Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3940. 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. 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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 11-Mar-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Bor azine\Borazine Optimisation.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 ----------------------------------------------------- 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=2,6=9,38=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=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Borazine Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.88984 -1.57085 0.02433 H 0.46661 2.50926 0.01589 B 1.31772 0.51802 0.02448 H 2.4312 0.90697 0.06033 B -1.05505 0.96953 -0.04112 H -1.94859 1.74 -0.06031 H -0.47905 -2.47097 -0.05453 H -1.88398 -0.59816 0.73802 N -1.31539 -0.40064 -0.06054 N 0.26163 1.42888 0.001 N 1.05722 -0.85275 0.00557 N -0.25909 -1.31177 -0.03753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0997 estimate D2E/DX2 ! ! R2 R(2,10) 1.0998 estimate D2E/DX2 ! ! R3 R(3,4) 1.18 estimate D2E/DX2 ! ! R4 R(3,10) 1.3948 estimate D2E/DX2 ! ! R5 R(3,11) 1.3954 estimate D2E/DX2 ! ! R6 R(5,6) 1.18 estimate D2E/DX2 ! ! R7 R(5,9) 1.3948 estimate D2E/DX2 ! ! R8 R(5,10) 1.3951 estimate D2E/DX2 ! ! R9 R(7,12) 1.18 estimate D2E/DX2 ! ! R10 R(8,9) 1.0 estimate D2E/DX2 ! ! R11 R(9,12) 1.3952 estimate D2E/DX2 ! ! R12 R(11,12) 1.3947 estimate D2E/DX2 ! ! A1 A(4,3,10) 119.9816 estimate D2E/DX2 ! ! A2 A(4,3,11) 120.0244 estimate D2E/DX2 ! ! A3 A(10,3,11) 119.994 estimate D2E/DX2 ! ! A4 A(6,5,9) 119.989 estimate D2E/DX2 ! ! A5 A(6,5,10) 120.011 estimate D2E/DX2 ! ! A6 A(9,5,10) 120.0 estimate D2E/DX2 ! ! A7 A(5,9,8) 106.8 estimate D2E/DX2 ! ! A8 A(5,9,12) 119.9985 estimate D2E/DX2 ! ! A9 A(8,9,12) 106.7581 estimate D2E/DX2 ! ! A10 A(2,10,3) 120.0113 estimate D2E/DX2 ! ! A11 A(2,10,5) 119.984 estimate D2E/DX2 ! ! A12 A(3,10,5) 120.0047 estimate D2E/DX2 ! ! A13 A(1,11,3) 119.993 estimate D2E/DX2 ! ! A14 A(1,11,12) 120.0128 estimate D2E/DX2 ! ! A15 A(3,11,12) 119.9942 estimate D2E/DX2 ! ! A16 A(7,12,9) 120.0116 estimate D2E/DX2 ! ! A17 A(7,12,11) 119.9797 estimate D2E/DX2 ! ! A18 A(9,12,11) 120.0086 estimate D2E/DX2 ! ! D1 D(4,3,10,2) 0.0005 estimate D2E/DX2 ! ! D2 D(4,3,10,5) -179.9869 estimate D2E/DX2 ! ! D3 D(11,3,10,2) -179.9995 estimate D2E/DX2 ! ! D4 D(11,3,10,5) 0.0131 estimate D2E/DX2 ! ! D5 D(4,3,11,1) 0.0154 estimate D2E/DX2 ! ! D6 D(4,3,11,12) -179.9659 estimate D2E/DX2 ! ! D7 D(10,3,11,1) -179.9846 estimate D2E/DX2 ! ! D8 D(10,3,11,12) 0.0341 estimate D2E/DX2 ! ! D9 D(6,5,9,8) -58.5135 estimate D2E/DX2 ! ! D10 D(6,5,9,12) -179.9851 estimate D2E/DX2 ! ! D11 D(10,5,9,8) 121.4865 estimate D2E/DX2 ! ! D12 D(10,5,9,12) 0.0149 estimate D2E/DX2 ! ! D13 D(6,5,10,2) -0.025 estimate D2E/DX2 ! ! D14 D(6,5,10,3) 179.9624 estimate D2E/DX2 ! ! D15 D(9,5,10,2) 179.975 estimate D2E/DX2 ! ! D16 D(9,5,10,3) -0.0376 estimate D2E/DX2 ! ! D17 D(5,9,12,7) -179.9677 estimate D2E/DX2 ! ! D18 D(5,9,12,11) 0.0323 estimate D2E/DX2 ! ! D19 D(8,9,12,7) 58.5401 estimate D2E/DX2 ! ! D20 D(8,9,12,11) -121.4599 estimate D2E/DX2 ! ! D21 D(1,11,12,7) -0.0381 estimate D2E/DX2 ! ! D22 D(1,11,12,9) 179.9619 estimate D2E/DX2 ! ! D23 D(3,11,12,7) 179.9432 estimate D2E/DX2 ! ! D24 D(3,11,12,9) -0.0568 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.889844 -1.570854 0.024334 2 1 0 0.466612 2.509263 0.015889 3 5 0 1.317721 0.518019 0.024479 4 1 0 2.431197 0.906975 0.060333 5 5 0 -1.055047 0.969534 -0.041116 6 1 0 -1.948586 1.740002 -0.060313 7 1 0 -0.479051 -2.470967 -0.054533 8 1 0 -1.883979 -0.598159 0.738022 9 7 0 -1.315393 -0.400645 -0.060538 10 7 0 0.261632 1.428876 0.000999 11 7 0 1.057218 -0.852746 0.005565 12 7 0 -0.259086 -1.311775 -0.037533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.321228 0.000000 3 B 2.165806 2.165528 0.000000 4 H 2.536532 2.535526 1.180000 0.000000 5 B 3.889760 2.165516 2.416236 3.488280 0.000000 6 H 5.069760 2.535892 3.488437 4.459931 1.180000 7 H 2.535367 5.069707 3.488362 4.460183 3.488410 8 H 3.961972 3.962679 3.464951 4.620112 1.936969 9 N 3.413229 3.413055 2.790065 3.970065 1.394829 10 N 3.413209 1.099761 1.394825 2.232244 1.395138 11 N 1.099680 3.413506 1.395427 2.233257 2.790080 12 N 2.165375 3.889707 2.416260 3.488560 2.416183 6 7 8 9 10 6 H 0.000000 7 H 4.460025 0.000000 8 H 2.471540 2.471715 0.000000 9 N 2.232330 2.232877 1.000000 0.000000 10 N 2.232850 3.969946 3.042321 2.416183 0.000000 11 N 3.970080 2.232123 3.041701 2.416205 2.416356 12 N 3.488304 1.180000 1.936752 1.395160 2.789946 11 12 11 N 0.000000 12 N 1.394712 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.570854 1.889844 0.024334 2 1 0 -2.509263 0.466612 0.015889 3 5 0 -0.518019 1.317721 0.024479 4 1 0 -0.906975 2.431197 0.060333 5 5 0 -0.969534 -1.055047 -0.041116 6 1 0 -1.740002 -1.948586 -0.060313 7 1 0 2.470967 -0.479051 -0.054533 8 1 0 0.598159 -1.883979 0.738022 9 7 0 0.400645 -1.315393 -0.060538 10 7 0 -1.428876 0.261632 0.000999 11 7 0 0.852746 1.057218 0.005565 12 7 0 1.311775 -0.259086 -0.037533 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5417901 5.1418879 2.6851888 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.9880125245 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= 3.95D-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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.330382033 A.U. after 16 cycles NFock= 16 Conv=0.99D-09 -V/T= 2.0095 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36968 -14.35517 -14.34261 -14.30055 -6.73209 Alpha occ. eigenvalues -- -6.72099 -0.99494 -0.86312 -0.83791 -0.69223 Alpha occ. eigenvalues -- -0.55601 -0.53984 -0.48747 -0.46481 -0.44612 Alpha occ. eigenvalues -- -0.42053 -0.37393 -0.34302 -0.31936 -0.29405 Alpha occ. eigenvalues -- -0.27915 -0.13652 Alpha virt. eigenvalues -- 0.02685 0.03670 0.07099 0.09146 0.11259 Alpha virt. eigenvalues -- 0.12050 0.19219 0.19903 0.21754 0.26690 Alpha virt. eigenvalues -- 0.27121 0.30368 0.32878 0.36878 0.44385 Alpha virt. eigenvalues -- 0.45961 0.49130 0.49922 0.55127 0.61843 Alpha virt. eigenvalues -- 0.63728 0.66148 0.68376 0.72644 0.75308 Alpha virt. eigenvalues -- 0.77614 0.78981 0.80471 0.82051 0.84432 Alpha virt. eigenvalues -- 0.85811 0.88635 0.89359 0.91426 0.94311 Alpha virt. eigenvalues -- 1.03638 1.07155 1.08324 1.13447 1.16296 Alpha virt. eigenvalues -- 1.18692 1.25498 1.27881 1.30673 1.31458 Alpha virt. eigenvalues -- 1.32622 1.39253 1.40185 1.50856 1.60250 Alpha virt. eigenvalues -- 1.69460 1.71242 1.78662 1.78940 1.82131 Alpha virt. eigenvalues -- 1.87936 1.91191 1.94000 1.96673 2.00740 Alpha virt. eigenvalues -- 2.05189 2.06903 2.17947 2.23871 2.25839 Alpha virt. eigenvalues -- 2.28359 2.31840 2.32920 2.33495 2.35609 Alpha virt. eigenvalues -- 2.39663 2.43767 2.44039 2.49239 2.52229 Alpha virt. eigenvalues -- 2.54005 2.55108 2.63112 2.70816 2.73893 Alpha virt. eigenvalues -- 2.75610 2.83086 2.85735 2.89906 2.97463 Alpha virt. eigenvalues -- 3.06097 3.10429 3.11389 3.25841 3.35648 Alpha virt. eigenvalues -- 3.40325 3.59173 3.63134 3.75790 3.98094 Alpha virt. eigenvalues -- 4.12962 4.17273 4.29816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.458457 -0.000073 -0.038047 -0.001077 -0.000145 0.000009 2 H -0.000073 0.478611 -0.030075 -0.005026 -0.027705 -0.004022 3 B -0.038047 -0.030075 3.512241 0.390730 0.002669 0.003691 4 H -0.001077 -0.005026 0.390730 0.779202 0.003787 -0.000152 5 B -0.000145 -0.027705 0.002669 0.003787 3.510098 0.392538 6 H 0.000009 -0.004022 0.003691 -0.000152 0.392538 0.770641 7 H -0.003445 0.000009 0.003921 -0.000105 0.003963 -0.000083 8 H -0.000103 -0.000123 0.000219 0.000014 -0.031793 0.000590 9 N 0.003579 0.002781 -0.004715 0.000125 0.447824 -0.039264 10 N 0.001519 0.339216 0.434630 -0.034191 0.460665 -0.038133 11 N 0.336221 0.002215 0.487627 -0.036779 -0.005230 0.000071 12 N -0.020802 0.000094 -0.064484 0.001851 -0.053708 0.002317 7 8 9 10 11 12 1 H -0.003445 -0.000103 0.003579 0.001519 0.336221 -0.020802 2 H 0.000009 -0.000123 0.002781 0.339216 0.002215 0.000094 3 B 0.003921 0.000219 -0.004715 0.434630 0.487627 -0.064484 4 H -0.000105 0.000014 0.000125 -0.034191 -0.036779 0.001851 5 B 0.003963 -0.031793 0.447824 0.460665 -0.005230 -0.053708 6 H -0.000083 0.000590 -0.039264 -0.038133 0.000071 0.002317 7 H 0.481789 -0.001660 -0.037436 -0.000143 -0.037802 0.336702 8 H -0.001660 0.497673 0.341224 -0.000828 0.004945 -0.062236 9 N -0.037436 0.341224 6.474434 -0.034473 -0.049695 0.219881 10 N -0.000143 -0.000828 -0.034473 6.342268 -0.027030 0.001108 11 N -0.037802 0.004945 -0.049695 -0.027030 6.510165 0.154788 12 N 0.336702 -0.062236 0.219881 0.001108 0.154788 6.802539 Mulliken charges: 1 1 H 0.263907 2 H 0.244099 3 B 0.301593 4 H -0.098381 5 B 0.297036 6 H -0.088204 7 H 0.254290 8 H 0.252079 9 N -0.324266 10 N -0.444608 11 N -0.339495 12 N -0.318050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 3 B 0.203213 5 B 0.208832 9 N -0.072187 10 N -0.200509 11 N -0.075589 12 N -0.063760 Electronic spatial extent (au): = 469.3182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6910 Y= 0.3249 Z= 1.0733 Tot= 2.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3517 YY= -35.8061 ZZ= -37.4658 XY= 0.4140 XZ= 0.8935 YZ= -2.3931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8562 YY= -2.5982 ZZ= -4.2579 XY= 0.4140 XZ= 0.8935 YZ= -2.3931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2143 YYY= 0.1461 ZZZ= 1.2605 XYY= 13.8789 XXY= 5.5213 XXZ= 0.4827 XZZ= 1.5408 YZZ= -2.3022 YYZ= 4.9828 XYZ= -1.5767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.7358 YYYY= -309.7965 ZZZZ= -38.1931 XXXY= -12.5622 XXXZ= -0.2098 YYYX= 9.4696 YYYZ= -11.2995 ZZZX= 1.1974 ZZZY= -3.0966 XXYY= -92.4657 XXZZ= -60.9655 YYZZ= -57.4392 XXYZ= -0.8191 YYXZ= 3.5047 ZZXY= -1.2916 N-N= 2.219880125245D+02 E-N=-1.078492649984D+03 KE= 2.697578504455D+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 -0.056734214 0.033843704 -0.000386801 2 1 -0.011168613 -0.061271808 -0.002858065 3 5 0.033778475 -0.014179420 0.000966495 4 1 0.009388815 -0.002251232 0.000586270 5 5 -0.002820917 0.030218187 -0.006433387 6 1 -0.010032627 0.000998377 0.005062462 7 1 0.017712798 0.097188364 -0.004794536 8 1 -0.020449439 -0.002580739 0.011632150 9 7 -0.004579086 -0.028616688 -0.002093011 10 7 0.000568823 0.087884081 -0.003683616 11 7 0.061337426 -0.019073905 0.004981237 12 7 -0.017001442 -0.122158921 -0.002979199 ------------------------------------------------------------------- Cartesian Forces: Max 0.122158921 RMS 0.036920942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098707159 RMS 0.021043104 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 --- 0.01362 0.01562 0.01817 0.02072 0.02285 Eigenvalues --- 0.02287 0.02287 0.02288 0.03915 0.11929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22682 0.26185 0.26185 Eigenvalues --- 0.26185 0.33709 0.33718 0.42121 0.42493 Eigenvalues --- 0.46412 0.46453 0.46466 0.46497 0.47688 RFO step: Lambda=-6.51913301D-02 EMin= 1.36178801D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.04237899 RMS(Int)= 0.00262630 Iteration 2 RMS(Cart)= 0.00250010 RMS(Int)= 0.00014723 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00014705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07809 -0.06506 0.00000 -0.11571 -0.11571 1.96239 R2 2.07825 -0.06231 0.00000 -0.11084 -0.11084 1.96740 R3 2.22988 0.00814 0.00000 0.01780 0.01780 2.24768 R4 2.63584 0.03958 0.00000 0.05426 0.05425 2.69009 R5 2.63697 0.00516 0.00000 0.00635 0.00637 2.64335 R6 2.22988 0.00817 0.00000 0.01787 0.01787 2.24775 R7 2.63584 0.03910 0.00000 0.05341 0.05339 2.68923 R8 2.63643 0.02492 0.00000 0.03513 0.03510 2.67152 R9 2.22988 -0.09871 0.00000 -0.21597 -0.21597 2.01390 R10 1.88973 0.02143 0.00000 0.02828 0.02828 1.91801 R11 2.63647 0.01449 0.00000 0.01876 0.01877 2.65524 R12 2.63562 0.01836 0.00000 0.02333 0.02336 2.65898 A1 2.09407 0.01066 0.00000 0.03082 0.03082 2.12490 A2 2.09482 -0.00096 0.00000 -0.00610 -0.00609 