Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_OPT_631G.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.85634 1.08367 -0.12897 H 2.8858 3.24382 -0.12879 H -0.85648 5.40445 -0.13205 N -0.30636 4.45217 -0.1311 N -0.30658 2.03599 -0.12942 N 1.78612 3.24374 -0.12942 B -1.00396 3.24396 -0.13011 H -2.18396 3.24377 -0.12984 B 1.08847 4.45225 -0.13062 H 1.67808 5.47438 -0.13123 B 1.08858 2.03599 -0.12942 H 1.67879 1.0142 -0.12942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0996 estimate D2E/DX2 ! ! R2 R(2,6) 1.0997 estimate D2E/DX2 ! ! R3 R(3,4) 1.0998 estimate D2E/DX2 ! ! R4 R(4,7) 1.3951 estimate D2E/DX2 ! ! R5 R(4,9) 1.3948 estimate D2E/DX2 ! ! R6 R(5,7) 1.3948 estimate D2E/DX2 ! ! R7 R(5,11) 1.3952 estimate D2E/DX2 ! ! R8 R(6,9) 1.3954 estimate D2E/DX2 ! ! R9 R(6,11) 1.3947 estimate D2E/DX2 ! ! R10 R(7,8) 1.18 estimate D2E/DX2 ! ! R11 R(9,10) 1.18 estimate D2E/DX2 ! ! R12 R(11,12) 1.18 estimate D2E/DX2 ! ! A1 A(3,4,7) 119.984 estimate D2E/DX2 ! ! A2 A(3,4,9) 120.0113 estimate D2E/DX2 ! ! A3 A(7,4,9) 120.0047 estimate D2E/DX2 ! ! A4 A(1,5,7) 120.0043 estimate D2E/DX2 ! ! A5 A(1,5,11) 119.9972 estimate D2E/DX2 ! ! A6 A(7,5,11) 119.9985 estimate D2E/DX2 ! ! A7 A(2,6,9) 119.993 estimate D2E/DX2 ! ! A8 A(2,6,11) 120.0128 estimate D2E/DX2 ! ! A9 A(9,6,11) 119.9942 estimate D2E/DX2 ! ! A10 A(4,7,5) 120.0 estimate D2E/DX2 ! ! A11 A(4,7,8) 120.011 estimate D2E/DX2 ! ! A12 A(5,7,8) 119.989 estimate D2E/DX2 ! ! A13 A(4,9,6) 119.994 estimate D2E/DX2 ! ! A14 A(4,9,10) 119.9816 estimate D2E/DX2 ! ! A15 A(6,9,10) 120.0244 estimate D2E/DX2 ! ! A16 A(5,11,6) 120.0086 estimate D2E/DX2 ! ! A17 A(5,11,12) 120.0116 estimate D2E/DX2 ! ! A18 A(6,11,12) 119.9797 estimate D2E/DX2 ! ! D1 D(3,4,7,5) 179.975 estimate D2E/DX2 ! ! D2 D(3,4,7,8) -0.025 estimate D2E/DX2 ! ! D3 D(9,4,7,5) -0.0376 estimate D2E/DX2 ! ! D4 D(9,4,7,8) 179.9624 estimate D2E/DX2 ! ! D5 D(3,4,9,6) -179.9995 estimate D2E/DX2 ! ! D6 D(3,4,9,10) 0.0005 estimate D2E/DX2 ! ! D7 D(7,4,9,6) 0.0131 estimate D2E/DX2 ! ! D8 D(7,4,9,10) -179.9869 estimate D2E/DX2 ! ! D9 D(1,5,7,4) -179.9798 estimate D2E/DX2 ! ! D10 D(1,5,7,8) 0.0202 estimate D2E/DX2 ! ! D11 D(11,5,7,4) 0.0149 estimate D2E/DX2 ! ! D12 D(11,5,7,8) -179.9851 estimate D2E/DX2 ! ! D13 D(1,5,11,6) -179.9729 estimate D2E/DX2 ! ! D14 D(1,5,11,12) 0.0271 estimate D2E/DX2 ! ! D15 D(7,5,11,6) 0.0323 estimate D2E/DX2 ! ! D16 D(7,5,11,12) -179.9677 estimate D2E/DX2 ! ! D17 D(2,6,9,4) -179.9846 estimate D2E/DX2 ! ! D18 D(2,6,9,10) 0.0154 estimate D2E/DX2 ! ! D19 D(11,6,9,4) 0.0341 estimate D2E/DX2 ! ! D20 D(11,6,9,10) -179.9659 estimate D2E/DX2 ! ! D21 D(2,6,11,5) 179.9619 estimate D2E/DX2 ! ! D22 D(2,6,11,12) -0.0381 estimate D2E/DX2 ! ! D23 D(9,6,11,5) -0.0568 estimate D2E/DX2 ! ! D24 D(9,6,11,12) 179.9432 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.856337 1.083672 -0.128974 2 1 0 2.885801 3.243820 -0.128790 3 1 0 -0.856481 5.404452 -0.132055 4 7 0 -0.306359 4.452171 -0.131102 5 7 0 -0.306578 2.035989 -0.129424 6 7 0 1.786121 3.243740 -0.129424 7 5 0 -1.003960 3.243965 -0.130106 8 1 0 -2.183959 3.243770 -0.129840 9 5 0 1.088467 4.452249 -0.130623 10 1 0 1.678081 5.474381 -0.131232 11 5 0 1.088583 2.035989 -0.129424 12 1 0 1.678790 1.014198 -0.129424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.320860 0.000000 3 H 4.320781 4.321228 0.000000 4 N 3.413102 3.413209 1.099761 0.000000 5 N 1.099610 3.413229 3.413055 2.416183 0.000000 6 N 3.412986 1.099680 3.413506 2.416356 2.416205 7 B 2.165331 3.889760 2.165516 1.395138 1.394829 8 H 2.535470 5.069760 2.535892 2.232850 2.232330 9 B 3.889675 2.165806 2.165528 1.394825 2.790065 10 H 5.069675 2.536532 2.535526 2.232244 3.970065 11 B 2.165553 2.165375 3.889707 2.789946 1.395160 12 H 2.536078 2.535367 5.069707 3.969946 2.232877 6 7 8 9 10 6 N 0.000000 7 B 2.790080 0.000000 8 H 3.970080 1.180000 0.000000 9 B 1.395427 2.416236 3.488437 0.000000 10 H 2.233257 3.488280 4.459931 1.180000 0.000000 11 B 1.394712 2.416183 3.488304 2.416260 3.488560 12 H 2.232123 3.488410 4.460025 3.488362 4.460183 11 12 11 B 0.000000 12 H 1.180000 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 0.208159 2.485899 -0.000037 2 1 0 2.048967 -1.423225 -0.000685 3 1 0 -2.257179 -1.062517 0.000488 4 7 0 -1.262060 -0.594315 0.000218 5 7 0 0.116312 1.390132 -0.000031 6 7 0 1.145886 -0.795738 -0.000290 7 5 0 -1.145633 0.795956 -0.000215 8 1 0 -2.114612 1.469365 -0.000737 9 5 0 -0.116586 -1.390196 0.000043 10 1 0 -0.215534 -2.566040 0.000175 11 5 0 1.262105 0.594124 0.000273 12 1 0 2.329803 1.096540 0.001006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4669637 5.4665379 2.7333756 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 200.5041798186 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= 5.08D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.658611607 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0089 ********************************************************************** 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 -- -14.31932 -14.31931 -14.31929 -6.73370 -6.73364 Alpha occ. eigenvalues -- -6.73362 -0.89471 -0.83154 -0.83153 -0.54299 Alpha occ. eigenvalues -- -0.52395 -0.52392 -0.44053 -0.43383 -0.43382 Alpha occ. eigenvalues -- -0.37716 -0.37181 -0.31023 -0.31018 -0.28078 Alpha occ. eigenvalues -- -0.28075 Alpha virt. eigenvalues -- 0.03386 