0.000000 12 B 2.416356 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 -0.349618 -2.469985 0.000018 2 1 0 1.964136 -1.537940 0.000271 3 1 0 2.314064 0.932165 0.000591 4 1 0 0.349839 2.470098 0.000312 5 1 0 -1.964532 1.537657 -0.000448 6 1 0 -2.313893 -0.932176 0.000320 7 7 0 1.098468 -0.859810 -0.000333 8 7 0 0.195346 1.381325 -0.000070 9 7 0 -1.293898 -0.521397 0.000230 10 5 0 -0.195598 -1.381215 0.000010 11 5 0 1.294097 0.521114 0.000227 12 5 0 -1.098381 0.859973 -0.000207 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035335 5.5033090 2.7517107 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 201.4998965763 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.643840957 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 -- -14.31519 -14.31518 -14.31516 -6.72242 -6.72239 Alpha occ. eigenvalues -- -6.72238 -0.89038 -0.82755 -0.82749 -0.53977 Alpha occ. eigenvalues -- -0.52467 -0.52462 -0.43622 -0.43200 -0.43198 Alpha occ. eigenvalues -- -0.38971 -0.36796 -0.31465 -0.31459 -0.27704 Alpha occ. eigenvalues -- -0.27699 Alpha virt. eigenvalues -- 0.03659 0.03663 0.05601 0.09772 0.09774 Alpha virt. eigenvalues -- 0.13940 0.18921 0.21994 0.21996 0.25081 Alpha virt. eigenvalues -- 0.29744 0.29745 0.31244 0.36643 0.36647 Alpha virt. eigenvalues -- 0.42462 0.42467 0.42993 0.47723 0.48273 Alpha virt. eigenvalues -- 0.48273 0.58167 0.58172 0.68620 0.71745 Alpha virt. eigenvalues -- 0.78012 0.78015 0.79155 0.79156 0.80878 Alpha virt. eigenvalues -- 0.80884 0.82748 0.89473 0.92625 0.92922 Alpha virt. eigenvalues -- 0.92924 1.02328 1.09151 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22396 1.23332 1.23336 1.29133 Alpha virt. eigenvalues -- 1.29135 1.30193 1.31428 1.31432 1.45584 Alpha virt. eigenvalues -- 1.45587 1.51664 1.69797 1.78304 1.78312 Alpha virt. eigenvalues -- 1.88300 1.88311 1.88336 1.88340 1.94703 Alpha virt. eigenvalues -- 1.94932 1.94934 2.01128 2.18251 2.18270 Alpha virt. eigenvalues -- 2.28916 2.28923 2.29463 2.34590 2.38503 Alpha virt. eigenvalues -- 2.38508 2.38849 2.40596 2.40600 2.49016 Alpha virt. eigenvalues -- 2.54051 2.54061 2.54243 2.55869 2.55871 Alpha virt. eigenvalues -- 2.72624 2.77340 2.77349 2.91698 2.93561 Alpha virt. eigenvalues -- 2.93575 3.16905 3.16906 3.17971 3.21029 Alpha virt. eigenvalues -- 3.50213 3.50227 3.61409 3.61416 3.64331 Alpha virt. eigenvalues -- 4.11381 4.19284 4.19290 4.26970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798117 -0.005333 -0.000221 0.000014 -0.000221 -0.005337 2 H -0.005333 0.470696 -0.005339 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005339 0.798106 -0.005325 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005325 0.470684 -0.005333 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005333 0.798170 -0.005332 6 H -0.005337 -0.000093 0.000014 -0.000093 -0.005332 0.470673 7 N -0.045359 0.342405 -0.045330 0.002077 -0.000057 0.002080 8 N -0.000056 0.002081 -0.045354 0.342388 -0.045337 0.002078 9 N -0.045345 0.002078 -0.000056 0.002079 -0.045377 0.342416 10 B 0.380285 -0.029165 0.004377 0.001016 0.004383 -0.029178 11 B 0.004380 -0.029181 0.380288 -0.029157 0.004378 0.001016 12 B 0.004380 0.001015 0.004378 -0.029169 0.380296 -0.029162 7 8 9 10 11 12 1 H -0.045359 -0.000056 -0.045345 0.380285 0.004380 0.004380 2 H 0.342405 0.002081 0.002078 -0.029165 -0.029181 0.001015 3 H -0.045330 -0.045354 -0.000056 0.004377 0.380288 0.004378 4 H 0.002077 0.342388 0.002079 0.001016 -0.029157 -0.029169 5 H -0.000057 -0.045337 -0.045377 0.004383 0.004378 0.380296 6 H 0.002080 0.002078 0.342416 -0.029178 0.001016 -0.029162 7 N 6.286712 -0.020954 -0.020945 0.479083 0.479429 -0.022877 8 N -0.020954 6.287137 -0.020934 -0.022878 0.478990 0.479363 9 N -0.020945 -0.020934 6.286807 0.479381 -0.022881 0.479090 10 B 0.479083 -0.022878 0.479381 3.484376 -0.011214 -0.011213 11 B 0.479429 0.478990 -0.022881 -0.011214 3.484344 -0.011198 12 B -0.022877 0.479363 0.479090 -0.011213 -0.011198 3.484312 Mulliken charges: 1 1 H -0.085304 2 H 0.250915 3 H -0.085316 4 H 0.250913 5 H -0.085364 6 H 0.250919 7 N -0.436263 8 N -0.436523 9 N -0.436314 10 B 0.270746 11 B 0.270806 12 B 0.270785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185348 8 N -0.185610 9 N -0.185395 10 B 0.185442 11 B 0.185490 12 B 0.185421 Electronic spatial extent (au): = 458.6925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0013 Z= 0.0014 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3464 YY= -32.3457 ZZ= -36.4062 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3530 YY= 1.3538 ZZ= -2.7068 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5152 YYY= 14.5105 ZZZ= 0.0006 XYY= 6.5207 XXY= -14.5169 XXZ= 0.0037 XZZ= 0.0003 YZZ= -0.0016 YYZ= 0.0058 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.6143 YYYY= -278.5795 ZZZZ= -35.7186 XXXY= 0.0073 XXXZ= -0.0090 YYYX= 0.0069 YYYZ= 0.0079 ZZZX= -0.0009 ZZZY= 0.0001 XXYY= -92.8645 XXZZ= -58.7370 YYZZ= -58.7350 XXYZ= -0.0066 YYXZ= 0.0011 ZZXY= 0.0004 N-N= 2.014998965763D+02 E-N=-9.674881745367D+02 KE= 2.408025032372D+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 -0.029341712 -0.050841912 0.000030581 2 1 -0.031057264 0.053867790 -0.000089253 3 1 0.058646740 0.000006612 0.000043426 4 1 -0.031144377 -0.053840933 -0.000006839 5 1 -0.029296506 0.050744827 -0.000051469 6 1 0.062161176 -0.000016225 0.000006351 7 7 0.035158970 -0.061442686 0.000110547 8 7 0.035664224 0.060976277 0.000003060 9 7 -0.070705100 0.000149051 -0.000024984 10 5 0.002391601 0.003879070 -0.000010017 11 5 -0.004568997 0.000398023 -0.000038248 12 5 0.002091244 -0.003879893 0.000026844 ------------------------------------------------------------------- Cartesian Forces: Max 0.070705100 RMS 0.032050139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062199818 RMS 0.023179457 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=-6.91438231D-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)= 0.04846172 RMS(Int)= 0.00021392 Iteration 2 RMS(Cart)= 0.00021821 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.05870 0.00000 0.10577 0.10577 2.18374 R2 2.07805 -0.06218 0.00000 -0.11205 -0.11205 1.96599 R3 2.07809 0.05865 0.00000 0.10570 0.10570 2.18379 R4 2.07809 -0.06220 0.00000 -0.11210 -0.11210 1.96600 R5 2.07825 0.05859 0.00000 0.10562 0.10562 2.18387 R6 2.07795 -0.06216 0.00000 -0.11201 -0.11201 1.96594 R7 2.63647 0.03126 0.00000 0.04291 0.04291 2.67938 R8 2.63562 0.03153 0.00000 0.04322 0.04322 2.67884 R9 2.63697 0.03106 0.00000 0.04267 0.04267 2.67964 R10 2.63584 0.03144 0.00000 0.04311 0.04311 2.67894 R11 2.63584 0.03143 0.00000 0.04311 0.04311 2.67896 R12 2.63643 0.03128 0.00000 0.04294 0.04294 2.67937 A1 2.09406 -0.00576 0.00000 -0.01458 -0.01458 2.07948 A2 2.09458 -0.00579 0.00000 -0.01468 -0.01468 2.07990 A3 2.09455 0.01155 0.00000 0.02926 0.02925 2.12380 A4 2.09407 -0.00577 0.00000 -0.01458 -0.01458 2.07948 A5 2.09483 -0.00583 0.00000 -0.01476 -0.01476 2.08007 A6 2.09429 0.01160 0.00000 0.02934 0.02934 2.12363 A7 2.09453 -0.00579 0.00000 -0.01466 -0.01467 2.07987 A8 2.09426 -0.00578 0.00000 -0.01463 -0.01463 2.07962 A9 2.09440 0.01156 0.00000 0.02930 0.02930 2.12369 A10 2.09435 0.00578 0.00000 0.01463 0.01463 2.10898 A11 2.09447 0.00580 0.00000 0.01468 0.01468 2.10915 A12 2.09437 -0.01158 0.00000 -0.02931 -0.02931 2.06506 A13 2.09462 0.00577 0.00000 0.01463 0.01463 2.10925 A14 2.09427 0.00577 0.00000 0.01463 0.01463 2.10890 A15 2.09429 -0.01155 0.00000 -0.02926 -0.02926 2.06503 A16 2.09459 0.00577 0.00000 0.01461 0.01461 2.10920 A17 2.09411 0.00581 0.00000 0.01472 0.01472 2.10883 A18 2.09448 -0.01158 0.00000 -0.02933 -0.02933 2.06515 D1 -0.00091 0.00001 0.00000 0.00008 0.00008 -0.00083 D2 3.14078 0.00001 0.00000 0.00007 0.00007 3.14085 D3 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D4 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 D5 0.00072 -0.00001 0.00000 -0.00009 -0.00009 0.00062 D6 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D7 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D8 -0.00099 0.00001 0.00000 0.00011 0.00011 -0.00088 D9 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00021 D10 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D11 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D12 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 D13 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D14 -3.14083 -0.00002 0.00000 -0.00010 -0.00010 -3.14093 D15 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D16 0.00023 -0.00001 0.00000 -0.00005 -0.00005 0.00018 D17 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D18 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D19 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D20 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D21 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D22 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D23 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D24 -0.00066 0.00001 0.00000 0.00010 0.00010 -0.00056 Item Value Threshold Converged? Maximum Force 0.062200 0.000450 NO RMS Force 0.023179 0.000300 NO Maximum Displacement 0.171008 0.001800 NO RMS Displacement 0.048535 0.001200 NO Predicted change in Energy=-3.520554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.369026 -2.160815 0.000497 2 1 0 1.146362 -2.040379 0.001267 3 1 0 2.508878 0.077909 0.000658 4 1 0 1.146878 2.196164 -0.001278 5 1 0 -1.369061 2.316835 -0.002670 6 1 0 -2.522327 0.078156 -0.000909 7 7 0 0.626426 -1.139262 0.000058 8 7 0 0.626415 1.295349 -0.001186 9 7 0 -1.481994 0.077979 -0.000707 10 5 0 -0.791290 -1.160019 0.000024 11 5 0 1.353266 0.077802 0.000002 12 5 0 -0.791070 1.316104 -0.001667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518269 0.000000 3 H 4.477726 2.518649 0.000000 4 H 5.031207 4.236543 2.518343 0.000000 5 H 4.477652 5.031171 4.477858 2.518832 0.000000 6 H 2.518551 4.236445 5.031205 4.236629 2.518275 7 N 2.241741 1.040358 2.241680 3.375787 3.990813 8 N 3.990847 3.376008 2.241837 1.040360 2.241732 9 N 2.241643 3.375751 3.990872 3.376044 2.241703 10 B 1.155583 2.128269 3.524709 3.875624 3.524534 11 B 3.524526 2.128262 1.155612 2.128393 3.524819 12 B 3.524629 3.875516 3.524597 2.128414 1.155655 6 7 8 9 10 6 H 0.000000 7 N 3.375908 0.000000 8 N 3.375816 2.434611 0.000000 9 N 1.040333 2.434566 2.434621 0.000000 10 B 2.128278 1.417869 2.835264 1.417643 0.000000 11 B 3.875594 1.417582 1.418004 2.835260 2.476151 12 B 2.128325 2.835158 1.417636 1.417861 2.476123 11 12 11 B 0.000000 12 B 2.476201 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 -1.729216 -1.921724 0.000021 2 1 0 