2.08873 A3 2.09429 -0.00969 0.00000 -0.02472 -0.02475 2.06954 A4 2.09420 -0.00645 0.00000 -0.02198 -0.02194 2.07226 A5 2.09459 0.00620 0.00000 0.01822 0.01825 2.11284 A6 2.09440 0.00025 0.00000 0.00376 0.00367 2.09807 A7 1.86401 0.00262 0.00000 0.01561 0.01532 1.87934 A8 2.09437 -0.00565 0.00000 -0.01069 -0.01084 2.08353 A9 1.86328 0.00632 0.00000 0.02908 0.02910 1.89238 A10 2.09459 -0.00016 0.00000 -0.00242 -0.00240 2.09219 A11 2.09411 0.00064 0.00000 0.00010 0.00013 2.09424 A12 2.09448 -0.00048 0.00000 0.00232 0.00224 2.09672 A13 2.09427 0.00428 0.00000 0.02101 0.02095 2.11523 A14 2.09462 -0.01939 0.00000 -0.05421 -0.05425 2.04037 A15 2.09429 0.01510 0.00000 0.03320 0.03317 2.12747 A16 2.09460 -0.00121 0.00000 -0.00115 -0.00118 2.09342 A17 2.09404 0.00074 0.00000 0.00505 0.00501 2.09905 A18 2.09455 0.00047 0.00000 -0.00389 -0.00392 2.09062 D1 0.00001 0.00023 0.00000 0.00145 0.00131 0.00132 D2 -3.14136 0.00110 0.00000 0.00982 0.00964 -3.13172 D3 -3.14158 0.00107 0.00000 0.00703 0.00707 -3.13452 D4 0.00023 0.00193 0.00000 0.01540 0.01540 0.01563 D5 0.00027 -0.00062 0.00000 -0.00524 -0.00560 -0.00534 D6 -3.14100 0.00131 0.00000 0.01136 0.01140 -3.12959 D7 -3.14132 -0.00145 0.00000 -0.01082 -0.01124 3.13062 D8 0.00060 0.00047 0.00000 0.00578 0.00577 0.00636 D9 -1.02125 0.00658 0.00000 0.04661 0.04648 -0.97477 D10 -3.14133 -0.00025 0.00000 0.00135 0.00125 -3.14008 D11 2.12034 0.00582 0.00000 0.04028 0.04015 2.16049 D12 0.00026 -0.00101 0.00000 -0.00498 -0.00508 -0.00482 D13 -0.00044 -0.00156 0.00000 -0.01375 -0.01387 -0.01431 D14 3.14094 -0.00242 0.00000 -0.02212 -0.02222 3.11872 D15 3.14116 -0.00079 0.00000 -0.00742 -0.00740 3.13376 D16 -0.00066 -0.00166 0.00000 -0.01580 -0.01574 -0.01640 D17 -3.14103 0.00485 0.00000 0.04075 0.04045 -3.10058 D18 0.00056 0.00341 0.00000 0.02614 0.02589 0.02646 D19 1.02172 -0.00015 0.00000 0.00213 0.00191 1.02362 D20 -2.11988 -0.00160 0.00000 -0.01249 -0.01265 -2.13252 D21 -0.00067 -0.00267 0.00000 -0.02457 -0.02498 -0.02564 D22 3.14093 -0.00123 0.00000 -0.00997 -0.01038 3.13055 D23 3.14060 -0.00459 0.00000 -0.04116 -0.04128 3.09932 D24 -0.00099 -0.00315 0.00000 -0.02656 -0.02668 -0.02767 Item Value Threshold Converged? Maximum Force 0.098707 0.000450 NO RMS Force 0.021043 0.000300 NO Maximum Displacement 0.176911 0.001800 NO RMS Displacement 0.043526 0.001200 NO Predicted change in Energy=-3.325110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.826721 -1.555632 0.034327 2 1 0 0.462577 2.468660 -0.010713 3 5 0 1.354924 0.522119 0.027146 4 1 0 2.486733 0.886287 0.060437 5 5 0 -1.060974 0.974680 -0.037582 6 1 0 -1.978735 1.731285 -0.045980 7 1 0 -0.440469 -2.377350 -0.080594 8 1 0 -1.927888 -0.628236 0.744501 9 7 0 -1.326794 -0.423319 -0.047240 10 7 0 0.271876 1.445169 -0.010644 11 7 0 1.067921 -0.846886 0.017584 12 7 0 -0.252812 -1.329254 -0.035655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.249452 0.000000 3 B 2.130655 2.141668 0.000000 4 H 2.529677 2.570248 1.189419 0.000000 5 B 3.840109 2.133989 2.458774 3.550162 0.000000 6 H 5.029092 2.550484 3.546930 4.545960 1.189456 7 H 2.414245 4.929928 3.412032 4.386312 3.409250 8 H 3.932111 3.984400 3.551728 4.717055 1.983062 9 N 3.351633 3.400990 2.844468 4.033566 1.423080 10 N 3.379996 1.041106 1.423533 2.285388 1.413710 11 N 1.038450 3.370474 1.398799 2.240258 2.802382 12 N 2.092989 3.864784 2.452823 3.524623 2.441566 6 7 8 9 10 6 H 0.000000 7 H 4.387293 0.000000 8 H 2.488933 2.439794 0.000000 9 N 2.251077 2.145908 1.014967 0.000000 10 N 2.268999 3.888956 3.115801 2.459336 0.000000 11 N 3.991631 2.151092 3.090484 2.432750 2.426521 12 N 3.513661 1.065711 1.976347 1.405094 2.823711 11 12 11 N 0.000000 12 N 1.407071 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.367360 1.965740 0.028841 2 1 0 -2.503344 0.212309 -0.002406 3 5 0 -0.653901 1.291800 0.029234 4 1 0 -1.127515 2.382231 0.066221 5 5 0 -0.866840 -1.156803 -0.038354 6 1 0 -1.529504 -2.144543 -0.045448 7 1 0 2.407662 -0.209414 -0.093858 8 1 0 0.816912 -1.862990 0.735479 9 7 0 0.550477 -1.283759 -0.054245 10 7 0 -1.466065 0.123241 -0.006893 11 7 0 0.736647 1.140911 0.013517 12 7 0 1.346389 -0.125867 -0.044269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4179987 5.0873914 2.6412456 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.8153818822 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= 4.19D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998740 -0.000421 -0.000339 -0.050174 Ang= -5.75 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.365817420 A.U. after 15 cycles NFock= 15 Conv=0.57D-09 -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 -0.025417577 0.012452336 0.000421361 2 1 -0.004950258 -0.026599331 -0.001697665 3 5 0.013422653 -0.007192311 -0.000173026 4 1 0.003151386 -0.001801516 0.000678434 5 5 0.002288552 0.012808577 -0.004219487 6 1 -0.004482829 -0.000739526 0.004452771 7 1 0.009205617 0.050585880 -0.004099110 8 1 -0.009024946 -0.000754464 0.002042209 9 7 -0.000672278 -0.010431999 0.004200887 10 7 -0.002456153 0.036920989 -0.004565604 11 7 0.026538131 -0.002873357 0.004394081 12 7 -0.007602297 -0.062375278 -0.001434851 ------------------------------------------------------------------- Cartesian Forces: Max 0.062375278 RMS 0.017444621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051198044 RMS 0.009779752 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= -3.54D-02 DEPred=-3.33D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5337D-01 Trust test= 1.07D+00 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01361 0.01563 0.01839 0.02065 0.02282 Eigenvalues --- 0.02286 0.02288 0.02288 0.03831 0.12009 Eigenvalues --- 0.15681 0.15999 0.15999 0.16000 0.16017 Eigenvalues --- 0.21865 0.22059 0.22644 0.23501 0.26185 Eigenvalues --- 0.26261 0.33649 0.34051 0.42176 0.42609 Eigenvalues --- 0.46218 0.46451 0.46455 0.47202 0.48136 RFO step: Lambda=-1.19009447D-03 EMin= 1.36086983D-02 Quartic linear search produced a step of 0.64178. Iteration 1 RMS(Cart)= 0.04169569 RMS(Int)= 0.00200382 Iteration 2 RMS(Cart)= 0.00158087 RMS(Int)= 0.00036348 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00036345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96239 -0.02706 -0.07426 0.01223 -0.06203 1.90035 R2 1.96740 -0.02706 -0.07114 0.00621 -0.06492 1.90248 R3 2.24768 0.00247 0.01142 -0.00854 0.00288 2.25056 R4 2.69009 0.01661 0.03482 -0.00268 0.03216 2.72225 R5 2.64335 -0.00009 0.00409 -0.00813 -0.00402 2.63933 R6 2.24775 0.00296 0.01147 -0.00557 0.00589 2.25364 R7 2.68923 0.01456 0.03426 -0.00907 0.02518 2.71441 R8 2.67152 0.00723 0.02252 -0.01329 0.00921 2.68073 R9 2.01390 -0.05120 -0.13861 -0.02905 -0.16766 1.84624 R10 1.91801 0.00709 0.01815 -0.00773 0.01043 1.92844 R11 2.65524 0.00540 0.01205 -0.00307 0.00898 2.66422 R12 2.65898 0.00619 0.01499 -0.00606 0.00891 2.66789 A1 2.12490 0.00506 0.01978 -0.00176 0.01817 2.14307 A2 2.08873 -0.00099 -0.00391 -0.00287 -0.00664 2.08209 A3 2.06954 -0.00407 -0.01588 0.00469 -0.01153 2.05801 A4 2.07226 -0.00414 -0.01408 -0.00690 -0.02081 2.05145 A5 2.11284 0.00340 0.01171 0.00384 0.01572 2.12856 A6 2.09807 0.00074 0.00236 0.00306 0.00504 2.10311 A7 1.87934 0.00186 0.00983 0.00348 0.01297 1.89230 A8 2.08353 -0.00216 -0.00696 0.00270 -0.00485 2.07868 A9 1.89238 0.00296 0.01867 -0.00883 0.01003 1.90241 A10 2.09219 0.00041 -0.00154 0.00510 0.00348 2.09567 A11 2.09424 0.00035 0.00008 0.00036 0.00036 2.09461 A12 2.09672 -0.00077 0.00144 -0.00572 -0.00487 2.09184 A13 2.11523 0.00458 0.01345 0.02067 0.03406 2.14929 A14 2.04037 -0.01151 -0.03482 -0.01986 -0.05462 1.98575 A15 2.12747 0.00690 0.02129 -0.00116 0.01956 2.14702 A16 2.09342 0.00035 -0.00076 0.00734 0.00668 2.10010 A17 2.09905 0.00038 0.00322 -0.00248 0.00079 2.09984 A18 2.09062 -0.00074 -0.00252 -0.00506 -0.00809 2.08253 D1 0.00132 0.00013 0.00084 0.00346 0.00412 0.00544 D2 -3.13172 0.00131 0.00619 0.03916 0.04511 -3.08661 D3 -3.13452 0.00056 0.00453 -0.01061 -0.00602 -3.14053 D4 0.01563 0.00173 0.00988 0.02509 0.03498 0.05060 D5 -0.00534 -0.00075 -0.00360 -0.01263 -0.01700 -0.02234 D6 -3.12959 0.00110 0.00732 0.01202 0.01967 -3.10992 D7 3.13062 -0.00115 -0.00721 0.00114 -0.00714 3.12348 D8 0.00636 0.00070 0.00370 0.02579 0.02953 0.03590 D9 -0.97477 0.00446 0.02983 0.01468 0.04428 -0.93049 D10 -3.14008 0.00037 0.00080 0.02168 0.02240 -3.11768 D11 2.16049 0.00387 0.02577 0.01326 0.03873 2.19922 D12 -0.00482 -0.00023 -0.00326 0.02027 0.01685 0.01203 D13 -0.01431 -0.00141 -0.00890 -0.01374 -0.02285 -0.03716 D14 3.11872 -0.00259 -0.01426 -0.04946 -0.06380 3.05492 D15 3.13376 -0.00078 -0.00475 -0.01225 -0.01691 3.11685 D16 -0.01640 -0.00195 -0.01010 -0.04797 -0.05786 -0.07426 D17 -3.10058 0.00384 0.02596 0.04645 0.07174 -3.02884 D18 0.02646 0.00257 0.01662 0.02973 0.04572 0.07218 D19 1.02362 0.00028 0.00122 0.04748 0.04839 1.07202 D20 -2.13252 -0.00100 -0.00812 0.03076 0.02237 -2.11016 D21 -0.02564 -0.00259 -0.01603 -0.04699 -0.06398 -0.08963 D22 3.13055 -0.00130 -0.00666 -0.03030 -0.03801 3.09254 D23 3.09932 -0.00421 -0.02649 -0.07026 -0.09677 3.00255 D24 -0.02767 -0.00293 -0.01712 -0.05357 -0.07080 -0.09847 Item Value Threshold Converged? Maximum Force 0.051198 0.000450 NO RMS Force 0.009780 0.000300 NO Maximum Displacement 0.151640 0.001800 NO RMS Displacement 0.041887 0.001200 NO Predicted change in Energy=-1.096604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.773554 -1.558940 0.077537 2 1 0 0.456244 2.445358 -0.062091 3 5 0 1.371999 0.522857 0.025119 4 1 0 2.510747 0.868552 0.070869 5 5 0 -1.059611 0.977116 -0.029623 6 1 0 -1.994440 1.716948 0.001660 7 1 0 -0.407334 -2.297106 -0.142571 8 1 0 -1.937506 -0.649447 0.754358 9 7 0 -1.329151 -0.433755 -0.036067 10 7 0 0.275956 1.455027 -0.045170 11 7 0 1.070431 -0.840729 0.044818 12 7 0 -0.247808 -1.338358 -0.043249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.217724 0.000000 3 B 2.120818 2.131249 0.000000 4 H 2.536970 2.593255 1.190943 0.000000 5 B 3.803930 2.110593 2.474283 3.573421 0.000000 6 H 4.993493 2.557439 3.572018 4.584896 1.192575 7 H 2.312922 4.821121 3.338613 4.310701 3.340472 8 H 3.880364 3.996804 3.585932 4.749572 2.007743 9 N 3.302382 3.387861 2.866193 4.056138 1.436402 10 N 3.367767 1.006749 1.440553 2.313376 1.418584 11 N 1.005623 3.344700 1.396674 2.235359 2.801282 12 N 2.036945 3.848708 2.468313 3.534558 2.453698 6 7 8 9 10 6 H 0.000000 7 H 4.318835 0.000000 8 H 2.483872 2.420886 0.000000 9 N 2.251567 2.081626 1.020485 0.000000 10 N 2.285933 3.815085 3.157130 2.478700 0.000000 11 N 3.992118 2.083252 3.096405 2.435193 2.431005 12 N 3.519607 0.976990 1.991446 1.409845 2.842065 11 12 11 N 0.000000 12 N 1.411788 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.268392 1.983716 0.060993 2 1 0 -2.487570 0.067302 -0.035489 3 5 0 -0.727552 1.267322 0.031672 4 1 0 -1.243405 2.339466 0.084094 5 5 0 -0.803742 -1.205171 -0.023549 6 1 0 -1.390870 -2.242523 0.014073 7 1 0 2.329971 -0.057856 -0.172762 8 1 0 0.947428 -1.823357 0.739526 9 7 0 0.631609 -1.254893 -0.046920 10 7 0 -1.481172 0.041192 -0.030430 11 7 0 0.666302 1.178678 0.034914 12 7 0 1.359335 -0.047478 -0.062000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3884334 5.0615852 2.6291035 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.7712217249 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= 4.32D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 -0.000138 -0.000456 -0.028312 Ang= -3.25 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.374148464 A.U. after 14 cycles NFock= 14 Conv=0.52D-09 -V/T= 2.0091 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 -0.001668020 -0.002515544 0.001622030 2 1 0.000294079 0.000831752 -0.001206105 3 5 0.003830255 -0.001664716 -0.000551451 4 1 0.001421403 -0.000642018 0.000881093 5 5 0.001550592 0.004000844 -0.003669644 6 1 -0.001982851 -0.000469017 0.003725796 7 1 -0.003485023 -0.021955494 -0.009706121 8 1 -0.005065730 0.000259704 -0.001106436 9 7 0.002552985 -0.004644922 0.006893893 10 7 -0.002946494 0.001515810 -0.004421476 11 7 0.002496316 0.005343660 0.001970843 12 7 0.003002488 0.019939942 0.005567580 ------------------------------------------------------------------- Cartesian Forces: Max 0.021955494 RMS 0.005968956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023101356 RMS 0.003677165 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= -8.33D-03 DEPred=-1.10D-02 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 8.4853D-01 9.0900D-01 Trust test= 7.60D-01 RLast= 3.