0.03392 0.05275 0.09555 0.09558 Alpha virt. eigenvalues -- 0.13688 0.17638 0.20799 0.20801 0.24790 Alpha virt. eigenvalues -- 0.28188 0.28190 0.29148 0.35805 0.35811 Alpha virt. eigenvalues -- 0.42638 0.45354 0.45357 0.47849 0.47852 Alpha virt. eigenvalues -- 0.49897 0.57839 0.57840 0.68245 0.71535 Alpha virt. eigenvalues -- 0.77126 0.77131 0.78837 0.78838 0.79442 Alpha virt. eigenvalues -- 0.79447 0.82499 0.89127 0.89270 0.89900 Alpha virt. eigenvalues -- 0.89903 1.01969 1.07139 1.07143 1.10137 Alpha virt. eigenvalues -- 1.10190 1.18733 1.23367 1.23371 1.28579 Alpha virt. eigenvalues -- 1.28580 1.29582 1.31031 1.31035 1.44250 Alpha virt. eigenvalues -- 1.44254 1.49131 1.69397 1.77023 1.77029 Alpha virt. eigenvalues -- 1.85238 1.85243 1.88073 1.88079 1.92355 Alpha virt. eigenvalues -- 1.92364 1.94626 1.98102 2.17838 2.17855 Alpha virt. eigenvalues -- 2.26649 2.26654 2.29051 2.30851 2.34182 Alpha virt. eigenvalues -- 2.34345 2.34346 2.39097 2.39104 2.45801 Alpha virt. eigenvalues -- 2.52227 2.52243 2.52469 2.52471 2.53890 Alpha virt. eigenvalues -- 2.68424 2.75493 2.75495 2.86011 2.86025 Alpha virt. eigenvalues -- 2.90718 3.10228 3.10707 3.10710 3.11004 Alpha virt. eigenvalues -- 3.38429 3.38429 3.60140 3.63730 3.63737 Alpha virt. eigenvalues -- 4.07483 4.18824 4.18826 4.26414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.465078 -0.000091 -0.000091 0.002058 0.342737 0.002055 2 H -0.000091 0.465074 -0.000091 0.002055 0.002057 0.342718 3 H -0.000091 -0.000091 0.465133 0.342701 0.002055 0.002057 4 N 0.002058 0.002055 0.342701 6.291222 -0.020826 -0.020857 5 N 0.342737 0.002057 0.002055 -0.020826 6.291200 -0.020845 6 N 0.002055 0.342718 0.002057 -0.020857 -0.020845 6.291407 7 B -0.029472 0.000886 -0.029469 0.472380 0.472700 -0.021976 8 H -0.004792 0.000010 -0.004785 -0.041852 -0.041866 -0.000041 9 B 0.000887 -0.029457 -0.029473 0.472712 -0.021993 0.472331 10 H 0.000010 -0.004776 -0.004792 -0.041865 -0.000041 -0.041817 11 B -0.029468 -0.029467 0.000887 -0.021995 0.472418 0.472713 12 H -0.004783 -0.004794 0.000010 -0.000042 -0.041843 -0.041877 7 8 9 10 11 12 1 H -0.029472 -0.004792 0.000887 0.000010 -0.029468 -0.004783 2 H 0.000886 0.000010 -0.029457 -0.004776 -0.029467 -0.004794 3 H -0.029469 -0.004785 -0.029473 -0.004792 0.000887 0.000010 4 N 0.472380 -0.041852 0.472712 -0.041865 -0.021995 -0.000042 5 N 0.472700 -0.041866 -0.021993 -0.000041 0.472418 -0.041843 6 N -0.021976 -0.000041 0.472331 -0.041817 0.472713 -0.041877 7 B 3.488706 0.382914 -0.010169 0.003857 -0.010157 0.003856 8 H 0.382914 0.798995 0.003856 -0.000144 0.003860 -0.000144 9 B -0.010169 0.003856 3.488768 0.382914 -0.010157 0.003859 10 H 0.003857 -0.000144 0.382914 0.798919 0.003851 -0.000144 11 B -0.010157 0.003860 -0.010157 0.003851 3.488728 0.382919 12 H 0.003856 -0.000144 0.003859 -0.000144 0.382919 0.799024 Mulliken charges: 1 1 H 0.255872 2 H 0.255876 3 H 0.255857 4 N -0.435692 5 N -0.435751 6 N -0.435868 7 B 0.275942 8 H -0.096012 9 B 0.275922 10 H -0.095975 11 B 0.275870 12 H -0.096042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.179835 5 N -0.179879 6 N -0.179992 7 B 0.179931 9 B 0.179947 11 B 0.179828 Electronic spatial extent (au): = 464.2640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0006 Z= -0.0002 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0232 YY= -33.0232 ZZ= -36.6748 XY= -0.0010 XZ= -0.0038 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2172 YY= 1.2172 ZZ= -2.4344 XY= -0.0010 XZ= -0.0038 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2298 YYY= 16.4977 ZZZ= -0.0005 XYY= 4.2264 XXY= -16.5009 XXZ= -0.0020 XZZ= -0.0004 YZZ= 0.0005 YYZ= -0.0021 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.7470 YYYY= -289.7352 ZZZZ= -36.1526 XXXY= -0.0067 XXXZ= -0.0331 YYYX= -0.0051 YYYZ= 0.0039 ZZZX= -0.0055 ZZZY= 0.0007 XXYY= -96.5860 XXZZ= -60.3811 YYZZ= -60.3772 XXYZ= 0.0021 YYXZ= -0.0112 ZZXY= -0.0004 N-N= 2.005041798186D+02 E-N=-9.651622516034D+02 KE= 2.405120063990D+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 0.031103747 0.053884768 -0.000028663 2 1 -0.062245609 -0.000011902 -0.000052121 3 1 0.031174123 -0.053930868 0.000060500 4 7 -0.036313278 0.062387042 -0.000067075 5 7 -0.035894218 -0.062528699 0.000026168 6 7 0.072087723 0.000450635 0.000041506 7 5 -0.040820948 0.000164895 0.000001600 8 1 -0.009538768 0.000028364 -0.000005585 9 5 0.020605415 0.035127770 -0.000011574 10 1 0.004816774 0.008227652 -0.000001729 11 5 0.020288488 -0.035508642 0.000024181 12 1 0.004736552 -0.008291014 0.000012791 ------------------------------------------------------------------- Cartesian Forces: Max 0.072087723 RMS 0.030047299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062292598 RMS 0.018403380 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 0.26185 0.26185 Eigenvalues --- 0.26185 0.33709 0.33718 0.33725 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-4.55099583D-02 EMin= 2.28422217D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.04176385 RMS(Int)= 0.00029619 Iteration 2 RMS(Cart)= 0.00030099 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.06222 0.00000 -0.14278 -0.14278 1.93519 R2 2.07809 -0.06225 0.00000 -0.14287 -0.14287 1.93522 R3 2.07825 -0.06229 0.00000 -0.14301 -0.14301 1.93524 R4 2.63643 0.03000 0.00000 0.05168 0.05168 2.68811 R5 2.63584 0.03026 0.00000 0.05206 0.05206 