0.756383 -2.326044 0.000224 3 1 0 2.528928 -0.536720 0.000559 4 1 0 1.636292 1.818115 0.000260 5 1 0 -0.799800 2.458407 -0.000418 6 1 0 -2.392641 0.507878 0.000272 7 7 0 0.434823 -1.336628 -0.000303 8 7 0 0.940177 1.044957 -0.000064 9 7 0 -1.375004 0.291757 0.000210 10 5 0 -0.956323 -1.062650 0.000011 11 5 0 1.398464 -0.296948 0.000197 12 5 0 -0.442124 1.359495 -0.000171 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537093 5.3535928 2.6768256 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 199.1090128535 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: "\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\Benzene\Borazine\EKJ_benzene_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956493 -0.000001 -0.000002 0.291756 Ang= -33.93 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.678838502 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.010553655 -0.018283178 0.000013816 2 1 -0.012733481 0.022101427 -0.000045599 3 1 0.021092998 -0.000004218 0.000017739 4 1 -0.012784426 -0.022079042 -0.000007751 5 1 -0.010530194 0.018253376 -0.000016755 6 1 0.025491989 -0.000010501 0.000002591 7 7 0.013381370 -0.023457288 0.000070706 8 7 0.013655350 0.023202385 0.000009998 9 7 -0.026951529 0.000089810 -0.000022676 10 5 0.000796425 0.001242208 -0.000009258 11 5 -0.001494925 0.000201031 -0.000030813 12 5 0.000630077 -0.001256009 0.000018001 ------------------------------------------------------------------- Cartesian Forces: Max 0.026951529 RMS 0.012329928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025513232 RMS 0.008765535 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 0.32677 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34807 0.42220 Eigenvalues --- 0.42237 0.46440 0.46461 0.46467 0.46940 RFO step: Lambda=-1.64475366D-04 EMin= 2.28422162D-02 Quartic linear search produced a step of 0.59613. Iteration 1 RMS(Cart)= 0.02875068 RMS(Int)= 0.00007147 Iteration 2 RMS(Cart)= 0.00007752 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18374 0.02111 0.06305 -0.00521 0.05785 2.24158 R2 1.96599 -0.02551 -0.06680 -0.00936 -0.07616 1.88983 R3 2.18379 0.02109 0.06301 -0.00520 0.05781 2.24160 R4 1.96600 -0.02551 -0.06682 -0.00936 -0.07618 1.88981 R5 2.18387 0.02107 0.06297 -0.00520 0.05777 2.24164 R6 1.96594 -0.02549 -0.06677 -0.00932 -0.07609 1.88985 R7 2.67938 0.01058 0.02558 -0.00412 0.02146 2.70084 R8 2.67884 0.01071 0.02576 -0.00403 0.02174 2.70058 R9 2.67964 0.01048 0.02543 -0.00422 0.02121 2.70085 R10 2.67894 0.01069 0.02570 -0.00400 0.02170 2.70064 R11 2.67896 0.01068 0.02570 -0.00402 0.02168 2.70063 R12 2.67937 0.01059 0.02560 -0.00414 0.02146 2.70083 A1 2.07948 -0.00225 -0.00869 -0.00039 -0.00908 2.07040 A2 2.07990 -0.00228 -0.00875 -0.00061 -0.00936 2.07054 A3 2.12380 0.00454 0.01744 0.00100 0.01844 2.14224 A4 2.07948 -0.00226 -0.00869 -0.00040 -0.00909 2.07040 A5 2.08007 -0.00231 -0.00880 -0.00067 -0.00947 2.07060 A6 2.12363 0.00456 0.01749 0.00107 0.01856 2.14219 A7 2.07987 -0.00228 -0.00874 -0.00057 -0.00931 2.07056 A8 2.07962 -0.00227 -0.00872 -0.00047 -0.00919 2.07043 A9 2.12369 0.00454 0.01747 0.00104 0.01850 2.14220 A10 2.10898 0.00227 0.00872 0.00052 0.00924 2.11822 A11 2.10915 0.00228 0.00875 0.00050 0.00925 2.11840 A12 2.06506 -0.00455 -0.01747 -0.00102 -0.01849 2.04657 A13 2.10925 0.00226 0.00872 0.00045 0.00917 2.11842 A14 2.10890 0.00227 0.00872 0.00057 0.00929 2.11819 A15 2.06503 -0.00454 -0.01744 -0.00102 -0.01846 2.04657 A16 2.10920 0.00227 0.00871 0.00050 0.00920 2.11840 A17 2.10883 0.00229 0.00877 0.00058 0.00935 2.11818 A18 2.06515 -0.00456 -0.01748 -0.00107 -0.01855 2.04660 D1 -0.00083 0.00001 0.00005 0.00035 0.00040 -0.00043 D2 3.14085 0.00001 0.00004 0.00032 0.00036 3.14121 D3 -3.14116 0.00000 -0.00003 -0.00020 -0.00023 -3.14139 D4 0.00051 -0.00001 -0.00003 -0.00023 -0.00027 0.00024 D5 0.00062 -0.00001 -0.00005 -0.00034 -0.00039 0.00023 D6 -3.14121 0.00000 -0.00001 -0.00013 -0.00014 -3.14136 D7 3.14096 0.00000 0.00002 0.00022 0.00024 3.14120 D8 -0.00088 0.00001 0.00007 0.00042 0.00049 -0.00039 D9 -0.00021 0.00001 0.00004 0.00018 0.00022 0.00002 D10 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D11 -3.14131 0.00000 0.00001 -0.00002 -0.00002 -3.14133 D12 0.00053 -0.00001 -0.00004 -0.00023 -0.00026 0.00026 D13 0.00052 0.00000 -0.00001 -0.00016 -0.00017 0.00035 D14 -3.14093 -0.00001 -0.00006 -0.00035 -0.00040 -3.14134 D15 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D16 0.00018 -0.00001 -0.00003 -0.00014 -0.00017 0.00001 D17 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D18 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D19 -3.14128 0.00000 -0.00003 -0.00019 -0.00022 -3.14150 D20 0.00023 0.00000 -0.00002 -0.00015 -0.00018 0.00005 D21 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 D22 3.14144 0.00001 0.00003 0.00015 0.00019 -3.14156 D23 3.14117 0.00000 0.00001 0.00015 0.00016 3.14133 D24 -0.00056 0.00001 0.00006 0.00033 0.00039 -0.00017 Item Value Threshold Converged? Maximum Force 0.025513 0.000450 NO RMS Force 0.008766 0.000300 NO Maximum Displacement 0.093417 0.001800 NO RMS Displacement 0.028778 0.001200 NO Predicted change in Energy=-5.947097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.393771 -2.203681 0.000550 2 1 0 1.128016 -2.008409 0.001242 3 1 0 