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01312 0.01567 0.01866 0.02056 0.02246 Eigenvalues --- 0.02286 0.02291 0.02291 0.03746 0.12057 Eigenvalues --- 0.15448 0.15982 0.15987 0.15999 0.16010 Eigenvalues --- 0.21869 0.22024 0.22559 0.26180 0.26221 Eigenvalues --- 0.31687 0.33719 0.41891 0.42596 0.44779 Eigenvalues --- 0.45256 0.46447 0.46478 0.47472 0.48299 RFO step: Lambda=-5.76228148D-03 EMin= 1.31189584D-02 Quartic linear search produced a step of -0.05704. Iteration 1 RMS(Cart)= 0.05554069 RMS(Int)= 0.00313302 Iteration 2 RMS(Cart)= 0.00305956 RMS(Int)= 0.00052942 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00052923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90035 0.00068 0.00354 -0.01573 -0.01219 1.88816 R2 1.90248 0.00089 0.00370 -0.01526 -0.01156 1.89092 R3 2.25056 0.00121 -0.00016 0.00589 0.00572 2.25628 R4 2.72225 0.00504 -0.00183 0.01892 0.01696 2.73921 R5 2.63933 -0.00002 0.00023 0.00029 0.00045 2.63978 R6 2.25364 0.00136 -0.00034 0.00687 0.00653 2.26017 R7 2.71441 0.00398 -0.00144 0.01433 0.01299 2.72740 R8 2.68073 0.00199 -0.00053 0.00789 0.00728 2.68801 R9 1.84624 0.02310 0.00956 0.03602 0.04558 1.89183 R10 1.92844 0.00211 -0.00059 0.00733 0.00674 1.93518 R11 2.66422 0.00034 -0.00051 0.00229 0.00194 2.66616 R12 2.66789 0.00234 -0.00051 0.00698 0.00650 2.67439 A1 2.14307 0.00199 -0.00104 0.01513 0.01447 2.15754 A2 2.08209 -0.00039 0.00038 -0.00516 -0.00441 2.07768 A3 2.05801 -0.00159 0.00066 -0.00997 -0.01006 2.04796 A4 2.05145 -0.00202 0.00119 -0.01431 -0.01294 2.03852 A5 2.12856 0.00160 -0.00090 0.01480 0.01408 2.14264 A6 2.10311 0.00041 -0.00029 -0.00068 -0.00147 2.10164 A7 1.89230 0.00139 -0.00074 0.03583 0.03385 1.92615 A8 2.07868 -0.00098 0.00028 -0.00225 -0.00305 2.07563 A9 1.90241 0.00221 -0.00057 0.04026 0.03889 1.94130 A10 2.09567 -0.00009 -0.00020 -0.00093 -0.00121 2.09446 A11 2.09461 0.00016 -0.00002 0.00029 0.00019 2.09480 A12 2.09184 -0.00013 0.00028 -0.00188 -0.00275 2.08909 A13 2.14929 0.00181 -0.00194 0.01923 0.01720 2.16649 A14 1.98575 -0.00355 0.00312 -0.03096 -0.02781 1.95794 A15 2.14702 0.00170 -0.00112 0.00955 0.00753 2.15455 A16 2.10010 -0.00025 -0.00038 0.00130 -0.00033 2.09977 A17 2.09984 -0.00015 -0.00004 0.00165 0.00025 2.10008 A18 2.08253 0.00034 0.00046 -0.00653 -0.00780 2.07473 D1 0.00544 0.00013 -0.00024 0.00587 0.00554 0.01098 D2 -3.08661 0.00140 -0.00257 0.06420 0.06147 -3.02514 D3 -3.14053 0.00042 0.00034 0.00420 0.00459 -3.13594 D4 0.05060 0.00169 -0.00199 0.06253 0.06053 0.11113 D5 -0.02234 -0.00059 0.00097 -0.02109 -0.02055 -0.04288 D6 -3.10992 0.00060 -0.00112 0.03261 0.03165 -3.07827 D7 3.12348 -0.00088 0.00041 -0.01954 -0.01970 3.10378 D8 0.03590 0.00031 -0.00168 0.03417 0.03250 0.06839 D9 -0.93049 0.00376 -0.00253 0.11296 0.11039 -0.82010 D10 -3.11768 0.00019 -0.00128 0.02560 0.02401 -3.09367 D11 2.19922 0.00323 -0.00221 0.09537 0.09310 2.29232 D12 0.01203 -0.00035 -0.00096 0.00801 0.00672 0.01875 D13 -0.03716 -0.00099 0.00130 -0.04363 -0.04250 -0.07967 D14 3.05492 -0.00227 0.00364 -0.10196 -0.09849 2.95643 D15 3.11685 -0.00041 0.00096 -0.02504 -0.02395 3.09290 D16 -0.07426 -0.00169 0.00330 -0.08337 -0.07994 -0.15420 D17 -3.02884 0.00391 -0.00409 0.18672 0.18235 -2.84649 D18 0.07218 0.00229 -0.00261 0.08569 0.08288 0.15505 D19 1.07202 0.00073 -0.00276 0.10120 0.09796 1.16997 D20 -2.11016 -0.00090 -0.00128 0.00017 -0.00152 -2.11167 D21 -0.08963 -0.00310 0.00365 -0.16301 -0.15989 -0.24952 D22 3.09254 -0.00147 0.00217 -0.06198 -0.06039 3.03215 D23 3.00255 -0.00405 0.00552 -0.21084 -0.20538 2.79717 D24 -0.09847 -0.00242 0.00404 -0.10981 -0.10588 -0.20435 Item Value Threshold Converged? Maximum Force 0.023101 0.000450 NO RMS Force 0.003677 0.000300 NO Maximum Displacement 0.258683 0.001800 NO RMS Displacement 0.055985 0.001200 NO Predicted change in Energy=-3.275285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.752761 -1.560315 0.148567 2 1 0 0.458457 2.443129 -0.152624 3 5 0 1.384047 0.529062 0.028021 4 1 0 2.528580 0.864474 0.083794 5 5 0 -1.057194 0.982801 -0.014231 6 1 0 -2.000501 1.712682 0.074858 7 1 0 -0.393921 -2.296742 -0.279461 8 1 0 -1.970887 -0.664998 0.766857 9 7 0 -1.327314 -0.434851 0.004279 10 7 0 0.280172 1.460019 -0.098096 11 7 0 1.072058 -0.831030 0.092597 12 7 0 -0.243179 -1.336706 -0.038973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.218235 0.000000 3 B 2.125083 2.133777 0.000000 4 H 2.546703 2.614088 1.193971 0.000000 5 B 3.793388 2.109244 2.483410 3.589065 0.000000 6 H 4.980453 2.575223 3.585849 4.607831 1.196031 7 H 2.309496 4.817573 3.352742 4.320446 3.356439 8 H 3.879359 4.050631 3.636927 4.801152 2.039651 9 N 3.282430 3.390629 2.877702 4.069704 1.443276 10 N 3.369240 1.000632 1.449527 2.333044 1.422434 11 N 0.999173 3.340173 1.396909 2.235233 2.799126 12 N 2.017163 3.846085 2.476579 3.541598 2.458322 6 7 8 9 10 6 H 0.000000 7 H 4.333834 0.000000 8 H 2.476510 2.498838 0.000000 9 N 2.251679 2.101992 1.024051 0.000000 10 N 2.301135 3.821066 3.214205 2.486971 0.000000 11 N 3.988910 2.106141 3.121170 2.433463 2.431533 12 N 3.521350 1.001112 2.021269 1.410873 2.845886 11 12 11 N 0.000000 12 N 1.415227 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.162062 2.032146 0.109750 2 1 0 -2.484638 -0.077904 -0.097060 3 5 0 -0.804900 1.230758 0.040376 4 1 0 -1.372682 2.278649 0.111900 5 5 0 -0.734247 -1.251221 -0.005591 6 1 0 -1.246041 -2.327415 0.096211 7 1 0 2.323349 0.089622 -0.350452 8 1 0 1.089230 -1.797046 0.727336 9 7 0 0.708468 -1.215997 -0.025048 10 7 0 -1.484957 -0.044674 -0.068818 11 7 0 0.591618 1.212871 0.068179 12 7 0 1.359794 0.034122 -0.084543 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3609860 5.0312128 2.6207803 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.1849506265 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= 4.42D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 -0.000528 -0.000473 -0.029553 Ang= -3.39 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.378912413 A.U. after 14 cycles NFock= 14 Conv=0.64D-09 -V/T= 2.0095 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 0.004655702 -0.005258987 0.003882569 2 1 0.001218737 0.006472453 -0.000731866 3 5 -0.001065154 0.001216443 -0.002575230 4 1 -0.000568980 0.000009968 0.001528176 5 5 -0.000798805 -0.002704351 -0.002436263 6 1 0.000185784 -0.000364406 0.002407186 7 1 0.001207584 0.002874672 -0.010648329 8 1 0.000553059 -0.000660568 -0.002346808 9 7 0.005182914 0.002053774 0.004182970 10 7 -0.000998838 -0.008315624 -0.003365262 11 7 -0.004332597 0.003732206 -0.002982580 12 7 -0.005239405 0.000944422 0.013085438 ------------------------------------------------------------------- Cartesian Forces: Max 0.013085438 RMS 0.004218517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007227704 RMS 0.002243190 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.76D-03 DEPred=-3.28D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 1.4270D+00 1.3085D+00 Trust test= 1.45D+00 RLast= 4.36D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.01712 0.01882 0.02086 0.02213 Eigenvalues --- 0.02298 0.02305 0.02382 0.03549 0.12519 Eigenvalues --- 0.15787 0.15915 0.15947 0.15987 0.16097 Eigenvalues --- 0.21988 0.22155 0.22599 0.26181 0.26277 Eigenvalues --- 0.33704 0.37575 0.41979 0.42326 0.44394 Eigenvalues --- 0.46311 0.46449 0.47163 0.47814 0.78214 RFO step: Lambda=-1.08056358D-02 EMin= 2.07728198D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10280858 RMS(Int)= 0.11171233 Iteration 2 RMS(Cart)= 0.04858084 RMS(Int)= 0.05418107 Iteration 3 RMS(Cart)= 0.03932474 RMS(Int)= 0.00934656 Iteration 4 RMS(Cart)= 0.00293188 RMS(Int)= 0.00867921 Iteration 5 RMS(Cart)= 0.00000949 RMS(Int)= 0.00867919 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.00867919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88816 0.00723 -0.02438 0.02537 0.00099 1.88916 R2 1.89092 0.00662 -0.02312 0.02282 -0.00030 1.89062 R3 2.25628 -0.00047 0.01145 -0.00167 0.00978 2.26605 R4 2.73921 -0.00129 0.03392 -0.00038 0.03028 2.76949 R5 2.63978 0.00023 0.00089 0.00204 0.00242 2.64219 R6 2.26017 -0.00019 0.01306 0.00002 0.01309 2.27326 R7 2.72740 -0.00409 0.02598 -0.01137 0.01544 2.74284 R8 2.68801 -0.00092 0.01455 -0.00139 0.01029 2.69830 R9 1.89183 -0.00038 0.09117 -0.01969 0.07148 1.96330 R10 1.93518 -0.00195 0.01347 -0.00463 0.00884 1.94402 R11 2.66616 -0.00494 0.00389 -0.01597 -0.00841 2.65776 R12 2.67439 -0.00087 0.01300 -0.00093 0.01434 2.68874 A1 2.15754 -0.00009 0.02893 0.00030 0.03225 2.18979 A2 2.07768 0.00003 -0.00883 -0.00111 -0.00686 2.07082 A3 2.04796 0.00006 -0.02011 0.00068 -0.02592 2.02204 A4 2.03852 -0.00004 -0.02588 -0.00041 -0.02492 2.01360 A5 2.14264 0.00056 0.02816 0.00804 0.03721 2.17985 A6 2.10164 -0.00053 -0.00294 -0.00784 -0.01437 2.08727 A7 1.92615 0.00199 0.06770 0.04113 0.09581 2.02196 A8 2.07563 0.00143 -0.00609 0.00947 -0.00194 2.07369 A9 1.94130 -0.00158 0.07779 -0.00137 0.06538 2.00668 A10 2.09446 0.00002 -0.00242 -0.00124 -0.00458 2.08988 A11 2.09480 0.00012 0.00038 -0.00039 -0.00093 2.09386 A12 2.08909 -0.00027 -0.00551 -0.00405 -0.02427 2.06482 A13 2.16649 0.00080 0.03440 0.00665 0.03946 2.20596 A14 1.95794 0.00101 -0.05563 0.00266 -0.05384 1.90410 A15 2.15455 -0.00181 0.01505 -0.00815 0.00442 2.15897 A16 2.09977 -0.00020 -0.00065 -0.00978 -0.04566 2.05412 A17 2.10008 -0.00107 0.00049 -0.01715 -0.05329 2.04680 A18 2.07473 0.00077 -0.01560 -0.00301 -0.04259 2.03214 D1 0.01098 0.00029 0.01107 0.01798 0.02941 0.04039 D2 -3.02514 0.00172 0.12295 0.07966 0.20352 -2.82162 D3 -3.13594 -0.00021 0.00918 -0.01017 -0.00120 -3.13715 D4 0.11113 0.00123 0.12106 0.05151 0.17291 0.28404 D5 -0.04288 -0.00044 -0.04109 -0.01084 -0.05342 -0.09631 D6 -3.07827 -0.00053 0.06330 -0.02568 0.04038 -3.03789 D7 3.10378 0.00003 -0.03939 0.01596 -0.02514 3.07864 D8 0.06839 -0.00005 0.06500 0.00113 0.06866 0.13705 D9 -0.82010 0.00179 0.22078 0.08161 0.30293 -0.51717 D10 -3.09367 0.00069 0.04803 0.03191 0.07516 -3.01851 D11 2.29232 0.00151 0.18620 0.07407 0.26037 2.55268 D12 0.01875 0.00042 0.01345 0.02437 0.03259 0.05134 D13 -0.07967 -0.00041 -0.08500 -0.01128 -0.09773 -0.17740 D14 2.95643 -0.00185 -0.19698 -0.07302 -0.27248 2.68395 D15 3.09290 -0.00011 -0.04791 -0.00311 -0.04965 3.04324 D16 -0.15420 -0.00155 -0.15988 -0.06485 -0.22440 -0.37860 D17 -2.84649 0.00519 0.36470 0.27220 0.63206 -2.21443 D18 0.15505 0.00109 0.16575 0.02835 0.19644 0.35150 D19 1.16997 0.00246 0.19591 0.20289 0.39207 1.56204 D20 -2.11167 -0.00164 -0.00303 -0.04096 -0.04355 -2.15522 D21 -0.24952 -0.00525 -0.31979 -0.29793 -0.61511 -0.86463 D22 3.03215 -0.00122 -0.12078 -0.05464 -0.18199 2.85016 D23 2.79717 -0.00516 -0.41077 -0.28435 -0.69027 2.10690 D24 -0.20435 -0.00113 -0.21176 -0.04106 -0.25715 -0.46149 Item Value Threshold Converged? Maximum Force 0.007228 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.788223 0.001800 NO RMS Displacement 0.173572 0.001200 NO Predicted change in Energy=-1.160928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.699072 -1.571570 0.375165 2 1 0 0.451247 2.400492 -0.418421 3 5 0 1.395955 0.525366 0.023138 4 1 0 2.544193 0.853558 0.131707 5 5 0 -1.046781 0.977276 0.025855 6 1 0 -1.979228 1.695568 0.274253 7 1 0 -0.332724 -2.111052 -0.696570 8 1 0 -2.032164 -0.719332 0.811715 9 7 0 -1.313328 -0.445786 0.128538 10 7 0 0.277077 1.427645 -0.262940 11 7 0 1.060945 -0.817516 0.221561 12 7 0 -0.241182 -1.347126 0.001588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.238411 0.000000 3 B 2.147776 2.145588 0.000000 4 H 2.579680 2.660088 1.199144 0.000000 5 B 3.762757 2.113531 2.484188 