2.68790 R6 2.63584 0.03023 0.00000 0.05204 0.05204 2.68788 R7 2.63647 0.03003 0.00000 0.05175 0.05175 2.68822 R8 2.63697 0.02984 0.00000 0.05145 0.05145 2.68843 R9 2.63562 0.03031 0.00000 0.05214 0.05214 2.68777 R10 2.22988 0.00954 0.00000 0.02726 0.02726 2.25714 R11 2.22988 0.00953 0.00000 0.02725 0.02725 2.25712 R12 2.22988 0.00955 0.00000 0.02729 0.02729 2.25716 A1 2.09411 -0.00512 0.00000 -0.01692 -0.01691 2.07720 A2 2.09459 -0.00514 0.00000 -0.01702 -0.01702 2.07757 A3 2.09448 0.01026 0.00000 0.03393 0.03393 2.12841 A4 2.09447 -0.00513 0.00000 -0.01699 -0.01699 2.07748 A5 2.09435 -0.00514 0.00000 -0.01701 -0.01701 2.07734 A6 2.09437 0.01027 0.00000 0.03400 0.03400 2.12837 A7 2.09427 -0.00514 0.00000 -0.01698 -0.01698 2.07729 A8 2.09462 -0.00514 0.00000 -0.01700 -0.01700 2.07761 A9 2.09429 0.01028 0.00000 0.03398 0.03398 2.12828 A10 2.09440 -0.01028 0.00000 -0.03399 -0.03399 2.06041 A11 2.09459 0.00511 0.00000 0.01687 0.01687 2.11146 A12 2.09420 0.00517 0.00000 0.01711 0.01711 2.11132 A13 2.09429 -0.01023 0.00000 -0.03388 -0.03388 2.06041 A14 2.09407 0.00518 0.00000 0.01721 0.01721 2.11128 A15 2.09482 0.00505 0.00000 0.01667 0.01667 2.11149 A16 2.09455 -0.01030 0.00000 -0.03405 -0.03405 2.06050 A17 2.09460 0.00510 0.00000 0.01683 0.01683 2.11143 A18 2.09404 0.00519 0.00000 0.01722 0.01722 2.11126 D1 3.14116 0.00001 0.00000 0.00008 0.00008 3.14124 D2 -0.00044 0.00000 0.00000 0.00005 0.00005 -0.00038 D3 -0.00066 0.00001 0.00000 0.00011 0.00011 -0.00054 D4 3.14094 0.00000 0.00000 0.00008 0.00008 3.14102 D5 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 0.00023 0.00000 0.00000 -0.00002 -0.00003 0.00020 D8 -3.14136 0.00000 0.00000 -0.00004 -0.00004 -3.14141 D9 -3.14124 -0.00001 0.00000 -0.00006 -0.00006 -3.14130 D10 0.00035 0.00000 0.00000 -0.00003 -0.00003 0.00032 D11 0.00026 -0.00001 0.00000 -0.00006 -0.00005 0.00021 D12 -3.14133 0.00000 0.00000 -0.00002 -0.00002 -3.14136 D13 -3.14112 -0.00001 0.00000 -0.00011 -0.00011 -3.14123 D14 0.00047 0.00000 0.00000 -0.00005 -0.00005 0.00042 D15 0.00056 -0.00001 0.00000 -0.00012 -0.00012 0.00045 D16 -3.14103 -0.00001 0.00000 -0.00006 -0.00006 -3.14108 D17 -3.14132 0.00000 0.00000 -0.00007 -0.00007 -3.14139 D18 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D19 0.00060 -0.00001 0.00000 -0.00010 -0.00010 0.00049 D20 -3.14100 0.00000 0.00000 -0.00008 -0.00008 -3.14108 D21 3.14093 0.00001 0.00000 0.00015 0.00015 3.14108 D22 -0.00067 0.00001 0.00000 0.00009 0.00009 -0.00058 D23 -0.00099 0.00001 0.00000 0.00018 0.00018 -0.00081 D24 3.14060 0.00001 0.00000 0.00012 0.00012 3.14072 Item Value Threshold Converged? Maximum Force 0.062293 0.000450 NO RMS Force 0.018403 0.000300 NO Maximum Displacement 0.117797 0.001800 NO RMS Displacement 0.041902 0.001200 NO Predicted change in Energy=-2.446624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.825105 1.137549 -0.129014 2 1 0 2.823465 3.244078 -0.128968 3 1 0 -0.825345 5.350413 -0.131907 4 7 0 -0.313117 4.463640 -0.131065 5 7 0 -0.313154 2.024453 -0.129422 6 7 0 1.799388 3.243927 -0.129474 7 5 0 -1.045180 3.243986 -0.130140 8 1 0 -2.239605 3.243889 -0.129942 9 5 0 1.109050 4.487864 -0.130627 10 1 0 1.706111 5.522345 -0.131231 11 5 0 1.109188 2.000314 -0.129356 12 1 0 1.706473 0.965936 -0.129269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.213018 0.000000 3 H 4.212865 4.213131 0.000000 4 N 3.365266 3.365335 1.024083 0.000000 5 N 1.024056 3.365392 3.365169 2.439188 0.000000 6 N 3.365233 1.024077 3.365489 2.439340 2.439253 7 B 2.117903 3.868645 2.117868 1.422488 1.422366 8 H 2.537219 5.063070 2.537239 2.280165 2.279964 9 B 3.868536 2.118071 2.117989 1.422373 2.844479 10 H 5.062953 2.537516 2.537288 2.279942 4.038897 11 B 2.117983 2.117946 3.868538 2.844455 1.422547 12 H 2.537388 2.537242 5.062978 4.038895 2.280209 6 7 8 9 10 6 N 0.000000 7 B 2.844568 0.000000 8 H 4.038993 1.194425 0.000000 9 B 1.422655 2.487556 3.572249 0.000000 10 H 2.280328 3.572187 4.556318 1.194418 0.000000 11 B 1.422304 2.487573 3.572239 2.487550 3.572258 12 H 2.279884 3.572269 4.556380 3.572239 4.556409 11 12 11 B 0.000000 12 H 1.194440 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 -0.448445 2.390633 -0.000021 2 1 0 2.294670 -0.806998 -0.000546 3 1 0 -1.846271 -1.583573 0.000408 4 7 0 -1.068868 -0.916948 0.000190 5 7 0 -0.259713 1.384118 -0.000026 6 7 0 1.328638 -0.467123 -0.000251 7 5 0 -1.354858 0.476494 -0.000172 8 1 0 -2.481609 0.872832 -0.000617 9 5 0 0.264724 -1.411598 0.000032 10 1 0 0.484787 -2.585568 0.000154 11 5 0 1.090088 0.935034 0.000216 12 1 0 1.996699 1.712686 0.000858 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3128853 5.3124417 2.6563318 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 198.3843644906 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= 5.68D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990969 0.000000 -0.000003 -0.134092 Ang= 15.41 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.683561496 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0094 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 0.006394057 0.011066754 -0.000007391 2 1 -0.012793675 -0.000007012 -0.000019685 3 1 0.006422677 -0.011067075 0.000016211 4 7 -0.006586930 0.011423656 -0.000009840 5 7 -0.006529157 -0.011480961 0.000001536 6 7 0.013192331 0.000211921 0.000001134 7 5 -0.011132300 0.000018704 0.000001229 