2.558312 0.077924 0.000549 4 1 0 1.128344 2.164208 -0.001383 5 1 0 -1.393689 2.359720 -0.002538 6 1 0 -2.485486 0.078152 -0.001137 7 7 0 0.628097 -1.142274 0.000285 8 7 0 0.628186 1.298221 -0.001123 9 7 0 -1.485420 0.078030 -0.000828 10 5 0 -0.800718 -1.176382 0.000061 11 5 0 1.372107 0.077863 -0.000047 12 5 0 -0.800522 1.332452 -0.001543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529336 0.000000 3 H 4.563407 2.529531 0.000000 4 H 5.043761 4.172618 2.529307 0.000000 5 H 4.563402 5.043764 4.563432 2.529600 0.000000 6 H 2.529547 4.172665 5.043798 4.172697 2.529343 7 N 2.283537 1.000054 2.283552 3.344110 4.043710 8 N 4.043716 3.344194 2.283531 1.000046 2.283585 9 N 2.283551 3.344141 4.043732 3.344235 2.283534 10 B 1.186194 2.100544 3.585577 3.857567 3.585476 11 B 3.585461 2.100503 1.186205 2.100538 3.585597 12 B 3.585552 3.857540 3.585472 2.100557 1.186224 6 7 8 9 10 6 H 0.000000 7 N 3.344225 0.000000 8 N 3.344177 2.440495 0.000000 9 N 1.000066 2.440512 2.440533 0.000000 10 B 2.100547 1.429223 2.857522 1.429114 0.000000 11 B 3.857593 1.429085 1.429228 2.857527 2.508845 12 B 2.100565 2.857485 1.429118 1.429217 2.508834 11 12 11 B 0.000000 12 B 2.508846 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 -1.650416 -2.053694 0.000028 2 1 0 0.871609 -2.245865 0.000131 3 1 0 2.603770 -0.402459 0.000331 4 1 0 1.509217 1.877749 0.000098 5 1 0 -0.953367 2.456158 -0.000224 6 1 0 -2.380818 0.368107 0.000067 7 7 0 0.509841 -1.313539 -0.000147 8 7 0 0.882665 1.098311 -0.000039 9 7 0 -1.392504 0.215246 0.000093 10 5 0 -0.907421 -1.129023 0.000010 11 5 0 1.431473 -0.221349 0.000069 12 5 0 -0.524053 1.350347 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854981 5.2853745 2.6427182 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 198.1670565489 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: "\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\Benzene\Borazine\EKJ_benzene_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 0.000000 -0.000001 -0.027874 Ang= -3.19 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684238375 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.002171078 -0.003751140 0.000003668 2 1 0.004415606 -0.007643167 -0.000000673 3 1 0.004329225 -0.000006908 -0.000000053 4 1 0.004411125 0.007653886 -0.000006567 5 1 -0.002154024 0.003745017 0.000002109 6 1 -0.008815201 -0.000002996 -0.000001396 7 7 -0.004136731 0.007063937 0.000013712 8 7 -0.004067333 -0.007141186 0.000011094 9 7 0.008185460 0.000034921 -0.000003937 10 5 0.001322476 0.002196350 -0.000006597 11 5 -0.002554228 0.000065476 -0.000005518 12 5 0.001234703 -0.002214188 -0.000005843 ------------------------------------------------------------------- Cartesian Forces: Max 0.008815201 RMS 0.003767325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008834022 RMS 0.002354350 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.40D-03 DEPred=-5.95D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4734D-01 Trust test= 9.08D-01 RLast= 1.82D-01 DXMaxT set to 5.47D-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 0.29903 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42292 Eigenvalues --- 0.43425 0.46103 0.46441 0.46462 0.46468 RFO step: Lambda=-6.81737901D-04 EMin= 2.28421962D-02 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.00722348 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24158 0.00433 -0.00460 0.01991 0.01531 2.25689 R2 1.88983 0.00883 0.00606 0.01408 0.02014 1.90997 R3 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R4 1.88981 0.00883 0.00606 0.01410 0.02016 1.90997 R5 2.24164 0.00432 -0.00460 0.01987 0.01528 2.25692 R6 1.88985 0.00882 0.00605 0.01405 0.02011 1.90996 R7 2.70084 0.00119 -0.00171 0.00530 0.00359 2.70443 R8 2.70058 0.00124 -0.00173 0.00544 0.00372 2.70429 R9 2.70085 0.00118 -0.00169 0.00526 0.00358 2.70443 R10 2.70064 0.00123 -0.00173 0.00541 0.00368 2.70432 R11 2.70063 0.00123 -0.00172 0.00542 0.00370 2.70433 R12 2.70083 0.00119 -0.00171 0.00532 0.00361 2.70444 A1 2.07040 -0.00013 0.00072 -0.00184 -0.00112 2.06928 A2 2.07054 -0.00014 0.00074 -0.00191 -0.00116 2.06938 A3 2.14224 0.00027 -0.00147 0.00375 0.00228 2.14452 A4 2.07040 -0.00013 0.00072 -0.00184 -0.00112 2.06928 A5 2.07060 -0.00015 0.00075 -0.00197 -0.00122 2.06938 A6 2.14219 0.00028 -0.00148 0.00381 0.00233 2.14453 A7 2.07056 -0.00014 0.00074 -0.00192 -0.00118 2.06938 A8 2.07043 -0.00013 0.00073 -0.00187 -0.00114 2.06930 A9 2.14220 0.00027 -0.00147 0.00379 0.00231 2.14451 A10 2.11822 0.00014 -0.00073 0.00192 0.00118 2.11940 A11 2.11840 0.00013 -0.00074 0.00185 0.00111 2.11951 A12 2.04657 -0.00027 0.00147 -0.00377 -0.00229 2.04427 A13 2.11842 0.00013 -0.00073 0.00183 0.00110 2.11952 A14 2.11819 0.00014 -0.00074 0.00194 0.00120 2.11939 A15 2.04657 -0.00027 0.00147 -0.00377 -0.00230 2.04427 A16 2.11840 0.00013 -0.00073 0.00184 0.00111 2.11951 A17 2.11818 0.00015 -0.00074 0.00197 0.00122 2.11941 A18 2.04660 -0.00028 0.00148 -0.00381 -0.00233 2.04427 D1 -0.00043 0.00001 -0.00003 0.00028 0.00025 -0.00018 D2 3.14121 0.00000 -0.00003 0.00024 0.00021 3.14142 D3 -3.14139 0.00000 0.00002 -0.00011 -0.00009 -3.14148 D4 0.00024 0.00000 0.00002 -0.00015 -0.00012 0.00012 D5 0.00023 0.00000 0.00003 -0.00018 -0.00015 0.00008 D6 -3.14136 0.00000 0.00001 -0.00014 -0.00013 -3.14149 D7 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D8 -0.00039 0.00000 -0.00004 0.00024 0.00020 -0.00019 D9 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00004 D10 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D11 -3.14133 0.00000 0.00000 -0.00011 -0.00011 -3.14144 D12 0.00026 0.00000 0.00002 -0.00015 -0.00013 0.00013 D13 0.00035 0.00000 0.00001 -0.00021 -0.00020 0.00015 D14 -3.14134 0.00000 0.00003 -0.00018 -0.00015 -3.14148 D15 -3.14150 0.00000 -0.00001 -0.00006 -0.00006 -3.14156 D16 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 D17 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D18 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D19 -3.14150 0.00000 0.00002 -0.00009 -0.00007 -3.14157 D20 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 D21 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D22 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14156 D23 3.14133 0.00000 -0.00001 0.00016 0.00015 3.14148 D24 -0.00017 0.00000 -0.00003 0.00013 0.00010 -0.00007 Item Value Threshold Converged? Maximum Force 0.008834 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.021819 0.001800 NO RMS Displacement 0.007223 0.001200 NO Predicted change in Energy=-3.834977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.399272 -2.213170 0.000569 2 1 0 1.133816 -2.018432 0.001241 3 1 0 2.569269 0.077904 0.000474 4 1 0 1.134087 2.174241 -0.001430 5 1 0 -1.399130 2.369241 -0.002455 6 1 0 -2.497032 0.078135 -0.001224 7 7 0 0.628547 -1.143080 0.000406 8 7 0 0.628637 1.298991 -0.001088 9 7 0 -1.486327 0.078041 -0.000897 10 5 0 -0.802130 -1.178874 0.000070 11 5 0 1.374968 0.077887 -0.000037 12 5 0 -0.801978 1.334939 -0.001539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540562 0.000000 3 H 4.582394 2.540699 0.000000 4 H 5.066289 4.192674 2.540548 0.000000 5 H 4.582412 5.066310 4.582404 2.540711 0.000000 6 H 2.540700 4.192690 5.066302 4.192695 2.540583 7 N 2.292845 1.010712 2.292860 3.355621 4.055599 8 N 4.055575 3.355668 2.292839 1.010713 2.292875 9 N 2.292865 3.355645 4.055597 3.355685 2.292859 10 B 1.194297 2.110153 3.598031 3.871992 3.597990 11 B 3.597965 2.110145 1.194301 2.110148 3.598045 12 B 3.598032 3.872002 3.597979 2.110160 1.194308 6 7 8 9 10 6 H 0.000000 7 N 3.355683 0.000000 8 N 3.355637 2.442072 0.000000 9 N 1.010705 2.442096 2.442088 0.000000 10 B 2.110158 1.431125 2.861278 1.431071 0.000000 11 B 3.872000 1.431051 1.431121 2.861295 2.513803 12 B 2.110157 2.861291 1.431067 1.431127 2.513813 11 12 11 B 0.000000 12 B 2.513817 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 -0.380615 -2.618122 0.000031 2 1 0 1.900366 -1.499382 0.000056 3 1 0 2.457674 0.979440 0.000178 4 1 0 0.348338 2.395450 0.000038 5 1 0 -2.077059 1.638705 -0.000093 6 1 0 -2.248691 -0.896073 0.000022 7 7 0 1.106916 -0.873304 -0.000071 8 7 0 0.202856 1.395262 -0.000020 9 7 0 -1.309774 -0.521960 0.000042 10 5 0 -0.208842 -1.436242 0.000005 11 5 0 1.348248 0.537251 0.000031 12 5 0 -1.139406 0.898990 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654742 5.2654121 2.6327216 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 197.6843520567 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: "\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\Benzene\Borazine\EKJ_benzene_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964752 0.000000 0.000000 -0.263161 Ang= -30.52 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684594139 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000188811 -0.000320918 0.000000366 2 1 -0.000444385 0.000775574 -0.000004438 3 1 0.000370789 -0.000004012 -0.000001884 4 1 -0.000451875 -0.000773311 -0.000001137 5 1 -0.000180709 0.000319849 0.000002112 6 1 0.000888792 -0.000002550 0.000001429 7 7 0.000198698 -0.000413312 0.000009983 8 7 0.000249002 0.000395161 0.000003662 9 7 -0.000446761 0.000015660 -0.000003487 10 5 0.000381245 0.000618327 -0.000002258 11 5 -0.000709838 0.000028467 -0.000000740 12 5 0.000333853 -0.000638936 -0.000003607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888792 RMS 0.000372036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895645 RMS 0.000262890 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.56D-04 DEPred=-3.83D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.2051D-01 1.3571D-01 Trust test= 9.28D-01 RLast= 4.52D-02 DXMaxT set to 5.47D-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 --- 0.21587 0.22000 0.22000 0.27742 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46323 0.46442 0.46462 0.46468 0.49203 RFO step: Lambda=-5.49999878D-06 EMin= 2.28421663D-02 Quartic linear search produced a step of -0.05693. Iteration 1 RMS(Cart)= 0.00069458 RMS(Int)= 0.00000003 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 2.25689 0.00037 -0.00087 0.00207 0.00120 2.25810 R2 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R3 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R4 1.90997 -0.00090 -0.00115 -0.00067 -0.00182 1.90815 R5 2.25692 0.00037 -0.00087 0.00206 0.00119 2.25810 R6 1.90996 -0.00089 -0.00114 -0.00066 -0.00180 1.90815 R7 2.70443 -0.00041 -0.00020 -0.00062 -0.00083 2.70360 R8 2.70429 -0.00037 -0.00021 -0.00053 -0.00075 2.70355 R9 2.70443 -0.00040 -0.00020 -0.00061 -0.00081 2.70362 R10 2.70432 -0.00038 -0.00021 -0.00056 -0.00077 2.70356 R11 2.70433 -0.00039 -0.00021 -0.00058 -0.00079 2.70354 R12 2.70444 -0.00041 -0.00021 -0.00062 -0.00083 2.70361 A1 2.06928 -0.00001 0.00006 -0.00011 -0.00004 2.06924 A2 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A3 2.14452 0.00003 -0.00013 0.00024 0.00011 2.14464 A4 2.06928 -0.00001 0.00006 -0.00009 -0.00002 2.06926 A5 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A6 2.14453 0.00003 -0.00013 0.00022 0.00009 2.14462 A7 2.06938 -0.00002 0.00007 -0.00013 -0.00006 2.06932 A8 2.06930 -0.00002 0.00006 -0.00011 -0.00004 2.06925 A9 2.14451 0.00003 -0.00013 0.00024 0.00011 2.14462 A10 2.11940 0.00002 -0.00007 0.00015 0.00008 2.11948 A11 2.11951 0.00001 -0.00006 0.00009 0.00003 2.11954 A12 2.04427 -0.00003 0.00013 -0.00024 -0.00011 2.04417 A13 2.11952 0.00001 -0.00006 0.00008 0.00002 2.11954 A14 2.11939 0.00002 -0.00007 0.00016 0.00009 2.11948 A15 2.04427 -0.00004 0.00013 -0.00024 -0.00011 2.04416 A16 2.11951 0.00001 -0.00006 0.00008 0.00002 2.11953 A17 2.11941 0.00002 -0.00007 0.00014 0.00008 2.11948 A18 2.04427 -0.00003 0.00013 -0.00022 -0.00009 2.04418 D1 -0.00018 0.00000 -0.00001 0.00010 0.00008 -0.00010 D2 3.14142 0.00000 -0.00001 0.00009 0.00008 3.14150 D3 -3.14148 0.00000 0.00001 -0.00004 -0.00004 -3.14152 D4 0.00012 0.00000 0.00001 -0.00005 -0.00004 0.00008 D5 0.00008 0.00000 0.00001 -0.00004 -0.00003 0.00005 D6 -3.14149 0.00000 0.00001 -0.00007 -0.00006 -3.14155 D7 3.14138 0.00000 -0.00001 0.00010 0.00009 3.14148 D8 -0.00019 0.00000 -0.00001 0.00008 0.00006 -0.00012 D9 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D10 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D11 -3.14144 0.00000 0.00001 -0.00008 -0.00008 -3.14152 D12 0.00013 0.00000 0.00001 -0.00005 -0.00005 0.00008 D13 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00007 D14 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D15 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D18 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D19 -3.14157 0.00000 0.00000 -0.00001 0.00000 -3.14158 D20 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D21 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D22 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D23 3.14148 0.00000 -0.00001 0.00007 0.00006 3.14154 D24 -0.00007 0.00000 -0.00001 0.00002 0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002680 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.019625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.399415 -2.213376 0.000565 2 1 0 1.133105 -2.017196 0.001237 3 1 0 2.569527 0.077879 0.000432 4 1 0 1.133357 2.173036 -0.001438 5 1 0 -1.399237 2.369449 -0.002428 6 1 0 -2.495614 0.078120 -0.001245 7 7 0 0.628306 -1.142683 0.000455 8 7 0 0.628418 1.298604 -0.001072 9 7 0 -1.485862 0.078039 -0.000921 10 5 0 -0.801930 -1.178545 0.000075 11 5 0 1.374592 0.077906 -0.000022 12 5 0 -0.801792 1.334591 -0.001548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065131 4.190233 2.540131 0.000000 5 H 4.582826 5.065119 4.582836 2.540199 0.000000 6 H 2.540199 4.190222 5.065141 4.190239 2.540124 7 N 2.293042 1.009751 2.293057 3.353963 4.055368 8 N 4.055380 3.353989 2.293049 1.009750 2.293054 9 N 2.293046 3.353954 4.055389 3.354001 2.293047 10 B 1.194933 2.108957 3.597961 3.870198 3.597922 11 B 3.597929 2.108974 1.194935 2.108973 3.597959 12 B 3.597948 3.870183 3.597932 2.108979 1.194936 6 7 8 9 10 6 H 0.000000 7 N 3.353989 0.000000 8 N 3.353976 2.441287 0.000000 9 N 1.009752 2.441285 2.441302 0.000000 10 B 2.108975 1.430686 2.860447 1.430653 0.000000 11 B 3.870207 1.430657 1.430693 2.860455 2.513149 12 B 2.108970 2.860432 1.430662 1.430690 2.513136 11 12 11 B 0.000000 12 B 2.513147 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 -2.130051 -1.569601 0.000021 2 1 0 0.269024 -2.404219 0.000022 3 1 0 2.424347 -1.059885 0.000102 4 1 0 1.947605 1.435107 0.000021 5 1 0 -0.294289 2.629479 -0.000047 6 1 0 -2.216643 0.969121 0.000019 7 7 0 0.156764 -1.400727 -0.000044 8 7 0 1.134695 0.836130 -0.000012 9 7 0 -1.291460 0.564602 0.000026 10 5 0 -1.168097 -0.860722 0.000004 11 5 0 1.329463 -0.581243 0.000024 12 5 0 -0.161363 1.441959 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684372 5.2683767 2.6342035 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 197.7427402317 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: "\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\Benzene\Borazine\EKJ_benzene_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922733 0.000000 0.000000 0.385439 Ang= 45.34 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684599613 A.U. after 6 cycles NFock= 6 Conv=0.93D-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 -0.000043887 -0.000073040 0.000000108 2 1 -0.000015380 0.000030290 -0.000001884 3 1 0.000083854 -0.000002136 -0.000000532 4 1 -0.000019079 -0.000027888 -0.000000755 5 1 -0.000040626 0.000072942 0.000000431 6 1 0.000035451 -0.000002926 0.000000564 7 7 -0.000000299 -0.000025578 0.000005966 8 7 0.000015177 0.000000914 0.000002071 9 7 -0.000015466 0.000021744 -0.000002453 10 5 0.000106491 0.000168797 -0.000001304 11 5 -0.000199591 0.000016524 -0.000002317 12 5 0.000093354 -0.000179644 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199591 RMS 0.000063991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085198 