3.594663 0.000000 6 H 4.920799 2.623724 3.581102 4.603329 1.202956 7 H 2.359629 4.587593 3.233730 4.213265 3.251084 8 H 3.852143 4.172993 3.731371 4.886659 2.113536 9 N 3.225332 3.393256 2.880010 4.070475 1.451446 10 N 3.380020 1.000471 1.465550 2.371737 1.427878 11 N 0.999699 3.337197 1.398189 2.236199 2.775264 12 N 1.988597 3.834125 2.487350 3.552218 2.460168 6 7 8 9 10 6 H 0.000000 7 H 4.259557 0.000000 8 H 2.474552 2.664565 0.000000 9 N 2.247232 2.101309 1.028729 0.000000 10 N 2.334796 3.616941 3.331214 2.488450 0.000000 11 N 3.944746 2.111519 3.150436 2.404997 2.426919 12 N 3.514703 1.038935 2.063504 1.406424 2.835123 11 12 11 N 0.000000 12 N 1.422818 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 0.884066 2.137057 0.258029 2 1 0 -2.431230 -0.454256 -0.249943 3 5 0 -0.987673 1.101670 0.064358 4 1 0 -1.694153 2.057467 0.223376 5 5 0 -0.536166 -1.341093 0.048838 6 1 0 -0.851758 -2.466821 0.332103 7 1 0 2.024710 0.424447 -0.896852 8 1 0 1.457955 -1.648881 0.677950 9 7 0 0.891617 -1.080488 0.034153 10 7 0 -1.451136 -0.267943 -0.174802 11 7 0 0.397663 1.270391 0.149861 12 7 0 1.337513 0.242055 -0.139304 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3366042 4.9987101 2.6528175 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8066847550 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= 4.69D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997028 -0.000905 -0.004047 -0.076934 Ang= -8.84 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.394391401 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.0101 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 0.007949312 -0.001926017 0.007981909 2 1 0.001269410 0.007164550 0.000596394 3 5 -0.008813131 0.007309233 -0.006449157 4 1 -0.003822027 0.002153974 0.000756293 5 5 -0.009850042 -0.014926557 0.002296739 6 1 0.003829575 0.000800438 -0.002206484 7 1 0.004504871 0.029717820 0.000545694 8 1 0.010874281 -0.002237679 -0.004955463 9 7 0.007892335 0.020669721 -0.003969727 10 7 0.008011195 -0.014791077 0.001891209 11 7 -0.010349343 -0.005432694 -0.014334194 12 7 -0.011496437 -0.028501712 0.017846786 ------------------------------------------------------------------- Cartesian Forces: Max 0.029717820 RMS 0.010762821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022609950 RMS 0.006165893 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.55D-02 DEPred=-1.16D-02 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.40D+00 DXNew= 2.2006D+00 4.2096D+00 Trust test= 1.33D+00 RLast= 1.40D+00 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.83753 0.00021 0.01893 0.02034 0.02150 Eigenvalues --- 0.02310 0.02389 0.02418 0.02766 0.07215 Eigenvalues --- 0.13082 0.14258 0.15409 0.15848 0.15979 Eigenvalues --- 0.18516 0.21531 0.22183 0.25565 0.26186 Eigenvalues --- 0.28925 0.33702 0.37699 0.41579 0.42522 Eigenvalues --- 0.44431 0.46191 0.46672 0.47660 0.49415 RFO step: Lambda=-1.83848867D+00 EMin=-1.83753425D+00 I= 1 Eig= -1.84D+00 Dot1= 2.51D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.51D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.34D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08189612 RMS(Int)= 0.01817559 Iteration 2 RMS(Cart)= 0.01721162 RMS(Int)= 0.00186435 Iteration 3 RMS(Cart)= 0.00011756 RMS(Int)= 0.00185992 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00185992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88916 0.00775 0.00000 -0.00731 -0.00731 1.88184 R2 1.89062 0.00710 0.00000 -0.00537 -0.00537 1.88525 R3 2.26605 -0.00300 0.00000 -0.04223 -0.04223 2.22383 R4 2.76949 -0.01329 0.00000 -0.18715 -0.18839 2.58110 R5 2.64219 0.00357 0.00000 0.05761 0.05776 2.69996 R6 2.27326 -0.00295 0.00000 -0.04708 -0.04708 2.22617 R7 2.74284 -0.01708 0.00000 -0.20002 -0.19996 2.54287 R8 2.69830 -0.00269 0.00000 -0.02416 -0.02585 2.67244 R9 1.96330 -0.02261 0.00000 -0.32104 -0.32104 1.64227 R10 1.94402 -0.01030 0.00000 -0.13006 -0.13006 1.81395 R11 2.65776 -0.00706 0.00000 -0.01979 -0.01827 2.63949 R12 2.68874 -0.00569 0.00000 -0.07325 -0.07205 2.61669 A1 2.18979 -0.00490 0.00000 -0.08914 -0.08845 2.10134 A2 2.07082 0.00156 0.00000 0.02813 0.02865 2.09947 A3 2.02204 0.00330 0.00000 0.06064 0.05943 2.08146 A4 2.01360 0.00527 0.00000 0.09837 0.09895 2.11255 A5 2.17985 -0.00185 0.00000 -0.04497 -0.04436 2.13549 A6 2.08727 -0.00337 0.00000 -0.05232 -0.05363 2.03364 A7 2.02196 0.00288 0.00000 0.01599 0.01636 2.03831 A8 2.07369 0.00794 0.00000 0.11652 0.11886 2.19255 A9 2.00668 -0.00959 0.00000 -0.13583 -0.13656 1.87012 A10 2.08988 -0.00017 0.00000 -0.00213 -0.00108 2.08881 A11 2.09386 -0.00042 0.00000 -0.00917 -0.00814 2.08573 A12 2.06482 0.00042 0.00000 0.01577 0.01376 2.07858 A13 2.20596 -0.00190 0.00000 -0.05288 -0.05410 2.15186 A14 1.90410 0.00798 0.00000 0.12262 0.12232 2.02642 A15 2.15897 -0.00573 0.00000 -0.06290 -0.06205 2.09691 A16 2.05412 -0.00240 0.00000 -0.03088 -0.03488 2.01924 A17 2.04680 -0.00243 0.00000 -0.01688 -0.02375 2.02304 A18 2.03214 -0.00164 0.00000 -0.03949 -0.04109 1.99104 D1 0.04039 0.00030 0.00000 -0.00083 -0.00172 0.03867 D2 -2.82162 0.00101 0.00000 -0.01704 -0.01914 -2.84075 D3 -3.13715 -0.00101 0.00000 -0.01224 -0.01142 3.13462 D4 0.28404 -0.00030 0.00000 -0.02845 -0.02884 0.25520 D5 -0.09631 0.00078 0.00000 0.02432 0.02198 -0.07432 D6 -3.03789 -0.00254 0.00000 -0.03644 -0.03712 -3.07502 D7 3.07864 0.00215 0.00000 0.03754 0.03422 3.11286 D8 0.13705 -0.00117 0.00000 -0.02323 -0.02489 0.11217 D9 -0.51717 -0.00070 0.00000 -0.05067 -0.04992 -0.56709 D10 -3.01851 0.00094 0.00000 0.00506 0.00471 -3.01380 D11 2.55268 -0.00015 0.00000 -0.03668 -0.03573 2.51696 D12 0.05134 0.00148 0.00000 0.01906 0.01891 0.07025 D13 -0.17740 0.00149 0.00000 0.03832 0.03794 -0.13946 D14 2.68395 0.00082 0.00000 0.05574 0.05648 2.74043 D15 3.04324 0.00059 0.00000 0.01671 0.01726 3.06050 D16 -0.37860 -0.00008 0.00000 0.03413 0.03580 -0.34280 D17 -2.21443 0.00975 0.00000 0.08319 0.07880 -2.13563 D18 0.35150 -0.00223 0.00000 -0.07305 -0.07406 0.27744 D19 1.56204 0.00704 0.00000 0.08600 0.08516 1.64720 D20 -2.15522 -0.00493 0.00000 -0.07025 -0.06770 -2.22292 D21 -0.86463 -0.01003 0.00000 -0.09461 -0.09605 -0.96069 D22 2.85016 0.00189 0.00000 0.06564 0.06092 2.91108 D23 2.10690 -0.00793 0.00000 -0.05712 -0.05709 2.04981 D24 -0.46149 0.00399 0.00000 0.10313 0.09988 -0.36161 Item Value Threshold Converged? Maximum Force 0.022610 0.000450 NO RMS Force 0.006166 0.000300 NO Maximum Displacement 0.290834 0.001800 NO RMS Displacement 0.089644 0.001200 NO Predicted change in Energy=-3.553574D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.736175 -1.568773 0.363716 2 1 0 0.461597 2.333686 -0.361269 3 5 0 1.307370 0.501717 0.011308 4 1 0 2.409624 0.904108 0.100595 5 5 0 -1.049298 0.937346 0.028945 6 1 0 -1.927451 1.696315 0.230420 7 1 0 -0.353746 -1.957149 -0.607214 8 1 0 -1.898411 -0.696157 0.741022 9 7 0 -1.249880 -0.391222 0.102401 10 7 0 0.274589 1.362772 -0.228521 11 7 0 1.028448 -0.885584 0.208636 12 7 0 -0.255935 -1.369537 0.025551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.168853 0.000000 3 B 2.143594 2.051890 0.000000 4 H 2.576413 2.460044 1.176799 0.000000 5 B 3.761857 2.094000 2.396658 3.459824 0.000000 6 H 4.909249 2.542418 3.455306 4.410745 1.178040 7 H 2.336945 4.374533 3.031155 4.040298 3.044108 8 H 3.756864 3.995576 3.499202 4.640060 1.973925 9 N 3.220472 3.251041 2.710197 3.881991 1.345631 10 N 3.328804 0.997631 1.365859 2.208408 1.414197 11 N 0.995828 3.318103 1.428755 2.263254 2.769909 12 N 2.030407 3.791878 2.438384 3.504325 2.439497 6 7 8 9 10 6 H 0.000000 7 H 4.065216 0.000000 8 H 2.446525 2.407037 0.000000 9 N 2.198477 1.938746 0.959903 0.000000 10 N 2.273952 3.400013 3.146606 2.347341 0.000000 11 N 3.924795 1.929850 2.980909 2.333765 2.411331 12 N 3.497912 0.869049 1.913914 1.396758 2.794909 11 12 11 N 0.000000 12 N 1.384691 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.624738 1.669140 0.244045 2 1 0 -2.363939 0.541936 -0.202269 3 5 0 -0.480362 1.317636 0.044059 4 1 0 -0.835874 2.430578 0.184859 5 5 0 -0.995730 -1.022945 0.050681 6 1 0 -1.767434 -1.879305 0.293375 7 1 0 1.864392 -0.411249 -0.793193 8 1 0 0.656565 -1.941440 0.618719 9 7 0 0.326719 -1.269467 0.017831 10 7 0 -1.392883 0.319686 -0.148223 11 7 0 0.907318 0.988203 0.128689 12 7 0 1.330562 -0.307438 -0.115332 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7285176 5.2349469 2.7961251 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.6508255310 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= 4.24D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979321 0.001651 -0.000577 0.202304 Ang= 23.34 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.362480597 A.U. after 15 cycles NFock= 15 Conv=0.23D-09 -V/T= 2.0059 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 0.002822105 -0.009941568 0.008210277 2 1 0.002419066 0.009433475 -0.000443805 3 5 0.038802138 -0.042790459 0.007060038 4 1 0.011120963 -0.001137174 0.002276440 5 5 0.009632051 0.048298753 -0.008566907 6 1 -0.007690834 0.003489157 0.002567277 7 1 -0.021753012 -0.122081943 -0.160670610 8 1 -0.045145359 -0.015291187 0.031812912 9 7 0.006766059 -0.046361869 -0.017172431 10 7 -0.028862196 0.035354878 -0.014942912 11 7 0.021306758 0.039326473 -0.012703085 12 7 0.010582262 0.101701465 0.162572807 ------------------------------------------------------------------- Cartesian Forces: Max 0.162572807 RMS 0.051284158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.201984908 RMS 0.031932553 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73486. Iteration 1 RMS(Cart)= 0.06392006 RMS(Int)= 0.00518076 Iteration 2 RMS(Cart)= 0.00467015 RMS(Int)= 0.00036486 Iteration 3 RMS(Cart)= 0.00002851 RMS(Int)= 0.00036322 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88184 0.01010 0.00538 0.00000 0.00538 1.88722 R2 1.88525 0.00969 0.00394 0.00000 0.00394 1.88919 R3 2.22383 0.01020 0.03103 0.00000 0.03103 2.25486 R4 2.58110 0.05713 0.13844 0.00000 0.13868 2.71978 R5 2.69996 -0.00829 -0.04245 0.00000 -0.04250 2.65746 R6 2.22617 0.00842 0.03460 0.00000 0.03460 2.26077 R7 2.54287 0.06518 0.14694 0.00000 0.14695 2.68983 R8 2.67244 0.02123 0.01900 0.00000 0.01934 2.69179 R9 1.64227 0.20198 0.23592 0.00000 0.23592 1.87818 R10 1.81395 0.05652 0.09558 0.00000 0.09558 1.90953 R11 2.63949 0.01361 0.01342 0.00000 0.01311 2.65260 R12 2.61669 0.03344 0.05295 0.00000 0.05271 2.66939 A1 2.10134 0.00789 0.06500 0.00000 0.06487 2.16621 A2 2.09947 -0.00344 -0.02106 0.00000 -0.02116 2.07832 A3 2.08146 -0.00444 -0.04367 0.00000 -0.04344 2.03802 A4 2.11255 -0.00566 -0.07272 0.00000 -0.07284 2.03972 A5 2.13549 0.00020 0.03260 0.00000 0.03247 2.16796 A6 2.03364 0.00544 0.03941 0.00000 0.03968 2.07332 A7 2.03831 0.00490 -0.01202 0.00000 -0.01207 2.02624 A8 2.19255 -0.01718 -0.08734 0.00000 -0.08786 2.10468 A9 1.87012 0.01169 0.10035 0.00000 0.10052 1.97065 A10 2.08881 0.00161 0.00079 0.00000 0.00058 2.08939 A11 2.08573 0.00226 0.00598 0.00000 0.00578 2.09150 A12 2.07858 -0.00383 -0.01011 0.00000 -0.00971 2.06887 A13 2.15186 -0.00244 0.03975 0.00000 0.04002 2.19188 A14 2.02642 -0.01114 -0.08989 0.00000 -0.08985 1.93657 A15 2.09691 0.01381 0.04560 0.00000 0.04542 2.14233 A16 2.01924 -0.00576 0.02563 0.00000 0.02645 2.04569 A17 2.02304 -0.00551 0.01746 0.00000 0.01876 2.04180 A18 1.99104 0.00702 0.03020 0.00000 0.03056 2.02160 D1 0.03867 0.00017 0.00126 0.00000 0.00143 0.04009 D2 -2.84075 -0.00033 0.01406 0.00000 0.01447 -2.82629 D3 3.13462 0.00043 0.00839 0.00000 0.00823 -3.14034 D4 0.25520 -0.00007 0.02119 0.00000 0.02126 0.27647 D5 -0.07432 -0.00007 -0.01616 0.00000 -0.01572 -0.09004 D6 -3.07502 -0.00133 0.02728 0.00000 0.02744 -3.04757 D7 3.11286 -0.00063 -0.02515 0.00000 -0.02451 3.08835 D8 0.11217 -0.00190 0.01829 0.00000 0.01865 0.13081 D9 -0.56709 0.00401 0.03669 0.00000 0.03653 -0.53056 D10 -3.01380 -0.00016 -0.00346 0.00000 -0.00341 -3.01721 D11 2.51696 0.00377 0.02625 0.00000 0.02607 2.54302 D12 0.07025 -0.00040 -0.01389 0.00000 -0.01388 0.05637 D13 -0.13946 0.00101 -0.02788 0.00000 -0.02781 -0.16727 D14 2.74043 0.00141 -0.04151 0.00000 -0.04166 2.69877 D15 3.06050 0.00146 -0.01268 0.00000 -0.01280 3.04770 D16 -0.34280 0.00185 -0.02631 0.00000 -0.02665 -0.36945 D17 -2.13563 0.00569 -0.05791 0.00000 -0.05707 -2.19270 D18 0.27744 -0.00174 0.05442 0.00000 0.05468 0.33211 D19 1.64720 0.00280 -0.06258 0.00000 -0.06245 1.58475 D20 -2.22292 -0.00463 0.04975 0.00000 0.04930 -2.17362 D21 -0.96069 -0.01026 0.07059 0.00000 0.07094 -0.88975 D22 2.91108 -0.00272 -0.04477 0.00000 -0.04386 2.86722 D23 2.04981 -0.00858 0.04195 0.00000 0.04197 2.09178 D24 -0.36161 -0.00104 -0.07340 0.00000 -0.07283 -0.43444 Item Value Threshold Converged? Maximum Force 0.201985 0.000450 NO RMS Force 0.031933 0.000300 NO Maximum Displacement 0.212566 0.001800 NO RMS Displacement 0.065966 0.001200 NO Predicted change in Energy=-1.056095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.710137 -1.571534 0.373688 2 1 0 0.453835 2.382827 -0.403458 3 5 0 1.372584 0.518996 0.019906 4 1 0 2.509029 0.867761 0.123007 5 5 0 -1.047882 0.966805 0.026728 6 1 0 -1.966113 1.696612 0.262280 7 1 0 -0.339122 -2.069634 -0.674374 8 1 0 -1.996975 -0.713823 0.792994 9 7 0 -1.296848 -0.431453 0.121309 10 7 0 0.276308 1.410444 -0.253825 11 7 0 1.052720 -0.835871 0.218928 12 7 0 -0.244592 -1.353607 0.008406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.221282 0.000000 3 B 2.146955 2.120661 0.000000 4 H 2.578998 2.606993 1.193219 0.000000 5 B 3.764334 2.108396 2.461551 3.559592 0.000000 6 H 4.920162 2.601970 3.548581 4.553382 1.196349 7 H 2.354995 4.530628 3.180090 4.168461 3.195911 8 H 3.828076 4.126404 3.670346 4.822278 2.076644 9 N 3.225746 3.355659 2.835402 4.021524 1.423396 10 N 3.367762 0.999718 1.439246 2.328421 1.424431 11 N 0.998673 3.332574 1.406267 2.243301 2.774726 12 N 2.000471 3.823398 2.474274 3.539779 2.455590 6 7 8 9 10 6 H 0.000000 7 H 4.208210 0.000000 8 H 2.468361 2.596126 0.000000 9 N 2.235274 2.057665 1.010480 0.000000 10 N 2.318773 3.559011 3.282705 2.451149 0.000000 11 N 3.940647 2.063343 3.105654 2.386116 2.423270 12 N 3.511684 0.993891 2.023796 1.403694 2.824903 11 12 11 N 0.000000 12 N 1.412582 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.158225 2.008359 0.255167 2 1 0 -2.458146 -0.112621 -0.237295 3 5 0 -0.823014 1.204965 0.058533 4 1 0 -1.410701 2.231981 0.212270 5 5 0 -0.708730 -1.253916 0.049631 6 1 0 -1.190063 -2.314725 0.322130 7 1 0 2.021410 0.128934 -0.871186 8 1 0 1.199441 -1.797764 0.662461 9 7 0 0.712524 -1.178476 0.029638 10 7 0 -1.462007 -0.064654 -0.167705 11 7 0 0.580615 1.201219 0.144541 12 7 0 1.360090 0.056281 -0.132811 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4178348 5.0746341 2.6892566 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.5151039637 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= 4.57D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997611 0.000477 -0.000100 0.069081 Ang= 7.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990958 -0.001162 0.000501 -0.134168 Ang= -15.42 deg. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.397776700 A.U. after 11 cycles NFock= 11 Conv=0.91D-09 -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 0.006432960 -0.003998304 0.007979123 2 1 0.001606482 0.007751366 0.000311326 3 5 0.000682962 -0.003879637 -0.003265070 4 1 -0.000162417 0.001226381 0.001189533 5 5 -0.004996127 -0.002628658 -0.000398756 6 1 0.000911327 0.001308321 -0.000935248 7 1 0.000723746 0.002359455 -0.025259530 8 1 -0.001912879 -0.004330717 0.002862413 9 7 0.006762614 0.006289519 -0.005707208 10 7 0.000735203 -0.004189808 -0.002041326 11 7 -0.002575817 0.006758366 -0.014019420 12 7 -0.008208055 -0.006666285 0.039284164 ------------------------------------------------------------------- Cartesian Forces: Max 0.039284164 RMS 0.009078588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015584754 RMS 0.003948403 Search for a local minimum. Step number 7 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 6 5 7 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.01882 0.02029 0.02153 0.02310 Eigenvalues --- 0.02383 0.02413 0.02756 0.06420 0.12840 Eigenvalues --- 0.14146 0.15417 0.15604 0.15928 0.16202 Eigenvalues --- 0.21528 0.21964 0.22278 0.26158 0.26282 Eigenvalues --- 0.33699 0.37699 0.39160 0.41743 0.43039 Eigenvalues --- 0.45249 0.46282 0.46812 0.48070 0.55410 RFO step: Lambda=-1.49938791D-02 EMin= 2.69194569D-04 Quartic linear search produced a step of -0.01248. Iteration 1 RMS(Cart)= 0.07198675 RMS(Int)= 0.05452057 Iteration 2 RMS(Cart)= 0.04180839 RMS(Int)= 0.00693940 Iteration 3 RMS(Cart)= 0.00373342 RMS(Int)= 0.00540729 Iteration 4 RMS(Cart)= 0.00002611 RMS(Int)= 0.00540714 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00540714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88722 0.00842 0.00002 0.02775 0.02777 1.91499 R2 1.88919 0.00778 0.00002 0.02475 0.02477 1.91396 R3 2.25486 0.00031 0.00014 0.00237 0.00251 2.25736 R4 2.71978 0.00131 0.00062 -0.00934 -0.01064 2.70914 R5 2.65746 -0.00016 -0.00019 0.00965 0.00900 2.66646 R6 2.26077 -0.00009 0.00016 0.00286 0.00302 2.26379 R7 2.68983 0.00004 0.00066 -0.02309 -0.02192 2.66791 R8 2.69179 0.00310 0.00008 0.00705 0.00603 2.69781 R9 1.87818 0.01558 0.00106 0.02288 0.02394 1.90212 R10 1.90953 0.00444 0.00043 -0.00642 -0.00599 1.90354 R11 2.65260 -0.00153 0.00006 -0.01513 -0.01343 2.63916 R12 2.66939 0.00361 0.00024 0.00552 0.00716 2.67655 A1 2.16621 -0.00175 0.00029 0.00680 0.00748 2.17369 A2 2.07832 0.00043 -0.00009 -0.00127 -0.00073 2.07759 A3 2.03802 0.00129 -0.00020 -0.00671 -0.00853 2.02949 A4 2.03972 0.00235 -0.00033 0.00119 0.00058 2.04030 A5 2.16796 -0.00137 0.00015 0.01374 0.01345 2.18141 A6 2.07332 -0.00095 0.00017 -0.01609 -0.01537 2.05794 A7 2.02624 0.00329 -0.00005 0.07504 0.06975 2.09599 A8 2.10468 0.00199 -0.00039 0.02051 0.01970 2.12439 A9 1.97065 -0.00430 0.00045 -0.00074 -0.00678 1.96387 A10 2.08939 0.00024 0.00001 -0.00341 -0.00349 2.08589 A11 2.09150 0.00030 0.00003 -0.00123 -0.00150 2.09000 A12 2.06887 -0.00063 -0.00005 -0.02039 -0.02561 2.04326 A13 2.19188 -0.00187 0.00018 0.01221 0.01162 2.20350 A14 1.93657 0.00308 -0.00041 -0.00748 -0.00919 1.92738 A15 2.14233 -0.00087 0.00021 -0.00485 -0.00268 2.13965 A16 2.04569 -0.00327 0.00011 -0.07778 -0.10201 1.94368 A17 2.04180 -0.00313 0.00006 -0.08167 -0.10468 1.93712 A18 2.02160 0.00011 0.00013 -0.03858 -0.04702 1.97458 D1 0.04009 0.00023 0.00000 0.02705 0.02781 0.06790 D2 -2.82629 0.00058 0.00006 0.12799 0.13000 -2.69629 D3 -3.14034 -0.00062 0.00004 -0.00881 -0.00903 3.13381 D4 0.27647 -0.00027 0.00009 0.09213 0.09316 0.36963 D5 -0.09004 0.00051 -0.00008 -0.01704 -0.01617 -0.10621 D6 -3.04757 -0.00234 0.00012 -0.01539 -0.01338 -3.06095 D7 3.08835 0.00137 -0.00012 0.01673 0.01832 3.10667 D8 0.13081 -0.00148 0.00008 0.01838 0.02112 0.15193 D9 -0.53056 0.00058 0.00017 0.18516 0.18724 -0.34332 D10 -3.01721 0.00058 -0.00002 0.03365 0.03021 -2.98699 D11 2.54302 0.00095 0.00012 0.16785 0.16959 2.71261 D12 0.05637 0.00095 -0.00006 0.01634 0.01257 0.06894 D13 -0.16727 0.00136 -0.00013 -0.02839 -0.02855 -0.19582 D14 2.69877 0.00099 -0.00018 -0.12982 -0.13133 2.56744 D15 3.04770 0.00080 -0.00006 -0.00907 -0.00867 3.03903 D16 -0.36945 0.00043 -0.00011 -0.11049 -0.11145 -0.48089 D17 -2.19270 0.00867 -0.00027 0.42529 0.41964 -1.77306 D18 0.33211 -0.00229 0.00024 0.08598 0.09099 0.42310 D19 1.58475 0.00613 -0.00028 0.25231 0.24758 1.83233 D20 -2.17362 -0.00482 0.00023 -0.08699 -0.08107 -2.25469 D21 -0.88975 -0.01030 0.00031 -0.44132 -0.43450 -1.32424 D22 2.86722 0.00068 -0.00021 -0.10415 -0.10794 2.75928 D23 2.09178 -0.00824 0.00019 -0.44087 -0.43498 1.65679 D24 -0.43444 0.00274 -0.00034 -0.10371 -0.10843 -0.54287 Item Value Threshold Converged? Maximum Force 0.015585 0.000450 NO RMS Force 0.003948 0.000300 NO Maximum Displacement 0.464468 0.001800 NO RMS Displacement 0.107836 0.001200 NO Predicted change in Energy=-1.316780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.688514 -1.582926 0.505828 2 1 0 0.446293 2.339657 -0.543847 3 5 0 1.361532 0.502554 0.002982 4 1 0 2.490090 0.866344 0.147738 5 5 0 -1.037959 0.945702 0.050052 6 1 0 -1.929500 1.683322 0.360126 7 1 0 -0.299964 -1.823848 -0.864176 8 1 0 -2.011006 -0.764999 0.798773 9 7 0 -1.275262 -0.438638 0.193096 10 7 0 0.268760 1.362291 -0.346236 11 7 0 1.035715 -0.843354 0.273876 12 7 0 -0.254131 -1.378581 0.037377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.246362 0.000000 3 B 2.170022 2.124061 0.000000 4 H 2.601860 2.612670 1.194546 0.000000 5 B 3.746378 2.121045 2.440523 3.530293 0.000000 6 H 4.876437 2.625326 3.514635 4.499482 1.197946 7 H 2.426726 4.241967 2.987420 4.005684 3.008464 8 H 3.800168 4.180889 3.689713 4.831665 2.105683 9 N 3.192361 3.350486 2.806184 3.985337 1.411797 10 N 3.378761 1.012824 1.433616 2.329008 1.427622 11 N 1.013368 3.338810 1.411031 2.248151 2.747898 12 N 2.008749 3.828016 2.479963 3.547198 2.452924 6 7 8 9 10 6 H 0.000000 7 H 4.056420 0.000000 8 H 2.488640 2.610407 0.000000 9 N 2.226801 1.996957 1.007311 0.000000 10 N 2.331170 3.277681 3.321707 2.432741 0.000000 11 N 3.896670 2.010117 3.092599 2.347538 2.416120 12 N 3.505179 1.006559 2.010676 1.396585 2.816550 11 12 11 N 0.000000 12 N 1.416369 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.066519 2.051127 0.339811 2 1 0 -2.445121 -0.251433 -0.291216 3 5 0 -0.887603 1.146719 0.070646 4 1 0 -1.533887 2.125878 0.295378 5 5 0 -0.628889 -1.280005 0.085840 6 1 0 -1.042903 -2.344123 0.448221 7 1 0 1.689774 0.212858 -1.116666 8 1 0 1.363790 -1.728617 0.597579 9 7 0 0.773024 -1.115329 0.059481 10 7 0 -1.440872 -0.144783 -0.214257 11 7 0 0.518055 1.215579 0.172595 12 7 0 1.361835 0.130353 -0.168611 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4724428 5.0878371 2.7435211 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.2797026018 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= 4.37D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 0.000172 -0.006123 -0.028523 Ang= 3.34 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.410315695 A.U. after 15 cycles NFock= 15 Conv=0.47D-09 -V/T= 2.0091 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 -0.002017552 0.006519306 0.004819059 2 1 -0.000540359 -0.003413365 0.002977098 3 5 0.002887746 -0.006307471 0.000243464 4 1 -0.000479541 0.001270173 -0.000953173 5 5 -0.007614665 0.000933999 0.001555870 6 1 0.001457705 0.001730820 -0.003484195 7 1 0.000659592 0.006041424 -0.015338967 8 1 -0.002053077 -0.002526928 0.003141035 9 7 -0.001958422 0.010023639 -0.000121271 10 7 0.002320640 0.009098064 -0.003639543 11 7 0.008348469 -0.001303193 -0.006993150 12 7 -0.001010537 -0.022066467 0.017793773 ------------------------------------------------------------------- Cartesian Forces: Max 0.022066467 RMS 0.006756384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012288518 RMS 0.003560121 Search for a local minimum. Step number 8 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 7 8 DE= -1.25D-02 DEPred=-1.32D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 9.00D-01 DXNew= 3.7009D+00 2.7000D+00 Trust test= 9.52D-01 RLast= 9.00D-01 DXMaxT set to 2.70D+00 ITU= 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.01662 0.02081 0.02170 0.02297 Eigenvalues --- 0.02349 0.02474 0.02574 0.03057 0.11137 Eigenvalues --- 0.13932 0.14844 0.15129 0.15907 0.16023 Eigenvalues --- 0.21223 0.21590 0.22476 0.26161 0.26298 Eigenvalues --- 0.33694 0.34802 0.38755 0.41206 0.43716 Eigenvalues --- 0.44861 0.46309 0.46725 0.47909 0.56549 RFO step: Lambda=-4.15071923D-03 EMin= 4.64576528D-03 Quartic linear search produced a step of 0.53084. Iteration 1 RMS(Cart)= 0.04718513 RMS(Int)= 0.02654245 Iteration 2 RMS(Cart)= 0.02270754 RMS(Int)= 0.00653542 Iteration 3 RMS(Cart)= 0.00087827 RMS(Int)= 0.00644808 Iteration 4 RMS(Cart)= 0.00000482 RMS(Int)= 0.00644807 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00644807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91499 -0.00495 0.01474 -0.00179 0.01296 1.92794 R2 1.91396 -0.00397 0.01315 -0.00012 0.01303 1.92699 R3 2.25736 -0.00018 0.00133 -0.00047 0.00086 2.25822 R4 2.70914 0.00402 -0.00565 0.00366 -0.00343 2.70571 R5 2.66646 -0.00038 0.00478 -0.00231 0.00209 2.66855 R6 2.26379 -0.00092 0.00160 -0.00417 -0.00256 2.26123 R7 2.66791 0.00367 -0.01164 0.00198 -0.00921 2.65870 R8 2.69781 0.00413 0.00320 0.01126 0.01365 2.71147 R9 1.90212 0.01104 0.01271 0.02741 0.04012 1.94224 R10 1.90354 0.00421 -0.00318 0.01098 0.00780 1.91134 R11 2.63916 0.01229 -0.00713 0.03171 0.02579 2.66496 R12 2.67655 0.00762 0.00380 0.02486 0.02965 2.70620 A1 2.17369 -0.00307 0.00397 -0.01710 -0.01310 2.16059 A2 2.07759 0.00049 -0.00039 0.00138 0.00132 2.07891 A3 2.02949 0.00257 -0.00453 0.01616 0.01082 2.04031 A4 2.04030 0.00402 0.00031 0.02314 0.02303 2.06333 A5 2.18141 -0.00242 0.00714 -0.02116 -0.01463 2.16678 A6 2.05794 -0.00156 -0.00816 0.00073 -0.00677 2.05118 A7 2.09599 0.00106 0.03703 0.01217 0.04410 2.14010 A8 2.12439 0.00169 0.01046 0.01859 0.02781 2.15219 A9 1.96387 -0.00207 -0.00360 -0.02023 -0.02998 1.93390 A10 2.08589 -0.00012 -0.00185 0.00113 -0.00087 2.08503 A11 2.09000 -0.00079 -0.00080 -0.00295 -0.00387 2.08614 A12 2.04326 0.00087 -0.01359 0.00542 -0.01249 2.03077 A13 2.20350 -0.00281 0.00617 -0.01780 -0.01375 2.18975 A14 1.92738 0.00288 -0.00488 0.02342 0.01622 1.94360 A15 2.13965 0.00022 -0.00142 0.00826 0.00748 2.14714 A16 1.94368 -0.00271 -0.05415 -0.04292 -0.12523 1.81845 A17 1.93712 -0.00180 -0.05557 -0.03645 -0.11938 1.81774 A18 1.97458 -0.00294 -0.02496 -0.01234 -0.04319 1.93139 D1 0.06790 -0.00010 0.01476 -0.01857 -0.00326 0.06464 D2 -2.69629 0.00021 0.06901 -0.02810 0.04305 -2.65323 D3 3.13381 -0.00010 -0.00480 -0.01150 -0.01685 3.11696 D4 0.36963 0.00020 0.04945 -0.02103 0.02946 0.39909 D5 -0.10621 0.00187 -0.00859 0.07741 0.06938 -0.03683 D6 -3.06095 -0.00055 -0.00710 -0.02673 -0.03157 -3.09252 D7 3.10667 0.00205 0.00973 0.07165 0.08300 -3.09352 D8 0.15193 -0.00038 0.01121 -0.03249 -0.01796 0.13397 D9 -0.34332 -0.00013 0.09939 -0.05652 0.04460 -0.29873 D10 -2.98699 -0.00117 0.01604 -0.07577 -0.06399 -3.05098 D11 2.71261 0.00014 0.09002 -0.02483 0.06683 2.77944 D12 0.06894 -0.00089 0.00667 -0.04408 -0.04175 0.02718 D13 -0.19582 0.00205 -0.01516 0.08761 0.07207 -0.12375 D14 2.56744 0.00190 -0.06972 0.09810 0.02641 2.59384 D15 3.03903 0.00141 -0.00460 0.05061 0.04635 3.08538 D16 -0.48089 0.00126 -0.05916 0.06110 0.00068 -0.48021 D17 -1.77306 0.00582 0.22276 0.07943 0.29309 -1.47997 D18 0.42310 -0.00111 0.04830 -0.01409 0.04115 0.46425 D19 1.83233 0.00414 0.13143 0.05400 0.17834 2.01068 D20 -2.25469 -0.00280 -0.04304 -0.03952 -0.07360 -2.32829 D21 -1.32424 -0.00688 -0.23065 -0.12582 -0.34778 -1.67202 D22 2.75928 0.00051 -0.05730 -0.02913 -0.09279 2.66649 D23 1.65679 -0.00531 -0.23091 -0.04014 -0.26232 1.39447 D24 -0.54287 0.00208 -0.05756 0.05655 -0.00734 -0.55021 Item Value Threshold Converged? Maximum Force 0.012289 0.000450 NO RMS Force 0.003560 0.000300 NO Maximum Displacement 0.378240 0.001800 NO RMS Displacement 0.066547 0.001200 NO Predicted change in Energy=-6.593681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.700236 -1.578249 0.581751 2 1 0 0.446165 2.320926 -0.571053 3 5 0 1.352890 0.478730 -0.013981 4 1 0 2.475207 0.858365 0.141921 5 5 0 -1.039645 0.929595 0.059292 6 1 0 -1.922771 1.688715 0.334337 7 1 0 -0.292201 -1.623692 -0.947326 8 1 0 -2.011771 -0.803420 0.826237 9 7 0 -1.262467 -0.446688 0.248056 10 7 0 0.265326 1.336293 -0.377094 11 7 0 1.036892 -0.867423 0.272624 12 7 0 -0.264779 -1.425628 0.060823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.255022 0.000000 3 B 2.169495 2.127478 0.000000 4 H 2.594440 2.600851 1.194999 0.000000 5 B 3.750892 2.130907 2.435748 3.516544 0.000000 6 H 4.884716 2.613671 3.509322 4.479812 1.196589 7 H 2.511961 4.030729 2.828010 3.873708 2.844508 8 H 3.799886 4.213717 3.697407 4.833507 2.129924 9 N 3.188949 3.354109 2.786603 3.960383 1.406924 10 N 3.387167 1.019718 1.431802 2.319776 1.434847 11 N 1.020224 3.350570 1.412135 2.250373 2.754413 12 N 2.038613 3.865408 2.499806 3.568014 2.479414 6 7 8 9 10 6 H 0.000000 7 H 3.908128 0.000000 8 H 2.541776 2.602940 0.000000 9 N 2.236827 1.937962 1.011438 0.000000 10 N 2.327682 3.065537 3.348366 2.429812 0.000000 11 N 3.911171 1.956199 3.099183 2.337665 2.423595 12 N 3.538769 1.027787 2.006236 1.410235 2.846224 11 12 11 N 0.000000 12 N 1.432062 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.132929 2.014271 0.402902 2 1 0 -2.462798 -0.159273 -0.269156 3 5 0 -0.839313 1.171728 0.075658 4 1 0 -1.456431 2.161642 0.335000 5 5 0 -0.673885 -1.258319 0.095062 6 1 0 -1.145576 -2.306404 0.428006 7 1 0 1.446556 0.115587 -1.211591 8 1 0 1.336112 -1.776379 0.572663 9 7 0 0.727385 -1.132732 0.084630 10 7 0 -1.446595 -0.090905 -0.219343 11 7 0 0.569948 1.198352 0.161687 12 7 0 1.394291 0.080073 -0.185748 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4735979 5.0467517 2.7432310 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7862458815 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= 3.96D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.000811 -0.004841 0.018343 Ang= 2.18 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.415123070 A.U. after 14 cycles NFock= 14 Conv=0.19D-09 -V/T= 2.0093 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 -0.007564768 0.008884339 0.000763878 2 1 -0.001660162 -0.009340525 0.003138200 3 5 0.003671122 -0.005042614 0.002928091 4 1 -0.000095744 0.000188062 -0.001755936 5 5 -0.002513502 0.004472469 -0.000529702 6 1 0.000828520 0.000515784 -0.002313200 7 1 -0.000552575 -0.002401980 0.003222895 8 1 0.000437216 0.002134852 -0.000061242 9 7 -0.010141221 0.002986564 0.012089747 10 7 -0.001073093 0.011591154 -0.003035182 11 7 0.011837355 -0.004592990 0.003676982 12 7 0.006826851 -0.009395115 -0.018124531 ------------------------------------------------------------------- Cartesian Forces: Max 0.018124531 RMS 0.006196039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014802550 RMS 0.003412907 Search for a local minimum. Step number 9 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 8 9 DE= -4.81D-03 DEPred=-6.59D-03 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 4.5409D+00 1.8989D+00 Trust test= 7.29D-01 RLast= 6.33D-01 DXMaxT set to 2.70D+00 ITU= 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.01647 0.01987 0.02165 0.02243 Eigenvalues --- 0.02347 0.02483 0.02605 0.05438 0.09975 Eigenvalues --- 0.14364 0.14624 0.15131 0.15969 0.15999 Eigenvalues --- 0.21245 0.21476 0.22580 0.26160 0.26289 Eigenvalues --- 0.33702 0.35280 0.38248 0.41322 0.43124 Eigenvalues --- 0.45485 0.46254 0.46463 0.48190 0.49945 RFO step: Lambda=-3.89467558D-03 EMin= 6.44890593D-03 Quartic linear search produced a step of -0.03427. Iteration 1 RMS(Cart)= 0.04785081 RMS(Int)= 0.00238366 Iteration 2 RMS(Cart)= 0.00256675 RMS(Int)= 0.00088442 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00088440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92794 -0.01088 -0.00044 -0.03913 -0.03958 1.88837 R2 1.92699 -0.00991 -0.00045 -0.03586 -0.03631 1.89068 R3 2.25822 -0.00026 -0.00003 -0.00234 -0.00236 2.25586 R4 2.70571 0.00488 0.00012 0.01595 0.01658 2.72229 R5 2.66855 -0.00194 -0.00007 -0.00450 -0.00458 2.66397 R6 2.26123 -0.00082 0.00009 -0.00339 -0.00330 2.25793 R7 2.65870 0.00428 0.00032 0.01155 0.01182 2.67052 R8 2.71147 0.00083 -0.00047 0.00315 0.00324 2.71470 R9 1.94224 -0.00268 -0.00137 -0.00700 -0.00837 1.93386 R10 1.91134 -0.00111 -0.00027 -0.00420 -0.00446 1.90688 R11 2.66496 0.01480 -0.00088 0.03241 0.03095 2.69591 R12 2.70620 0.00541 -0.00102 0.00942 0.00797 2.71418 A1 2.16059 -0.00140 0.00045 -0.00194 -0.00087 2.15971 A2 2.07891 0.00036 -0.00005 0.00932 0.00990 2.08881 A3 2.04031 0.00107 -0.00037 -0.00786 -0.00950 2.03081 A4 2.06333 0.00199 -0.00079 0.01461 0.01433 2.07766 A5 2.16678 -0.00133 0.00050 -0.00141 -0.00035 2.16643 A6 2.05118 -0.00068 0.00023 -0.01384 -0.01476 2.03642 A7 2.14010 -0.00077 -0.00151 0.01109 0.00985 2.14995 A8 2.15219 -0.00168 -0.00095 -0.01583 -0.01978 2.13241 A9 1.93390 0.00284 0.00103 0.02972 0.03116 1.96506 A10 2.08503 -0.00072 0.00003 -0.00790 -0.00799 2.07704 A11 2.08614 -0.00128 0.00013 -0.01071 -0.01088 2.07526 A12 2.03077 0.00169 0.00043 -0.00301 -0.00345 2.02732 A13 2.18975 -0.00066 0.00047 0.01193 0.01335 2.20310 A14 1.94360 0.00029 -0.00056 0.00654 0.00692 1.95052 A15 2.14714 0.00041 -0.00026 -0.01579 -0.01835 2.12878 A16 1.81845 0.00271 0.00429 0.02223 0.02772 1.84617 A17 1.81774 0.00260 0.00409 0.02011 0.02547 1.84321 A18 1.93139 -0.00234 0.00148 -0.02976 -0.03171 1.89968 D1 0.06464 -0.00010 0.00011 -0.00094 -0.00066 0.06398 D2 -2.65323 0.00097 -0.00148 0.05497 0.05342 -2.59981 D3 3.11696 0.00033 0.00058 -0.00694 -0.00617 3.11080 D4 0.39909 0.00140 -0.00101 0.04897 0.04792 0.44701 D5 -0.03683 0.00243 -0.00238 0.08096 0.07877 0.04194 D6 -3.09252 0.00172 0.00108 0.03816 0.03909 -3.05343 D7 -3.09352 0.00212 -0.00284 0.08721 0.08456 -3.00896 D8 0.13397 0.00141 0.00062 0.04442 0.04488 0.17885 D9 -0.29873 -0.00037 -0.00153 0.02131 0.01968 -0.27905 D10 -3.05098 -0.00225 0.00219 -0.06712 -0.06428 -3.11526 D11 2.77944 -0.00057 -0.00229 0.01058 0.00792 2.78736 D12 0.02718 -0.00245 0.00143 -0.07785 -0.07603 -0.04885 D13 -0.12375 0.00098 -0.00247 0.01287 0.01046 -0.11329 D14 2.59384 0.00005 -0.00091 -0.04235 -0.04283 2.55101 D15 3.08538 0.00106 -0.00159 0.02371 0.02233 3.10771 D16 -0.48021 0.00013 -0.00002 -0.03152 -0.03096 -0.51117 D17 -1.47997 -0.00044 -0.01005 0.13155 0.12193 -1.35803 D18 0.46425 0.00293 -0.00141 0.15336 0.15116 0.61541 D19 2.01068 -0.00153 -0.00611 0.05463 0.04891 2.05958 D20 -2.32829 0.00183 0.00252 0.07644 0.07813 -2.25015 D21 -1.67202 0.00049 0.01192 -0.15114 -0.13959 -1.81161 D22 2.66649 -0.00295 0.00318 -0.17433 -0.17031 2.49618 D23 1.39447 0.00107 0.00899 -0.11330 -0.10463 1.28984 D24 -0.55021 -0.00237 0.00025 -0.13649 -0.13534 -0.68555 Item Value Threshold Converged? Maximum Force 0.014803 0.000450 NO RMS Force 0.003413 0.000300 NO Maximum Displacement 0.155865 0.001800 NO RMS Displacement 0.048470 0.001200 NO Predicted change in Energy=-2.219786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.656028 -1.556295 0.664231 2 1 0 0.434010 2.279508 -0.602615 3 5 0 1.354948 0.467601 -0.017049 4 1 0 2.467971 0.862908 0.156001 5 5 0 -1.042001 0.927261 0.065897 6 1 0 -1.906459 1.699198 0.356548 7 1 0 -0.280422 -1.557035 -1.025182 8 1 0 -1.985783 -0.813015 0.876431 9 7 0 -1.253455 -0.453067 0.282825 10 7 0 0.257241 1.313813 -0.409759 11 7 0 1.036718 -0.873581 0.278330 12 7 0 -0.255714 -1.429772 -0.010070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.220380 0.000000 3 B 2.156605 2.115188 0.000000 4 H 2.601940 2.592152 1.193748 0.000000 5 B 3.715563 2.110471 2.442035 3.511718 0.000000 6 H 4.835723 2.595101 3.506164 4.458166 1.194844 7 H 2.569816 3.925307 2.791042 3.847724 2.818187 8 H 3.722940 4.196031 3.687651 4.812865 2.139217 9 N 3.134912 3.331442 2.782323 3.949290 1.413179 10 N 3.368616 1.000504 1.440575 2.326097 1.436559 11 N 0.999281 3.328857 1.409712 2.253629 2.758484 12 N 2.031119 3.819108 2.488836 3.564046 2.485885 6 7 8 9 10 6 H 0.000000 7 H 3.893100 0.000000 8 H 2.566668 2.660443 0.000000 9 N 2.250353 1.968863 1.009077 0.000000 10 N 2.327519 2.984894 3.347961 2.425642 0.000000 11 N 3.909936 1.975123 3.081705 2.328465 2.421930 12 N 3.556659 1.023357 2.039464 1.426615 2.819598 11 12 11 N 0.000000 12 N 1.436281 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.214096 1.908424 0.503877 2 1 0 -2.434525 -0.056422 -0.295217 3 5 0 -0.782747 1.208037 0.087922 4 1 0 -1.367016 2.209456 0.372222 5 5 0 -0.728786 -1.233348 0.104021 6 1 0 -1.258968 -2.246724 0.449896 7 1 0 1.365834 0.056406 -1.271217 8 1 0 1.264976 -1.812367 0.619675 9 7 0 0.682242 -1.157143 0.120337 10 7 0 -1.435589 -0.032294 -0.244693 11 7 0 0.623339 1.169774 0.181444 12 7 0 1.383333 0.029346 -0.248368 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4333722 5.0583185 2.7708872 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7798858846 