8 1 -0.000923681 0.000012630 -0.000007279 9 5 0.005607077 0.009505649 -0.000001029 10 1 0.000477631 0.000793372 0.000002601 11 5 0.005426345 -0.009672915 0.000010060 12 1 0.000445624 -0.000804722 0.000012454 ------------------------------------------------------------------- Cartesian Forces: Max 0.013192331 RMS 0.006201416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012795720 RMS 0.003860447 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= -2.49D-02 DEPred=-2.45D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.02D+00 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 --- 0.21917 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26330 0.33712 0.33722 0.34573 0.42243 Eigenvalues --- 0.42260 0.46045 0.46443 0.46463 0.46468 RFO step: Lambda=-4.81143566D-05 EMin= 2.28422268D-02 Quartic linear search produced a step of 0.22450. Iteration 1 RMS(Cart)= 0.00963420 RMS(Int)= 0.00002457 Iteration 2 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93519 -0.01278 -0.03205 0.00101 -0.03104 1.90414 R2 1.93522 -0.01279 -0.03207 0.00099 -0.03109 1.90414 R3 1.93524 -0.01280 -0.03211 0.00102 -0.03109 1.90415 R4 2.68811 0.00630 0.01160 0.00055 0.01215 2.70026 R5 2.68790 0.00627 0.01169 0.00032 0.01201 2.69990 R6 2.68788 0.00631 0.01168 0.00045 0.01214 2.70002 R7 2.68822 0.00620 0.01162 0.00027 0.01189 2.70011 R8 2.68843 0.00613 0.01155 0.00016 0.01171 2.70014 R9 2.68777 0.00638 0.01171 0.00058 0.01229 2.70005 R10 2.25714 0.00092 0.00612 -0.00534 0.00078 2.25792 R11 2.25712 0.00093 0.00612 -0.00533 0.00079 2.25791 R12 2.25716 0.00092 0.00613 -0.00537 0.00076 2.25792 A1 2.07720 -0.00145 -0.00380 -0.00170 -0.00550 2.07170 A2 2.07757 -0.00148 -0.00382 -0.00193 -0.00575 2.07183 A3 2.12841 0.00293 0.00762 0.00363 0.01125 2.13966 A4 2.07748 -0.00143 -0.00381 -0.00159 -0.00540 2.07207 A5 2.07734 -0.00145 -0.00382 -0.00177 -0.00559 2.07175 A6 2.12837 0.00288 0.00763 0.00336 0.01099 2.13936 A7 2.07729 -0.00146 -0.00381 -0.00177 -0.00558 2.07172 A8 2.07761 -0.00145 -0.00382 -0.00172 -0.00554 2.07208 A9 2.12828 0.00291 0.00763 0.00349 0.01111 2.13939 A10 2.06041 -0.00292 -0.00763 -0.00355 -0.01118 2.04923 A11 2.11146 0.00146 0.00379 0.00179 0.00557 2.11704 A12 2.11132 0.00147 0.00384 0.00176 0.00561 2.11692 A13 2.06041 -0.00291 -0.00761 -0.00357 -0.01118 2.04923 A14 2.11128 0.00146 0.00386 0.00175 0.00561 2.11690 A15 2.11149 0.00144 0.00374 0.00182 0.00556 2.11706 A16 2.06050 -0.00289 -0.00764 -0.00335 -0.01100 2.04950 A17 2.11143 0.00143 0.00378 0.00169 0.00546 2.11689 A18 2.11126 0.00145 0.00387 0.00167 0.00553 2.11679 D1 3.14124 0.00001 0.00002 0.00015 0.00016 3.14140 D2 -0.00038 0.00000 0.00001 0.00013 0.00015 -0.00024 D3 -0.00054 0.00001 0.00003 0.00021 0.00024 -0.00030 D4 3.14102 0.00001 0.00002 0.00020 0.00022 3.14124 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D6 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 D7 0.00020 0.00000 -0.00001 -0.00008 -0.00009 0.00012 D8 -3.14141 0.00000 -0.00001 -0.00008 -0.00009 -3.14150 D9 -3.14130 0.00000 -0.00001 -0.00010 -0.00011 -3.14141 D10 0.00032 0.00000 -0.00001 -0.00009 -0.00010 0.00023 D11 0.00021 0.00000 -0.00001 -0.00008 -0.00009 0.00011 D12 -3.14136 0.00000 -0.00001 -0.00007 -0.00008 -3.14143 D13 -3.14123 -0.00001 -0.00002 -0.00016 -0.00018 -3.14141 D14 0.00042 0.00000 -0.00001 -0.00014 -0.00015 0.00027 D15 0.00045 -0.00001 -0.00003 -0.00018 -0.00020 0.00025 D16 -3.14108 0.00000 -0.00001 -0.00016 -0.00017 -3.14126 D17 -3.14139 0.00000 -0.00002 -0.00011 -0.00013 -3.14152 D18 0.00022 0.00000 -0.00001 -0.00011 -0.00012 0.00009 D19 0.00049 -0.00001 -0.00002 -0.00019 -0.00022 0.00027 D20 -3.14108 -0.00001 -0.00002 -0.00019 -0.00021 -3.14129 D21 3.14108 0.00001 0.00003 0.00024 0.00027 3.14135 D22 -0.00058 0.00001 0.00002 0.00022 0.00025 -0.00033 D23 -0.00081 0.00001 0.00004 0.00032 0.00036 -0.00045 D24 3.14072 0.00001 0.00003 0.00030 0.00033 3.14106 Item Value Threshold Converged? Maximum Force 0.012796 0.000450 NO RMS Force 0.003860 0.000300 NO Maximum Displacement 0.028203 0.001800 NO RMS Displacement 0.009645 0.001200 NO Predicted change in Energy=-1.117741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.817601 1.150239 -0.129047 2 1 0 2.808540 3.244230 -0.129279 3 1 0 -0.817699 5.337530 -0.131685 4 7 0 -0.313823 4.464931 -0.130968 5 7 0 -0.313983 2.022984 -0.129435 6 7 0 1.800915 3.244073 -0.129601 7 5 0 -1.056092 3.243930 -0.130204 8 1 0 -2.250929 3.243908 -0.130161 9 5 0 1.114537 4.497273 -0.130618 10 1 0 1.711813 5.532113 -0.131180 11 5 0 1.114496 1.990950 -0.129272 12 1 0 1.711994 0.956233 -0.128966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.187326 0.000000 3 H 4.187292 4.187066 0.000000 4 N 3.352757 3.352501 1.007631 0.000000 5 N 1.007629 3.352849 3.352603 2.441947 0.000000 6 N 3.352725 1.007626 3.352566 2.441845 2.442100 7 B 2.107231 3.864632 2.107130 1.428918 1.428787 8 H 2.537299 5.059470 2.537204 2.289820 2.289632 9 B 3.864686 2.107075 2.107028 1.428726 2.857057 10 H 5.059522 2.537169 2.536985 2.289559 4.051894 11 B 2.107082 2.107248 3.864321 2.856690 1.428839 12 H 2.537024 2.537192 5.059161 4.051530 2.289660 6 7 8 9 10 6 N 0.000000 7 B 2.857006 0.000000 8 H 4.051844 1.194837 0.000000 9 B 1.428854 2.506492 3.591279 0.000000 10 H 2.289775 3.591251 4.575938 1.194836 0.000000 11 B 1.428806 2.506274 3.591099 2.506323 3.591187 12 H 