RMS 0.000032868 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= -5.47D-06 DEPred=-4.02D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 9.2051D-01 1.2759D-02 Trust test= 1.36D+00 RLast= 4.25D-03 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02288 0.02289 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21788 0.22000 0.22001 0.25900 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42272 0.42291 Eigenvalues --- 0.43417 0.46442 0.46464 0.46468 0.49724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03209044D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10900 -0.10900 Iteration 1 RMS(Cart)= 0.00007716 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 2.25810 0.00009 0.00013 0.00020 0.00033 2.25843 R2 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R3 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R4 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R5 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R6 1.90815 -0.00004 -0.00020 0.00009 -0.00010 1.90805 R7 2.70360 -0.00007 -0.00009 -0.00008 -0.00017 2.70344 R8 2.70355 -0.00006 -0.00008 -0.00006 -0.00014 2.70341 R9 2.70362 -0.00008 -0.00009 -0.00009 -0.00018 2.70343 R10 2.70356 -0.00007 -0.00008 -0.00008 -0.00016 2.70340 R11 2.70354 -0.00006 -0.00009 -0.00006 -0.00014 2.70340 R12 2.70361 -0.00008 -0.00009 -0.00010 -0.00019 2.70342 A1 2.06924 0.00002 0.00000 0.00009 0.00008 2.06932 A2 2.06931 0.00001 -0.00001 0.00006 0.00005 2.06936 A3 2.14464 -0.00003 0.00001 -0.00014 -0.00013 2.14451 A4 2.06926 0.00001 0.00000 0.00008 0.00007 2.06933 A5 2.06931 0.00001 -0.00001 0.00004 0.00003 2.06934 A6 2.14462 -0.00002 0.00001 -0.00011 -0.00010 2.14452 A7 2.06932 0.00001 -0.00001 0.00004 0.00003 2.06935 A8 2.06925 0.00002 0.00000 0.00009 0.00008 2.06933 A9 2.14462 -0.00002 0.00001 -0.00012 -0.00011 2.14450 A10 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A11 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11947 A12 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A13 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11948 A14 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11944 A15 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04427 A16 2.11953 -0.00001 0.00000 -0.00006 -0.00006 2.11947 A17 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A18 2.04418 0.00002 -0.00001 0.00012 0.00011 2.04428 D1 -0.00010 0.00000 0.00001 0.00004 0.00005 -0.00004 D2 3.14150 0.00000 0.00001 0.00004 0.00005 3.14155 D3 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D4 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D5 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D6 -3.14155 0.00000 -0.00001 -0.00002 -0.00002 -3.14157 D7 3.14148 0.00000 0.00001 0.00005 0.00006 3.14153 D8 -0.00012 0.00000 0.00001 0.00006 0.00007 -0.00006 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14155 D12 0.00008 0.00000 -0.00001 -0.00004 -0.00004 0.00004 D13 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00004 D14 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D15 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 D18 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D19 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D24 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-9.317221D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,7) 1.0098 -DE/DX = 0.0 ! ! R3 R(3,11) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,8) 1.0098 -DE/DX = 0.0 ! ! R5 R(5,12) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,9) 1.0098 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(2,7,10) 118.5586 -DE/DX = 0.0 ! ! A2 A(2,7,11) 118.5628 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8786 -DE/DX = 0.0 ! ! A4 A(4,8,11) 118.5596 -DE/DX = 0.0 ! ! A5 A(4,8,12) 118.5628 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8775 -DE/DX = 0.0 ! ! A7 A(6,9,10) 118.5631 -DE/DX = 0.0 ! ! A8 A(6,9,12) 118.5594 -DE/DX = 0.0 ! ! A9 A(10,9,12) 122.8775 -DE/DX = 0.0 ! ! A10 A(1,10,7) 121.4374 -DE/DX = 0.0 ! ! A11 A(1,10,9) 121.4404 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.1222 -DE/DX = 0.0 ! ! A13 A(3,11,7) 121.441 -DE/DX = 0.0 ! ! A14 A(3,11,8) 121.4374 -DE/DX = 0.0 ! ! A15 A(7,11,8) 117.1216 -DE/DX = 0.0 ! ! A16 A(5,12,8) 121.4401 -DE/DX = 0.0 ! ! A17 A(5,12,9) 121.4373 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1226 -DE/DX = 0.0 ! ! D1 D(2,7,10,1) -0.0055 -DE/DX = 0.0 ! ! D2 D(2,7,10,9) 179.9947 -DE/DX = 0.0 ! ! D3 D(11,7,10,1) -179.9957 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0045 -DE/DX = 0.0 ! ! D5 D(2,7,11,3) 0.003 -DE/DX = 0.0 ! ! D6 D(2,7,11,8) -179.9973 -DE/DX = 0.0 ! ! D7 D(10,7,11,3) 179.9933 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) -0.007 -DE/DX = 0.0 ! ! D9 D(4,8,11,3) 0.0006 -DE/DX = 0.0 ! ! D10 D(4,8,11,7) -179.9991 -DE/DX = 0.0 ! ! D11 D(12,8,11,3) -179.9957 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.0046 -DE/DX = 0.0 ! ! D13 D(4,8,12,5) 0.0038 -DE/DX = 0.0 ! ! D14 D(4,8,12,9) -179.9961 -DE/DX = 0.0 ! ! D15 D(11,8,12,5) -179.9999 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0002 -DE/DX = 0.0 ! ! D17 D(6,9,10,1) -0.0024 -DE/DX = 0.0 ! ! D18 D(6,9,10,7) 179.9974 -DE/DX = 0.0 ! ! D19 D(12,9,10,1) -179.999 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) 