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= 4.19D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.000453 -0.001639 0.020958 Ang= -2.41 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.417013767 A.U. after 13 cycles NFock= 13 Conv=0.63D-09 -V/T= 2.0093 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 0.004722745 -0.004278665 0.005259991 2 1 0.001751563 0.007416110 -0.001070152 3 5 -0.001513361 -0.000741191 0.001863897 4 1 0.000218101 0.000554592 -0.001212171 5 5 0.000106448 -0.002354889 0.000385522 6 1 0.000182788 0.000599892 -0.001780588 7 1 -0.000766292 0.001476941 0.000689745 8 1 0.000389506 -0.001421827 0.000186811 9 7 -0.004294369 0.000910309 0.001166340 10 7 -0.000578024 -0.006432970 0.001674435 11 7 -0.002442272 0.000922615 -0.007233827 12 7 0.002223166 0.003349085 0.000069997 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416110 RMS 0.002842193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007881353 RMS 0.001893109 Search for a local minimum. Step number 10 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 9 10 DE= -1.89D-03 DEPred=-2.22D-03 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 4.5409D+00 1.2352D+00 Trust test= 8.52D-01 RLast= 4.12D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00837 0.01460 0.01943 0.02161 0.02219 Eigenvalues --- 0.02345 0.02535 0.02683 0.05519 0.09893 Eigenvalues --- 0.14319 0.14483 0.15155 0.15915 0.15994 Eigenvalues --- 0.20989 0.21125 0.22529 0.26154 0.26305 Eigenvalues --- 0.33712 0.34878 0.39431 0.41028 0.43841 Eigenvalues --- 0.45370 0.46318 0.47227 0.48267 0.56604 RFO step: Lambda=-1.12499061D-03 EMin= 8.37407795D-03 Quartic linear search produced a step of -0.05114. Iteration 1 RMS(Cart)= 0.02267273 RMS(Int)= 0.00059302 Iteration 2 RMS(Cart)= 0.00053117 RMS(Int)= 0.00033995 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00033995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88837 0.00788 0.00202 0.01298 0.01500 1.90337 R2 1.89068 0.00767 0.00186 0.01337 0.01522 1.90590 R3 2.25586 0.00021 0.00012 0.00082 0.00094 2.25680 R4 2.72229 0.00003 -0.00085 0.00256 0.00166 2.72395 R5 2.66397 -0.00047 0.00023 -0.00252 -0.00208 2.66189 R6 2.25793 -0.00018 0.00017 -0.00217 -0.00200 2.25593 R7 2.67052 -0.00058 -0.00060 0.00063 -0.00016 2.67036 R8 2.71470 0.00117 -0.00017 0.00590 0.00553 2.72024 R9 1.93386 -0.00085 0.00043 0.00140 0.00183 1.93569 R10 1.90688 0.00033 0.00023 0.00128 0.00151 1.90839 R11 2.69591 0.00074 -0.00158 0.01650 0.01491 2.71082 R12 2.71418 -0.00060 -0.00041 0.00681 0.00665 2.72083 A1 2.15971 -0.00092 0.00004 -0.00926 -0.00953 2.15018 A2 2.08881 0.00080 -0.00051 0.00726 0.00645 2.09526 A3 2.03081 0.00020 0.00049 0.00474 0.00535 2.03617 A4 2.07766 0.00109 -0.00073 0.01489 0.01418 2.09185 A5 2.16643 -0.00124 0.00002 -0.01338 -0.01333 2.15310 A6 2.03642 0.00018 0.00075 0.00008 0.00053 2.03695 A7 2.14995 0.00281 -0.00050 0.01978 0.01919 2.16913 A8 2.13241 -0.00308 0.00101 -0.01282 -0.01197 2.12044 A9 1.96506 0.00022 -0.00159 0.00324 0.00143 1.96649 A10 2.07704 -0.00075 0.00041 -0.00338 -0.00290 2.07414 A11 2.07526 -0.00030 0.00056 -0.00190 -0.00138 2.07388 A12 2.02732 0.00142 0.00018 0.00857 0.00878 2.03610 A13 2.20310 0.00057 -0.00068 -0.00207 -0.00419 2.19891 A14 1.95052 0.00198 -0.00035 0.01512 0.01330 1.96382 A15 2.12878 -0.00251 0.00094 -0.00964 -0.00933 2.11945 A16 1.84617 -0.00171 -0.00142 -0.01144 -0.01286 1.83331 A17 1.84321 -0.00063 -0.00130 0.00129 0.00002 1.84324 A18 1.89968 0.00435 0.00162 0.01069 0.01270 1.91238 D1 0.06398 -0.00036 0.00003 -0.01701 -0.01686 0.04712 D2 -2.59981 -0.00109 -0.00273 -0.02366 -0.02635 -2.62616 D3 3.11080 0.00060 0.00032 0.01697 0.01735 3.12815 D4 0.44701 -0.00014 -0.00245 0.01033 0.00786 0.45487 D5 0.04194 0.00107 -0.00403 0.09950 0.09535 0.13729 D6 -3.05343 -0.00046 -0.00200 -0.00098 -0.00267 -3.05611 D7 -3.00896 0.00026 -0.00432 0.06792 0.06319 -2.94576 D8 0.17885 -0.00128 -0.00230 -0.03255 -0.03483 0.14403 D9 -0.27905 -0.00063 -0.00101 -0.03227 -0.03316 -0.31221 D10 -3.11526 -0.00048 0.00329 -0.07530 -0.07201 3.09591 D11 2.78736 -0.00024 -0.00041 -0.01053 -0.01061 2.77675 D12 -0.04885 -0.00009 0.00389 -0.05356 -0.04946 -0.09831 D13 -0.11329 0.00063 -0.00053 0.04984 0.04930 -0.06399 D14 2.55101 0.00124 0.00219 0.05606 0.05835 2.60936 D15 3.10771 0.00011 -0.00114 0.02550 0.02455 3.13226 D16 -0.51117 0.00071 0.00158 0.03171 0.03360 -0.47757 D17 -1.35803 0.00001 -0.00624 0.03494 0.02859 -1.32945 D18 0.61541 0.00041 -0.00773 0.03565 0.02792 0.64334 D19 2.05958 -0.00035 -0.00250 -0.00700 -0.00934 2.05024 D20 -2.25015 0.00005 -0.00400 -0.00630 -0.01001 -2.26016 D21 -1.81161 -0.00145 0.00714 -0.08438 -0.07741 -1.88902 D22 2.49618 -0.00113 0.00871 -0.07668 -0.06834 2.42784 D23 1.28984 -0.00013 0.00535 0.00256 0.00810 1.29794 D24 -0.68555 0.00019 0.00692 0.01025 0.01717 -0.66838 Item Value Threshold Converged? Maximum Force 0.007881 0.000450 NO RMS Force 0.001893 0.000300 NO Maximum Displacement 0.099964 0.001800 NO RMS Displacement 0.022667 0.001200 NO Predicted change in Energy=-5.914912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.667681 -1.559944 0.682437 2 1 0 0.438727 2.285973 -0.582163 3 5 0 1.358188 0.462205 -0.011257 4 1 0 2.472231 0.864220 0.142095 5 5 0 -1.048547 0.924064 0.067802 6 1 0 -1.919826 1.705328 0.303649 7 1 0 -0.301890 -1.532391 -1.034626 8 1 0 -1.984472 -0.825269 0.897367 9 7 0 -1.255568 -0.453419 0.305526 10 7 0 0.258430 1.311554 -0.394569 11 7 0 1.051940 -0.886472 0.256066 12 7 0 -0.253814 -1.428325 -0.016738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.230913 0.000000 3 B 2.160112 2.120725 0.000000 4 H 2.610717 2.584776 1.194246 0.000000 5 B 3.731751 2.118782 2.451925 3.522070 0.000000 6 H 4.865766 2.585456 3.519928 4.474787 1.193785 7 H 2.613097 3.915755 2.789544 3.850216 2.794103 8 H 3.731509 4.211975 3.695479 4.825662 2.150418 9 N 3.148308 3.341092 2.787551 3.957192 1.413092 10 N 3.375119 1.008559 1.441454 2.321428 1.439488 11 N 1.007220 3.338124 1.408610 2.257242 2.779484 12 N 2.048978 3.820384 2.484489 3.565433 2.484448 6 7 8 9 10 6 H 0.000000 7 H 3.858953 0.000000 8 H 2.600115 2.657763 0.000000 9 N 2.258634 1.967153 1.009876 0.000000 10 N 2.321070 2.968443 3.356445 2.428467 0.000000 11 N 3.943486 1.978877 3.104000 2.348313 2.425758 12 N 3.563429 1.024323 2.048034 1.434506 2.812843 11 12 11 N 0.000000 12 N 1.439799 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.275107 1.875378 0.531765 2 1 0 -2.441188 0.023659 -0.281199 3 5 0 -0.740802 1.233822 0.095186 4 1 0 -1.302759 2.252686 0.364160 5 5 0 -0.766334 -1.217970 0.096243 6 1 0 -1.345231 -2.221861 0.382959 7 1 0 1.345724 -0.009336 -1.276864 8 1 0 1.216721 -1.854333 0.631813 9 7 0 0.645754 -1.184055 0.137267 10 7 0 -1.433741 0.013712 -0.234897 11 7 0 0.664413 1.164037 0.163610 12 7 0 1.378903 -0.014473 -0.253091 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3763246 5.0722691 2.7580338 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2984593480 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= 4.19D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.000575 -0.000666 0.015838 Ang= 1.82 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.417670030 A.U. after 13 cycles NFock= 13 Conv=0.23D-09 -V/T= 2.0095 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 -0.000682979 -0.000356641 0.001778300 2 1 0.000135486 0.000124780 -0.000182423 3 5 -0.000607903 0.001304831 -0.000510088 4 1 0.000027535 0.000160734 -0.000016767 5 5 0.001744580 -0.000520628 -0.000860576 6 1 -0.000126253 0.000313484 0.000094964 7 1 0.000646199 0.001123110 0.002071547 8 1 0.001093916 -0.000849267 -0.000609472 9 7 0.000113587 -0.001268994 -0.000008723 10 7 -0.000596090 -0.001685838 0.001417968 11 7 -0.002881359 -0.002238939 -0.004024569 12 7 0.001133279 0.003893369 0.000849839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024569 RMS 0.001415479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004375290 RMS 0.000996291 Search for a local minimum. Step number 11 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 9 10 11 DE= -6.56D-04 DEPred=-5.91D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 4.5409D+00 6.5305D-01 Trust test= 1.11D+00 RLast= 2.18D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01331 0.01993 0.02158 0.02279 Eigenvalues --- 0.02415 0.02538 0.02659 0.05556 0.10089 Eigenvalues --- 0.14403 0.14498 0.15662 0.15831 0.16029 Eigenvalues --- 0.20568 0.21093 0.21872 0.26168 0.26301 Eigenvalues --- 0.33718 0.36802 0.40342 0.42725 0.43954 Eigenvalues --- 0.46257 0.47132 0.48216 0.50372 0.55928 RFO step: Lambda=-3.65596779D-04 EMin= 5.98577986D-03 Quartic linear search produced a step of 0.19689. Iteration 1 RMS(Cart)= 0.02064943 RMS(Int)= 0.00066101 Iteration 2 RMS(Cart)= 0.00054857 RMS(Int)= 0.00032337 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00032337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90337 0.00057 0.00295 -0.00371 -0.00075 1.90262 R2 1.90590 0.00018 0.00300 -0.00438 -0.00139 1.90452 R3 2.25680 0.00008 0.00019 0.00033 0.00051 2.25731 R4 2.72395 -0.00138 0.00033 -0.00244 -0.00218 2.72177 R5 2.66189 0.00030 -0.00041 0.00107 0.00080 2.66268 R6 2.25593 0.00032 -0.00039 0.00074 0.00034 2.25627 R7 2.67036 -0.00051 -0.00003 -0.00171 -0.00187 2.66849 R8 2.72024 -0.00126 0.00109 -0.00097 0.00002 2.72025 R9 1.93569 -0.00220 0.00036 -0.00690 -0.00654 1.92915 R10 1.90839 -0.00083 0.00030 -0.00384 -0.00354 1.90485 R11 2.71082 -0.00330 0.00294 -0.00121 0.00168 2.71250 R12 2.72083 -0.00438 0.00131 -0.00935 -0.00783 2.71300 A1 2.15018 0.00023 -0.00188 -0.00062 -0.00263 2.14755 A2 2.09526 0.00056 0.00127 0.00538 0.00652 2.10178 A3 2.03617 -0.00079 0.00105 -0.00496 -0.00375 2.03242 A4 2.09185 0.00022 0.00279 0.00565 0.00850 2.10035 A5 2.15310 -0.00006 -0.00262 -0.00225 -0.00479 2.14831 A6 2.03695 -0.00016 0.00010 -0.00347 -0.00356 2.03340 A7 2.16913 0.00161 0.00378 0.01741 0.02113 2.19027 A8 2.12044 -0.00079 -0.00236 -0.00936 -0.01205 2.10839 A9 1.96649 -0.00085 0.00028 -0.00220 -0.00215 1.96434 A10 2.07414 -0.00022 -0.00057 -0.00347 -0.00400 2.07013 A11 2.07388 -0.00005 -0.00027 -0.00237 -0.00269 2.07119 A12 2.03610 0.00039 0.00173 0.00216 0.00391 2.04001 A13 2.19891 0.00071 -0.00082 0.00685 0.00460 2.20351 A14 1.96382 -0.00053 0.00262 -0.00333 -0.00211 1.96170 A15 2.11945 -0.00023 -0.00184 -0.00612 -0.00864 2.11081 A16 1.83331 -0.00018 -0.00253 -0.00347 -0.00610 1.82721 A17 1.84324 -0.00103 0.00000 -0.00978 -0.00961 1.83362 A18 1.91238 0.00186 0.00250 0.00178 0.00447 1.91685 D1 0.04712 0.00019 -0.00332 0.00926 0.00603 0.05315 D2 -2.62616 -0.00004 -0.00519 0.01801 0.01282 -2.61333 D3 3.12815 0.00007 0.00342 0.00556 0.00905 3.13720 D4 0.45487 -0.00016 0.00155 0.01431 0.01584 0.47072 D5 0.13729 0.00055 0.01877 0.06203 0.08089 0.21818 D6 -3.05611 -0.00044 -0.00053 -0.00516 -0.00567 -3.06178 D7 -2.94576 0.00067 0.01244 0.06582 0.07828 -2.86748 D8 0.14403 -0.00032 -0.00686 -0.00137 -0.00828 0.13574 D9 -0.31221 0.00002 -0.00653 0.01237 0.00610 -0.30610 D10 3.09591 0.00033 -0.01418 -0.01540 -0.02952 3.06639 D11 2.77675 0.00007 -0.00209 0.01079 0.00910 2.78585 D12 -0.09831 0.00037 -0.00974 -0.01697 -0.02652 -0.12484 D13 -0.06399 0.00000 0.00971 0.00258 0.01238 -0.05161 D14 2.60936 0.00018 0.01149 -0.00648 0.00522 2.61458 D15 3.13226 -0.00006 0.00483 0.00395 0.00885 3.14111 D16 -0.47757 0.00013 0.00662 -0.00510 0.00169 -0.47588 D17 -1.32945 0.00040 0.00563 0.04252 0.04811 -1.28134 D18 0.64334 -0.00005 0.00550 0.03032 0.03598 0.67931 D19 2.05024 0.00032 -0.00184 0.01474 0.01316 2.06340 D20 -2.26016 -0.00013 -0.00197 0.00254 0.00103 -2.25913 D21 -1.88902 -0.00078 -0.01524 -0.08758 -0.10266 -1.99167 D22 2.42784 -0.00089 -0.01346 -0.07948 -0.09281 2.33503 D23 1.29794 0.00005 0.00160 -0.02903 -0.02743 1.27051 D24 -0.66838 -0.00005 0.00338 -0.02093 -0.01759 -0.68597 Item Value Threshold Converged? Maximum Force 0.004375 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.085275 0.001800 NO RMS Displacement 0.020669 0.001200 NO Predicted change in