2.289568 3.591080 4.575830 3.591089 4.575881 11 12 11 B 0.000000 12 H 1.194840 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 -2.298537 0.749273 0.000002 2 1 0 1.798124 1.615916 -0.000279 3 1 0 0.500515 -2.365005 0.000230 4 7 0 0.291946 -1.379196 0.000111 5 7 0 -1.340568 0.436845 -0.000016 6 7 0 1.048619 0.942454 -0.000149 7 5 0 -1.076317 -0.967294 -0.000092 8 1 0 -1.964967 -1.766003 -0.000363 9 5 0 1.375880 -0.448418 0.000015 10 1 0 2.511862 -0.818792 0.000096 11 5 0 -0.299580 1.415581 0.000112 12 1 0 -0.546891 2.584546 0.000515 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2804417 5.2793919 2.6399584 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 197.9649306399 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= 5.81D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.860189 0.000000 0.000000 -0.509975 Ang= 61.32 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684555457 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0094 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 -0.000852255 -0.001471732 -0.000000124 2 1 0.001698702 -0.000029696 -0.000005910 3 1 -0.000851529 0.001466611 0.000001912 4 7 0.000854723 -0.001689156 0.000002888 5 7 0.001001746 0.001676415 -0.000002755 6 7 -0.001979001 -0.000035137 -0.000004240 7 5 -0.002482202 0.000103380 0.000003073 8 1 -0.000294780 0.000011235 -0.000005477 9 5 0.001311456 0.002170019 -0.000000167 10 1 0.000157171 0.000254003 0.000001949 11 5 0.001292182 -0.002190460 0.000000049 12 1 0.000143787 -0.000265482 0.000008801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482202 RMS 0.001044916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001700685 RMS 0.000673945 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.94D-04 DEPred=-1.12D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0959D-01 Trust test= 8.89D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-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 --- 0.20748 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26329 0.33712 0.33722 0.42274 0.42289 Eigenvalues --- 0.42708 0.46294 0.46443 0.46465 0.46608 RFO step: Lambda=-7.34623018D-05 EMin= 2.28422074D-02 Quartic linear search produced a step of 0.00671. Iteration 1 RMS(Cart)= 0.00249247 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90414 0.00170 -0.00021 0.00398 0.00377 1.90791 R2 1.90414 0.00170 -0.00021 0.00397 0.00376 1.90790 R3 1.90415 0.00170 -0.00021 0.00397 0.00376 1.90790 R4 2.70026 0.00123 0.00008 0.00307 0.00315 2.70341 R5 2.69990 0.00137 0.00008 0.00337 0.00345 2.70336 R6 2.70002 0.00136 0.00008 0.00335 0.00343 2.70345 R7 2.70011 0.00129 0.00008 0.00320 0.00328 2.70340 R8 2.70014 0.00134 0.00008 0.00330 0.00338 2.70352 R9 2.70005 0.00126 0.00008 0.00314 0.00322 2.70327 R10 2.25792 0.00029 0.00001 0.00121 0.00122 2.25914 R11 2.25791 0.00030 0.00001 0.00123 0.00123 2.25915 R12 2.25792 0.00030 0.00001 0.00124 0.00125 2.25917 A1 2.07170 -0.00038 -0.00004 -0.00191 -0.00195 2.06975 A2 2.07183 -0.00035 -0.00004 -0.00176 -0.00180 2.07003 A3 2.13966 0.00073 0.00008 0.00367 0.00375 2.14341 A4 2.07207 -0.00039 -0.00004 -0.00193 -0.00197 2.07011 A5 2.07175 -0.00040 -0.00004 -0.00201 -0.00205 2.06970 A6 2.13936 0.00079 0.00007 0.00394 0.00402 2.14338 A7 2.07172 -0.00037 -0.00004 -0.00185 -0.00189 2.06983 A8 2.07208 -0.00041 -0.00004 -0.00210 -0.00213 2.06995 A9 2.13939 0.00079 0.00007 0.00394 0.00402 2.14341 A10 2.04923 -0.00075 -0.00008 -0.00376 -0.00384 2.04539 A11 2.11704 0.00037 0.00004 0.00187 0.00191 2.11895 A12 2.11692 0.00038 0.00004 0.00189 0.00193 2.11885 A13 2.04923 -0.00076 -0.00008 -0.00379 -0.00386 2.04537 A14 2.11690 0.00038 0.00004 0.00189 0.00193 2.11882 A15 2.11706 0.00038 0.00004 0.00190 0.00194 2.11899 A16 2.04950 -0.00080 -0.00007 -0.00401 -0.00408 2.04542 A17 2.11689 0.00040 0.00004 0.00202 0.00205 2.11894 A18 2.11679 0.00040 0.00004 0.00199 0.00203 2.11882 D1 3.14140 0.00000 0.00000 0.00011 0.00011 3.14151 D2 -0.00024 0.00000 0.00000 0.00012 0.00012 -0.00011 D3 -0.00030 0.00000 0.00000 0.00016 0.00016 -0.00014 D4 3.14124 0.00000 0.00000 0.00017 0.00018 3.14142 D5 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D7 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D8 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D9 -3.14141 0.00000 0.00000 -0.00009 -0.00009 -3.14150 D10 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00013 D11 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00005 D12 -3.14143 0.00000 0.00000 -0.00008 -0.00008 -3.14151 D13 -3.14141 0.00000 0.00000 -0.00011 -0.00011 -3.14152 D14 0.00027 0.00000 0.00000 -0.00014 -0.00014 0.00013 D15 0.00025 0.00000 0.00000 -0.00013 -0.00013 0.00012 D16 -3.14126 0.00000 0.00000 -0.00016 -0.00016 -3.14142 D17 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D18 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00002 D19 0.00027 0.00000 0.00000 -0.00014 -0.00014 0.00013 D20 -3.14129 0.00000 0.00000 -0.00015 -0.00015 -3.14145 D21 3.14135 0.00000 0.00000 0.00016 0.00016 3.14151 D22 -0.00033 0.00000 0.00000 0.00019 0.00019 -0.00014 D23 -0.00045 0.00001 0.00000 0.00023 0.00024 -0.00021 D24 3.14106 0.00001 0.00000 0.00027 0.00027 3.14132 Item Value Threshold Converged? Maximum Force 0.001701 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.007427 0.001800 NO RMS Displacement 0.002491 0.001200 NO Predicted