0.0008 -DE/DX = 0.0 ! ! D21 D(6,9,12,5) 0.0005 -DE/DX = 0.0 ! ! D22 D(6,9,12,8) -179.9997 -DE/DX = 0.0 ! ! D23 D(10,9,12,5) 179.9971 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) -0.003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.399415 -2.213376 0.000565 2 1 0 1.133105 -2.017196 0.001237 3 1 0 2.569527 0.077879 0.000432 4 1 0 1.133357 2.173036 -0.001438 5 1 0 -1.399237 2.369449 -0.002428 6 1 0 -2.495614 0.078120 -0.001245 7 7 0 0.628306 -1.142683 0.000455 8 7 0 0.628418 1.298604 -0.001072 9 7 0 -1.485862 0.078039 -0.000921 10 5 0 -0.801930 -1.178545 0.000075 11 5 0 1.374592 0.077906 -0.000022 12 5 0 -0.801792 1.334591 -0.001548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065131 4.190233 2.540131 0.000000 5 H 4.582826 5.065119 4.582836 2.540199 0.000000 6 H 2.540199 4.190222 5.065141 4.190239 2.540124 7 N 2.293042 1.009751 2.293057 3.353963 4.055368 8 N 4.055380 3.353989 2.293049 1.009750 2.293054 9 N 2.293046 3.353954 4.055389 3.354001 2.293047 10 B 1.194933 2.108957 3.597961 3.870198 3.597922 11 B 3.597929 2.108974 1.194935 2.108973 3.597959 12 B 3.597948 3.870183 3.597932 2.108979 1.194936 6 7 8 9 10 6 H 0.000000 7 N 3.353989 0.000000 8 N 3.353976 2.441287 0.000000 9 N 1.009752 2.441285 2.441302 0.000000 10 B 2.108975 1.430686 2.860447 1.430653 0.000000 11 B 3.870207 1.430657 1.430693 2.860455 2.513149 12 B 2.108970 2.860432 1.430662 1.430690 2.513136 11 12 11 B 0.000000 12 B 2.513147 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 -2.130051 -1.569601 0.000021 2 1 0 0.269024 -2.404219 0.000022 3 1 0 2.424347 -1.059885 0.000102 4 1 0 1.947605 1.435107 0.000021 5 1 0 -0.294289 2.629479 -0.000047 6 1 0 -2.216643 0.969121 0.000019 7 7 0 0.156764 -1.400727 -0.000044 8 7 0 1.134695 0.836130 -0.000012 9 7 0 -1.291460 0.564602 0.000026 10 5 0 -1.168097 -0.860722 0.000004 11 5 0 1.329463 -0.581243 0.000024 12 5 0 -0.161363 1.441959 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684372 5.2683767 2.6342035 ********************************************************************** 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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28695 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779577 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779579 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455295 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779580 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455295 7 N -0.037327 0.356186 -0.037322 0.002242 -0.000062 0.002242 8 N -0.000062 0.002242 -0.037327 0.356184 -0.037325 0.002242 9 N -0.037324 0.002242 -0.000062 0.002242 -0.037327 0.356185 10 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030043 11 B 0.002907 -0.030044 0.383124 -0.030042 0.002907 0.000832 12 B 0.002907 0.000832 0.002907 -0.030041 0.383123 -0.030042 7 8 9 10 11 12 1 H -0.037327 -0.000062 -0.037324 0.383124 0.002907 0.002907 2 H 0.356186 0.002242 0.002242 -0.030042 -0.030044 0.000832 3 H -0.037322 -0.037327 -0.000062 0.002907 0.383124 0.002907 4 H 0.002242 0.356184 0.002242 0.000832 -0.030042 -0.030041 5 H -0.000062 -0.037325 -0.037327 0.002907 0.002907 0.383123 6 H 0.002242 0.002242 0.356185 -0.030043 0.000832 -0.030042 7 N 6.335044 -0.026643 -0.026638 0.460164 0.460195 -0.017039 8 N -0.026643 6.335081 -0.026638 -0.017038 0.460161 0.460181 9 N -0.026638 -0.026638 6.335052 0.460189 -0.017040 0.460169 10 B 0.460164 -0.017038 0.460189 3.477655 -0.009022 -0.009023 11 B 0.460195 0.460161 -0.017040 -0.009022 3.477669 -0.009028 12 B -0.017039 0.460181 0.460169 -0.009023 -0.009028 3.477655 Mulliken charges: 1 1 H -0.086723 2 H 0.250385 3 H -0.086727 4 H 0.250384 5 H -0.086725 6 H 0.250386 7 N -0.471042 8 N -0.471059 9 N -0.471051 10 B 0.307390 11 B 0.307381 12 B 0.307400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220657 8 N -0.220675 9 N -0.220665 10 B 0.220667 11 B 0.220654 12 B 0.220675 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7223 YYY= -13.5950 ZZZ= 0.0000 XYY= 4.7220 XXY= 13.5950 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8723 YYYY= -303.8706 ZZZZ= -36.6061 XXXY= 0.0001 XXXZ= -0.0006 YYYX= 0.0005 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2905 XXZZ= -61.7562 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977427402317D+02 E-N=-9.594876712863D+02 KE= 2.403795276113D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|EJ410|20- Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||Borazine||0,1|H,-1.3994154622,-2.2133761099,0.0005646817|H,1.1 331054229,-2.0171963698,0.0012371185|H,2.5695269451,0.0778790763,0.000 4318454|H,1.1333572139,2.1730356367,-0.001438431|H,-1.3992369284,2.369 4492347,-0.0024284808|H,-2.4956141234,0.0781203392,-0.001244589|N,0.62 83063752,-1.1426826362,0.0004545427|N,0.6284175985,1.298603517,-0.0010 721188|N,-1.485862252,0.078039489,-0.0009206848|B,-0.8019298906,-1.178 5449498,0.0000748286|B,1.3745922043,0.0779055027,-0.0000218043|B,-0.80 17917033,1.3345909901,-0.0015479082||Version=EM64W-G09RevD.01|State=1- A|HF=-242.6845996|RMSD=9.346e-009|RMSF=6.399e-005|Dipole=-0.0000099,-0 .0000107,0.0000487|Quadrupole=0.8868568,0.8868639,-1.7737206,0.0000295 ,0.0009341,-0.0017488|PG=C01 [X(B3H6N3)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 20:11:47 2014.