change in Energy=-3.682750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.818526 1.148522 -0.129059 2 1 0 2.810529 3.244076 -0.129485 3 1 0 -0.818904 5.339345 -0.131535 4 7 0 -0.313962 4.465066 -0.130897 5 7 0 -0.313916 2.022998 -0.129448 6 7 0 1.800911 3.244016 -0.129701 7 5 0 -1.059377 3.244030 -0.130242 8 1 0 -2.254860 3.243956 -0.130319 9 5 0 1.116162 4.500142 -0.130615 10 1 0 1.713810 5.535522 -0.131138 11 5 0 1.116232 1.988001 -0.129234 12 1 0 1.714068 0.952718 -0.128743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190631 0.000000 3 H 4.190824 4.190817 0.000000 4 N 3.354707 3.354588 1.009619 0.000000 5 N 1.009624 3.354578 3.354575 2.442068 0.000000 6 N 3.354482 1.009618 3.354675 2.442059 2.442003 7 B 2.109304 3.869906 2.109070 1.430585 1.430605 8 H 2.540453 5.065389 2.540201 2.293075 2.293033 9 B 3.869933 2.109166 2.109205 1.430554 2.860309 10 H 5.065423 2.540378 2.540301 2.292975 4.055799 11 B 2.109032 2.109115 3.869918 2.860299 1.430577 12 H 2.540152 2.540187 5.065418 4.055798 2.293081 6 7 8 9 10 6 N 0.000000 7 B 2.860288 0.000000 8 H 4.055771 1.195483 0.000000 9 B 1.430642 2.512129 3.597470 0.000000 10 H 2.293162 3.597431 4.582752 1.195490 0.000000 11 B 1.430510 2.512147 3.597455 2.512142 3.597501 12 H 2.292943 3.597514 4.582812 3.597460 4.582805 11 12 11 B 0.000000 12 H 1.195500 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 -1.244632 -2.074863 0.000008 2 1 0 -1.174760 2.115186 -0.000111 3 1 0 2.419211 -0.040346 0.000107 4 7 0 1.409734 -0.023425 0.000054 5 7 0 -0.725168 -1.209128 -0.000009 6 7 0 -0.684594 1.232539 -0.000074 7 5 0 0.704227 -1.267946 -0.000041 8 1 0 1.284627 -2.313085 -0.000175 9 5 0 0.746003 1.243835 0.000006 10 1 0 1.360955 2.269032 0.000047 11 5 0 -1.450170 0.024129 0.000050 12 1 0 -2.645503 0.044083 0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2685405 5.2682789 2.6342048 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 197.7421906675 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: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.782073 0.000000 0.000000 -0.623187 Ang= 77.10 deg. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684597256 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 -0.000030928 -0.000018309 -0.000000079 2 1 0.000037760 -0.000005608 -0.000002173 3 1 -0.000002866 0.000034998 0.000001350 4 7 0.000169470 -0.000347414 0.000001396 5 7 0.000194560 0.000315460 -0.000001282 6 7 -0.000395418 0.000087276 -0.000002607 7 5 -0.000426678 -0.000015808 0.000002529 8 1 0.000136457 0.000005989 -0.000003019 9 5 0.000232212 0.000370359 -0.000000145 10 1 -0.000061014 -0.000127597 0.000001066 11 5 0.000225021 -0.000417524 -0.000001511 12 1 -0.000078577 0.000118177 0.000004475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426678 RMS 0.000175748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177564 RMS 0.000078577 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.18D-05 DEPred=-3.68D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.4853D-01 4.7692D-02 Trust test= 1.13D+00 RLast= 1.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17741 0.22000 0.22002 0.26185 0.26185 Eigenvalues --- 0.26738 0.33712 0.33722 0.42280 0.42294 Eigenvalues --- 0.45126 0.46202 0.46455 0.46466 0.46871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.56535572D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08176 -0.08176 Iteration 1 RMS(Cart)= 0.00030002 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90791 0.00003 0.00031 -0.00020 0.00011 1.90802 R2 1.90790 0.00004 0.00031 -0.00018 0.00013 1.90803 R3 1.90790 0.00003 0.00031 -0.00020 0.00011 1.90801 R4 2.70341 -0.00002 0.00026 -0.00019 0.00006 2.70348 R5 2.70336 -0.00002 0.00028 -0.00021 0.00007 2.70343 R6 2.70345 -0.00003 0.00028 -0.00022 0.00006 2.70351 R7 2.70340 -0.00001 0.00027 -0.00018 0.00008 2.70348 R8 2.70352 -0.00006 0.00028 -0.00030 -0.00002 2.70350 R9 2.70327 0.00003 0.00026 -0.00008 0.00018 2.70345 R10 2.25914 -0.00014 0.00010 -0.00064 -0.00054 2.25859 R11 2.25915 -0.00014 0.00010 -0.00066 -0.00056 2.25859 R12 2.25917 -0.00014 0.00010 -0.00066 -0.00056 2.25861 A1 2.06975 -0.00007 -0.00016 -0.00023 -0.00039 2.06937 A2 2.07003 -0.00010 -0.00015 -0.00043 -0.00058 2.06945 A3 2.14341 0.00018 0.00031 0.00066 0.00096 2.14437 A4 2.07011 -0.00010 -0.00016 -0.00041 -0.00057 2.06954 A5 2.06970 -0.00006 -0.00017 -0.00018 -0.00035 2.06935 A6 2.14338 0.00016 0.00033 0.00059 0.00092 2.14430 A7 2.06983 -0.00008 -0.00015 -0.00031 -0.00046 2.06937 A8 2.06995 -0.00009 -0.00017 -0.00036 -0.00054 2.06941 A9 2.14341 0.00018 0.00033 0.00067 0.00100 2.14441 A10 2.04539 -0.00016 -0.00031 -0.00060 -0.00092 2.04447 A11 2.11895 0.00007 0.00016 0.00026 0.00041 2.11936 A12 2.11885 0.00009 0.00016 0.00034 0.00050 2.11935 A13 2.04537 -0.00017 -0.00032 -0.00067 -0.00098 2.04439 A14 2.11882 0.00010 0.00016 0.00042 0.00057 2.11940 A15 2.11899 0.00008 0.00016 0.00025 0.00041 2.11940 A16 2.04542 -0.00018 -0.00033 -0.00065 -0.00098 2.04444 A17 2.11894 0.00008 0.00017 0.00026 0.00042 2.11937 A18 2.11882 0.00010 0.00017 0.00039 0.00056 2.11938 D1 3.14151 0.00000 0.00001 0.00004 0.00005 3.14156 D2 -0.00011 0.00000 0.00001 0.00006 0.00007 -0.00004 D3 -0.00014 0.00000 0.00001 0.00007 0.00008 -0.00006 D4 3.14142 0.00000 0.00001 0.00008 0.00010 3.14152 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D6 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D7 0.00006 0.00000 -0.00001 -0.00003 -0.00003 0.00002 D8 -3.14155 0.00000 0.00000 -0.00001 -0.00002 -3.14157 D9 -3.14150 0.00000 -0.00001 -0.00004 -0.00005 -3.14155 D10 0.00013 0.00000 -0.00001 -0.00006 -0.00007 0.00006 D11 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D12 -3.14151 0.00000 -0.00001 -0.00004 -0.00005 -3.14156 D13 -3.14152 0.00000 -0.00001 -0.00003 -0.00004 -3.14156 D14 0.00013 0.00000 -0.00001 -0.00007 -0.00008 0.00005 D15 0.00012 0.00000 -0.00001 -0.00005 -0.00006 0.00006 D16 -3.14142 0.00000 -0.00001 -0.00009 -0.00010 -3.14152 D17 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D18 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 D19 0.00013 0.00000 -0.00001 -0.00005 -0.00007 0.00006 D20 -3.14145 0.00000 -0.00001 -0.00007 -0.00008 -3.14153 D21 3.14151 0.00000 0.00001 0.00004 0.00005 3.14156 D22 -0.00014 0.00000 0.00002 0.00008 0.00010 -0.00005 D23 -0.00021 0.00000 0.00002 0.00009 0.00011 -0.00010 D24 3.14132 0.00000 0.00002 0.00013 0.00015 3.14148 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-8.695491D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0096 -DE/DX = 0.0 ! ! R2 R(2,6) 1.0096 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0096 -DE/DX = 0.0 ! ! R4 R(4,7) 1.4306 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4306 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4306 -DE/DX = 0.0 ! ! R7 R(5,11) 1.4306 -DE/DX = 0.0 ! ! R8 R(6,9) 1.4306 -DE/DX = -0.0001 ! ! R9 R(6,11) 1.4305 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1955 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.1955 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.1955 -DE/DX = -0.0001 ! ! A1 A(3,4,7) 118.5882 -DE/DX = -0.0001 ! ! A2 A(3,4,9) 118.6037 -DE/DX = -0.0001 ! ! A3 A(7,4,9) 122.8081 -DE/DX = 0.0002 ! ! A4 A(1,5,7) 118.6085 -DE/DX = -0.0001 ! ! A5 A(1,5,11) 118.585 -DE/DX = -0.0001 ! ! A6 A(7,5,11) 122.8066 -DE/DX = 0.0002 ! ! A7 A(2,6,9) 118.5926 -DE/DX = -0.0001 ! ! A8 A(2,6,11) 118.5991 -DE/DX = -0.0001 ! ! A9 A(9,6,11) 122.8083 -DE/DX = 0.0002 ! ! A10 A(4,7,5) 117.1921 -DE/DX = -0.0002 ! ! A11 A(4,7,8) 121.4066 -DE/DX = 0.0001 ! ! A12 A(5,7,8) 121.4013 -DE/DX = 0.0001 ! ! A13 A(4,9,6) 117.191 -DE/DX = -0.0002 ! ! A14 A(4,9,10) 121.3996 -DE/DX = 0.0001 ! ! A15 A(6,9,10) 121.4094 -DE/DX = 0.0001 ! ! A16 A(5,11,6) 117.1939 -DE/DX = -0.0002 ! ! A17 A(5,11,12) 121.4066 -DE/DX = 0.0001 ! ! A18 A(6,11,12) 121.3995 -DE/DX = 0.0001 ! ! D1 D(3,4,7,5) 179.9953 -DE/DX = 0.0 ! ! D2 D(3,4,7,8) -0.0066 -DE/DX = 0.0 ! ! D3 D(9,4,7,5) -0.0081 -DE/DX = 0.0 ! ! D4 D(9,4,7,8) 179.99 -DE/DX = 0.0 ! ! D5 D(3,4,9,6) 179.9997 -DE/DX = 0.0 ! ! D6 D(3,4,9,10) -0.0012 -DE/DX = 0.0 ! ! D7 D(7,4,9,6) 0.0032 -DE/DX = 0.0 ! ! D8 D(7,4,9,10) -179.9977 -DE/DX = 0.0 ! ! D9 D(1,5,7,4) -179.9947 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 0.0072 -DE/DX = 0.0 ! ! D11 D(11,5,7,4) 0.0029 -DE/DX = 0.0 ! ! D12 D(11,5,7,8) -179.9952 -DE/DX = 0.0 ! ! D13 D(1,5,11,6) -179.9956 -DE/DX = 0.0 ! ! D14 D(1,5,11,12) 0.0076 -DE/DX = 0.0 ! ! D15 D(7,5,11,6) 0.0068 -DE/DX = 0.0 ! ! D16 D(7,5,11,12) -179.99 -DE/DX = 0.0 ! ! D17 D(2,6,9,4) 180.0001 -DE/DX = 0.0 ! ! D18 D(2,6,9,10) 0.001 -DE/DX = 0.0 ! ! D19 D(11,6,9,4) 0.0074 -DE/DX = 0.0 ! ! D20 D(11,6,9,10) -179.9917 -DE/DX = 0.0 ! ! D21 D(2,6,11,5) 179.9951 -DE/DX = 0.0 ! ! D22 D(2,6,11,12) -0.0081 -DE/DX = 0.0 ! ! D23 D(9,6,11,5) -0.0122 -DE/DX = 0.0 ! ! D24 D(9,6,11,12) 179.9846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.818526 1.148522 -0.129059 2 1 0 2.810529 3.244076 -0.129485 3 1 0 -0.818904 5.339345 -0.131535 4 7 0 -0.313962 4.465066 -0.130897 5 7 0 -0.313916 2.022998 -0.129448 6 7 0 1.800911 3.244016 -0.129701 7 5 0 -1.059377 3.244030 -0.130242 8 1 0 -2.254860 3.243956 -0.130319 9 5 0 1.116162 4.500142 -0.130615 10 1 0 1.713810 5.535522 -0.131138 11 5 0 1.116232 1.988001 -0.129234 12 1 0 1.714068 0.952718 -0.128743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190631 0.000000 3 H 4.190824 4.190817 0.000000 4 N 3.354707 3.354588 1.009619 0.000000 5 N 1.009624 3.354578 3.354575 2.442068 0.000000 6 N 3.354482 1.009618 3.354675 2.442059 2.442003 7 B 2.109304 3.869906 2.109070 1.430585 1.430605 8 H 2.540453 5.065389 2.540201 2.293075 2.293033 9 B 3.869933 2.109166 2.109205 1.430554 2.860309 10 H 5.065423 2.540378 2.540301 2.292975 4.055799 11 B 2.109032 2.109115 3.869918 2.860299 1.430577 12 H 2.540152 2.540187 5.065418 4.055798 2.293081 6 7 8 9 10 6 N 0.000000 7 B 2.860288 0.000000 8 H 4.055771 1.195483 0.000000 9 B 1.430642 2.512129 3.597470 0.000000 10 H 2.293162 3.597431 4.582752 1.195490 0.000000 11 B 1.430510 2.512147 3.597455 2.512142 3.597501 12 H 2.292943 3.597514 4.582812 3.597460 4.582805 11 12 11 B 0.000000 12 H 1.195500 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 -1.244632 -2.074863 0.000008 2 1 0 -1.174760 2.115186 -0.000111 3 1 0 2.419211 -0.040346 0.000107 4 7 0 1.409734 -0.023425 0.000054 5 7 0 -0.725168 -1.209128 -0.000009 6 7 0 -0.684594 1.232539 -0.000074 7 5 0 0.704227 -1.267946 -0.000041 8 1 0 1.284627 -2.313085 -0.000175 9 5 0 0.746003 1.243835 0.000006 10 1 0 1.360955 2.269032 0.000047 11 5 0 -1.450170 0.024129 0.000050 12 1 0 -2.645503 0.044083 0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2685405 5.2682789 2.6342048 ********************************************************************** 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 -- -14.31553 -14.31552 -14.31552 -6.74686 -6.74686 Alpha occ. eigenvalues -- -6.74683 -0.88859 -0.83525 -0.83524 -0.55150 Alpha occ. eigenvalues -- -0.52454 -0.52452 -0.43424 -0.43423 -0.43206 Alpha occ. eigenvalues -- -0.38632 -0.36138 -0.31978 -0.31977 -0.27601 Alpha occ. eigenvalues -- -0.27599 Alpha virt. eigenvalues -- 0.02422 0.02424 0.08943 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12493 0.16898 0.19642 0.19644 0.24265 Alpha virt. eigenvalues -- 0.27190 0.27191 0.28685 0.34535 0.34536 Alpha virt. eigenvalues -- 0.42107 0.45520 0.45521 0.47906 0.47910 Alpha virt. eigenvalues -- 0.50095 0.55317 0.55318 0.63684 0.67010 Alpha virt. eigenvalues -- 0.76384 0.76391 0.79008 0.79010 0.83797 Alpha virt. eigenvalues -- 0.83798 0.87421 0.88043 0.88494 0.88907 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07174 1.07177 1.09345 Alpha virt. eigenvalues -- 1.11146 1.12858 1.20988 1.20989 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30818 1.30819 1.31017 1.42158 Alpha virt. eigenvalues -- 1.42160 1.49832 1.66259 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80278 1.80283 1.84821 1.84824 1.91414 Alpha virt. eigenvalues -- 1.93266 1.93271 1.98919 2.14860 2.14865 Alpha virt. eigenvalues -- 2.29931 2.32478 2.33070 2.33073 2.34690 Alpha virt. eigenvalues -- 2.34691 2.35689 2.37694 2.37698 2.44111 Alpha virt. eigenvalues -- 2.47269 2.49555 2.49559 2.59831 2.59832 Alpha virt. eigenvalues -- 2.71125 2.71128 2.73529 2.89994 2.89995 Alpha virt. eigenvalues -- 2.90099 3.11387 3.14757 3.14759 3.15191 Alpha virt. eigenvalues -- 3.44152 3.44156 3.56630 3.62918 3.62922 Alpha virt. eigenvalues -- 4.02065 4.16656 4.16660 4.31230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455027 -0.000107 -0.000107 0.002234 0.356300 0.002235 2 H -0.000107 0.455042 -0.000107 0.002234 0.002235 0.356296 3 H -0.000107 -0.000107 0.455037 0.356294 0.002234 0.002234 4 N 0.002234 0.002234 0.356294 6.334643 -0.026507 -0.026492 5 N 0.356300 0.002235 0.002234 -0.026507 6.334761 -0.026517 6 N 0.002235 0.356296 0.002234 -0.026492 -0.026517 6.334730 7 B -0.030022 0.000831 -0.030041 0.460145 0.460134 -0.017056 8 H -0.003440 0.000008 -0.003441 -0.037369 -0.037369 -0.000060 9 B 0.000831 -0.030030 -0.030031 0.460176 -0.017048 0.460096 10 H 0.000008 -0.003440 -0.003442 -0.037373 -0.000060 -0.037366 11 B -0.030040 -0.030039 0.000831 -0.017061 0.460152 0.460184 12 H -0.003442 -0.003442 0.000008 -0.000060 -0.037371 -0.037377 7 8 9 10 11 12 1 H -0.030022 -0.003440 0.000831 0.000008 -0.030040 -0.003442 2 H 0.000831 0.000008 -0.030030 -0.003440 -0.030039 -0.003442 3 H -0.030041 -0.003441 -0.030031 -0.003442 0.000831 0.000008 4 N 0.460145 -0.037369 0.460176 -0.037373 -0.017061 -0.000060 5 N 0.460134 -0.037369 -0.017048 -0.000060 0.460152 -0.037371 6 N -0.017056 -0.000060 0.460096 -0.037366 0.460184 -0.037377 7 B 3.477711 0.383101 -0.008992 0.002914 -0.008983 0.002912 8 H 0.383101 0.779860 0.002913 -0.000098 0.002913 -0.000098 9 B -0.008992 0.002913 3.477695 0.383104 -0.008986 0.002913 10 H 0.002914 -0.000098 0.383104 0.779851 0.002912 -0.000098 11 B -0.008983 0.002913 -0.008986 0.002912 3.477816 0.383114 12 H 0.002912 -0.000098 0.002913 -0.000098 0.383114 0.779855 Mulliken charges: 1 1 H 0.250524 2 H 0.250519 3 H 0.250530 4 N -0.470865 5 N -0.470944 6 N -0.470908 7 B 0.307345 8 H -0.086918 9 B 0.307357 10 H -0.086913 11 B 0.307186 12 H -0.086914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220335 5 N -0.220420 6 N -0.220389 7 B 0.220427 9 B 0.220445 11 B 0.220272 Electronic spatial extent (au): = 476.2919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0001 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2514 YY= -33.2516 ZZ= -36.8218 XY= 0.0001 XZ= 0.0005 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1902 YY= 1.1900 ZZ= -2.3801 XY= 0.0001 XZ= 0.0005 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.4084 YYY= 0.7218 ZZZ= -0.0001 XYY= -14.4069 XXY= -0.7218 XXZ= -0.0001 XZZ= 0.0006 YZZ= 0.0002 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9097 YYYY= -303.9000 ZZZZ= -36.6055 XXXY= 0.0005 XXXZ= 0.0054 YYYX= 0.0010 YYYZ= -0.0034 ZZZX= 0.0010 ZZZY= -0.0007 XXYY= -101.2985 XXZZ= -61.7643 YYZZ= -61.7608 XXYZ= -0.0011 YYXZ= 0.0014 ZZXY= 0.0000 N-N= 1.977421906675D+02 E-N=-9.594840899629D+02 KE= 2.403792863806D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|AG3611|13 -Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Requ ired||0,1|H,-0.8185261401,1.1485218106,-0.1290586677|H,2.8105292152,3. 2440763615,-0.1294850612|H,-0.8189043981,5.3393449826,-0.1315351781|N, -0.3139616349,4.4650663399,-0.1308970312|N,-0.3139163011,2.022998313,- 0.1294482548|N,1.8009114232,3.244015683,-0.1297012027|B,-1.059376691,3 .2440297077,-0.1302417093|H,-2.254859511,3.2439563621,-0.130319399|B,1 .116162422,4.5001424274,-0.1306150101|H,1.7138104391,5.535522434,-0.13 11378594|B,1.1162321901,1.9880012351,-0.1292335509|H,1.7140681366,0.95 27178531,-0.1287432455||Version=EM64W-G09RevD.01|State=1-A|HF=-242.684 5973|RMSD=3.551e-009|RMSF=1.757e-004|Dipole=-0.0000676,0.0001955,-0.00 00087|Quadrupole=0.8846838,0.8848967,-1.7695804,-0.0000193,0.0009046,- 0.0017172|PG=C01 [X(B3H6N3)]||@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:42:08 2013.