Energy=-2.038034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.643614 -1.555160 0.722561 2 1 0 0.437122 2.274391 -0.588393 3 5 0 1.359841 0.457061 -0.017228 4 1 0 2.470929 0.867422 0.137567 5 5 0 -1.048524 0.919095 0.071879 6 1 0 -1.915933 1.707492 0.299007 7 1 0 -0.302248 -1.487265 -1.050117 8 1 0 -1.972753 -0.844012 0.908666 9 7 0 -1.250988 -0.455900 0.321733 10 7 0 0.256984 1.301004 -0.399232 11 7 0 1.055731 -0.894163 0.241764 12 7 0 -0.250694 -1.422442 -0.032619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.223706 0.000000 3 B 2.162603 2.116679 0.000000 4 H 2.625943 2.577392 1.194518 0.000000 5 B 3.713884 2.116585 2.453903 3.520445 0.000000 6 H 4.847130 2.577930 3.520551 4.469490 1.193966 7 H 2.633131 3.861336 2.758588 3.826965 2.757965 8 H 3.690322 4.215818 3.695437 4.823890 2.159389 9 N 3.122140 3.336546 2.786543 3.954462 1.412102 10 N 3.367319 1.007826 1.440299 2.318987 1.439497 11 N 1.006821 3.333403 1.409031 2.262040 2.782923 12 N 2.043603 3.801125 2.475195 3.560852 2.475934 6 7 8 9 10 6 H 0.000000 7 H 3.824995 0.000000 8 H 2.623945 2.653525 0.000000 9 N 2.263390 1.961070 1.008001 0.000000 10 N 2.318262 2.917334 3.359080 2.424971 0.000000 11 N 3.950022 1.965919 3.101450 2.349346 2.422320 12 N 3.560826 1.020864 2.045993 1.435394 2.794512 11 12 11 N 0.000000 12 N 1.435656 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.277145 1.845716 0.580989 2 1 0 -2.433273 0.021193 -0.281334 3 5 0 -0.740241 1.233181 0.099526 4 1 0 -1.310166 2.245572 0.377238 5 5 0 -0.761691 -1.220627 0.097645 6 1 0 -1.347870 -2.223756 0.372748 7 1 0 1.294997 -0.011247 -1.285759 8 1 0 1.235454 -1.844015 0.632211 9 7 0 0.648951 -1.181884 0.148823 10 7 0 -1.426542 0.011968 -0.235271 11 7 0 0.666099 1.167386 0.156513 12 7 0 1.367688 -0.011217 -0.267486 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3687280 5.1029473 2.7716218 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.5987323673 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= 4.09D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000162 -0.001533 -0.000733 Ang= -0.20 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.417909024 A.U. after 12 cycles NFock= 12 Conv=0.10D-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 0.000506168 -0.000431484 0.001183688 2 1 0.000088860 0.000843438 -0.000662676 3 5 0.000002067 0.001439183 -0.000037483 4 1 -0.000067096 -0.000113890 0.000175052 5 5 0.000863918 0.000182333 -0.000290312 6 1 -0.000075851 0.000075274 0.000516208 7 1 0.000118010 -0.000355861 -0.000295888 8 1 -0.000312044 -0.000493033 0.000102240 9 7 0.001257639 -0.001404512 -0.001268095 10 7 -0.000480901 -0.001603533 0.000913308 11 7 -0.001955928 -0.001813532 -0.002356829 12 7 0.000055159 0.003675618 0.002020786 ------------------------------------------------------------------- Cartesian Forces: Max 0.003675618 RMS 0.001129264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369507 RMS 0.000550297 Search for a local minimum. Step number 12 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 10 11 12 DE= -2.39D-04 DEPred=-2.04D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 4.5409D+00 6.0334D-01 Trust test= 1.17D+00 RLast= 2.01D-01 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00600 0.01210 0.01994 0.02159 0.02309 Eigenvalues --- 0.02506 0.02625 0.02673 0.05639 0.10106 Eigenvalues --- 0.14373 0.14546 0.15667 0.15989 0.16083 Eigenvalues --- 0.20053 0.21036 0.21673 0.26172 0.26300 Eigenvalues --- 0.33719 0.36866 0.40830 0.42416 0.43711 Eigenvalues --- 0.46226 0.46834 0.48537 0.49515 0.52217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.32401397D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23453 -0.23453 Iteration 1 RMS(Cart)= 0.00690624 RMS(Int)= 0.00022033 Iteration 2 RMS(Cart)= 0.00012358 RMS(Int)= 0.00016785 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90262 0.00114 -0.00018 0.00334 0.00316 1.90577 R2 1.90452 0.00095 -0.00032 0.00297 0.00264 1.90716 R3 2.25731 -0.00008 0.00012 -0.00026 -0.00013 2.25718 R4 2.72177 -0.00041 -0.00051 -0.00075 -0.00128 2.72049 R5 2.66268 0.00077 0.00019 0.00207 0.00233 2.66501 R6 2.25627 0.00020 0.00008 0.00069 0.00077 2.25704 R7 2.66849 -0.00005 -0.00044 0.00032 -0.00019 2.66830 R8 2.72025 -0.00056 0.00000 -0.00109 -0.00116 2.71910 R9 1.92915 0.00031 -0.00153 0.00104 -0.00049 1.92867 R10 1.90485 0.00047 -0.00083 0.00141 0.00058 1.90543 R11 2.71250 -0.00237 0.00039 -0.00413 -0.00374 2.70876 R12 2.71300 -0.00194 -0.00184 -0.00423 -0.00597 2.70702 A1 2.14755 0.00033 -0.00062 0.00032 -0.00037 2.14718 A2 2.10178 0.00004 0.00153 -0.00013 0.00133 2.10311 A3 2.03242 -0.00038 -0.00088 -0.00016 -0.00090 2.03151 A4 2.10035 -0.00011 0.00199 0.00019 0.00222 2.10257 A5 2.14831 0.00020 -0.00112 -0.00022 -0.00130 2.14700 A6 2.03340 -0.00009 -0.00083 0.00004 -0.00087 2.03252 A7 2.19027 0.00036 0.00496 0.00126 0.00621 2.19647 A8 2.10839 -0.00012 -0.00283 -0.00100 -0.00389 2.10450 A9 1.96434 -0.00028 -0.00050 -0.00177 -0.00232 1.96202 A10 2.07013 0.00003 -0.00094 0.00067 -0.00027 2.06987 A11 2.07119 0.00002 -0.00063 0.00029 -0.00036 2.07083 A12 2.04001 0.00001 0.00092 0.00198 0.00290 2.04291 A13 2.20351 -0.00003 0.00108 -0.00365 -0.00335 2.20017 A14 1.96170 0.00026 -0.00050 0.00107 -0.00020 1.96150 A15 2.11081 -0.00030 -0.00203 -0.00135 -0.00377 2.10704 A16 1.82721 0.00012 -0.00143 0.00579 0.00428 1.83150 A17 1.83362 -0.00027 -0.00225 0.00313 0.00085 1.83447 A18 1.91685 0.00100 0.00105 0.00957 0.01077 1.92762 D1 0.05315 0.00020 0.00141 0.00879 0.01022 0.06337 D2 -2.61333 0.00005 0.00301 0.00233 0.00533 -2.60800 D3 3.13720 0.00009 0.00212 0.00936 0.01150 -3.13448 D4 0.47072 -0.00005 0.00372 0.00290 0.00661 0.47732 D5 0.21818 0.00027 0.01897 0.02685 0.04580 0.26397 D6 -3.06178 -0.00033 -0.00133 -0.01083 -0.01212 -3.07390 D7 -2.86748 0.00036 0.01836 0.02628 0.04461 -2.82287 D8 0.13574 -0.00024 -0.00194 -0.01140 -0.01331 0.12244 D9 -0.30610 0.00012 0.00143 -0.00078 0.00072 -0.30538 D10 3.06639 0.00038 -0.00692 0.00803 0.00113 3.06752 D11 2.78585 0.00013 0.00213 -0.00060 0.00164 2.78749 D12 -0.12484 0.00040 -0.00622 0.00821 0.00204 -0.12279 D13 -0.05161 -0.00027 0.00290 -0.00782 -0.00489 -0.05650 D14 2.61458 -0.00013 0.00122 -0.00124 0.00003 2.61461 D15 3.14111 -0.00028 0.00208 -0.00802 -0.00594 3.13517 D16 -0.47588 -0.00013 0.00040 -0.00144 -0.00102 -0.47691 D17 -1.28134 -0.00025 0.01128 -0.02320 -0.01194 -1.29328 D18 0.67931 -0.00007 0.00844 -0.01260 -0.00406 0.67525 D19 2.06340 -0.00010 0.00309 -0.01582 -0.01270 2.05071 D20 -2.25913 0.00009 0.00024 -0.00522 -0.00482 -2.26395 D21 -1.99167 -0.00006 -0.02408 -0.00624 -0.03025 -2.02193 D22 2.33503 -0.00050 -0.02177 -0.01863 -0.04039 2.29464 D23 1.27051 0.00048 -0.00643 0.02693 0.02050 1.29101 D24 -0.68597 0.00004 -0.00413 0.01453 0.01037 -0.67561 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.031019 0.001800 NO RMS Displacement 0.006919 0.001200 NO Predicted change in Energy=-6.187981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.635283 -1.550311 0.738976 2 1 0 0.436742 2.274006 -0.590264 3 5 0 1.361340 0.456833 -0.020364 4 1 0 2.471190 0.869440 0.136774 5 5 0 -1.047828 0.919257 0.074658 6 1 0 -1.913226 1.709991 0.303482 7 1 0 -0.305471 -1.489808 -1.052259 8 1 0 -1.970999 -0.850829 0.906882 9 7 0 -1.251001 -0.456038 0.321707 10 7 0 0.256980 1.299779 -0.397640 11 7 0 1.059301 -0.897867 0.229449 12 7 0 -0.249230 -1.416932 -0.035813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.222414 0.000000 3 B 2.163393 2.117022 0.000000 4 H 2.629940 2.576891 1.194447 0.000000 5 B 3.706639 2.116935 2.454986 3.519919 0.000000 6 H 4.838505 2.576673 3.521087 4.467372 1.194375 7 H 2.641725 3.864016 2.762694 3.832714 2.761273 8 H 3.677328 4.219390 3.697870 4.825498 2.162879 9 N 3.114832 3.336661 2.788309 3.955477 1.412002 10 N 3.363722 1.009226 1.439620 2.318084 1.438885 11 N 1.008492 3.334709 1.410264 2.263933 2.786735 12 N 2.041930 3.794864 2.470864 3.557804 2.471384 6 7 8 9 10 6 H 0.000000 7 H 3.829049 0.000000 8 H 2.631582 2.649624 0.000000 9 N 2.265073 1.962266 1.008309 0.000000 10 N 2.317248 2.920047 3.360176 2.423709 0.000000 11 N 3.955036 1.963612 3.105454 2.353979 2.422108 12 N 3.558321 1.020606 2.042947 1.433416 2.787057 11 12 11 N 0.000000 12 N 1.432496 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.272847 1.835735 0.605342 2 1 0 -2.432228 0.016793 -0.284966 3 5 0 -0.742363 1.232466 0.100104 4 1 0 -1.315961 2.241578 0.381850 5 5 0 -0.759286 -1.222461 0.098349 6 1 0 -1.346653 -2.225678 0.372371 7 1 0 1.300130 -0.009746 -1.284675 8 1 0 1.244036 -1.841403 0.629063 9 7 0 0.651236 -1.182110 0.148846 10 7 0 -1.424312 0.009453 -0.234093 11 7 0 0.665727 1.171824 0.149618 12 7 0 1.362503 -0.008781 -0.265978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3626136 5.1156549 2.7731857 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6740482615 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= 4.08D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000041 -0.000849 Ang= -0.10 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.417988065 A.U. after 12 cycles NFock= 12 Conv=0.50D-09 -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 0.000021692 0.000401906 0.000269329 2 1 -0.000140174 -0.000316733 -0.000304623 3 5 0.000085512 0.000916505 0.000105915 4 1 -0.000015486 -0.000165543 0.000172036 5 5 -0.000001750 0.000286489 -0.000056402 6 1 0.000019274 -0.000102558 0.000496798 7 1 0.000019865 -0.000142460 -0.000254237 8 1 -0.000234210 0.000097394 0.000068200 9 7 0.001504679 -0.000735190 -0.000907065 10 7 0.000123590 0.000032804 0.000191913 11 7 -0.000907334 -0.000962528 -0.000719409 12 7 -0.000475657 0.000689914 0.000937545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504679 RMS 0.000510700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201305 RMS 0.000290830 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -7.90D-05 DEPred=-6.19D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 4.5409D+00 2.7695D-01 Trust test= 1.28D+00 RLast= 9.23D-02 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00526 0.01182 0.01989 0.02136 0.02163 Eigenvalues --- 0.02371 0.02532 0.02672 0.05667 0.10147 Eigenvalues --- 0.14393 0.14559 0.15639 0.15997 0.16249 Eigenvalues --- 0.21035 0.21213 0.24020 0.26176 0.26334 Eigenvalues --- 0.33724 0.36893 0.40634 0.42039 0.44166 Eigenvalues --- 0.44731 0.46385 0.47423 0.49363 0.54212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.09317643D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37838 -0.40638 0.02801 Iteration 1 RMS(Cart)= 0.00605545 RMS(Int)= 0.00008713 Iteration 2 RMS(Cart)= 0.00005143 RMS(Int)= 0.00006154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90577 -0.00011 0.00122 -0.00036 0.00086 1.90663 R2 1.90716 -0.00027 0.00104 -0.00085 0.00019 1.90735 R3 2.25718 -0.00005 -0.00007 -0.00013 -0.00020 2.25698 R4 2.72049 -0.00028 -0.00042 -0.00092 -0.00134 2.71914 R5 2.66501 0.00054 0.00086 0.00133 0.00222 2.66723 R6 2.25704 0.00001 0.00028 -0.00011 0.00018 2.25722 R7 2.66830 0.00002 -0.00002 -0.00037 -0.00041 2.66789 R8 2.71910 -0.00021 -0.00044 -0.00034 -0.00082 2.71828 R9 1.92867 0.00026 0.00000 0.00010 0.00010 1.92876 R10 1.90543 0.00017 0.00032 -0.00012 0.00020 1.90563 R11 2.70876 -0.00120 -0.00146 -0.00224 -0.00370 2.70507 R12 2.70702 -0.00060 -0.00204 -0.00108 -0.00309 2.70393 A1 2.14718 0.00025 -0.00007 0.00133 0.00124 2.14842 A2 2.10311 -0.00017 0.00032 -0.00099 -0.00070 2.10241 A3 2.03151 -0.00009 -0.00024 -0.00039 -0.00057 2.03095 A4 2.10257 -0.00022 0.00060 -0.00116 -0.00054 2.10203 A5 2.14700 0.00025 -0.00036 0.00155 0.00121 2.14821 A6 2.03252 -0.00003 -0.00023 -0.00063 -0.00090 2.03163 A7 2.19647 -0.00048 0.00176 -0.00260 -0.00085 2.19563 A8 2.10450 0.00062 -0.00113 0.00265 0.00153 2.10603 A9 1.96202 -0.00014 -0.00082 -0.00048 -0.00130 1.96072 A10 2.06987 0.00021 0.00001 0.00103 0.00104 2.07090 A11 2.07083 0.00016 -0.00006 0.00068 0.00062 2.07145 A12 2.04291 -0.00040 0.00099 -0.00237 -0.00138 2.04153 A13 2.20017 -0.00049 -0.00139 -0.00375 -0.00540 2.19477 A14 1.96150 0.00012 -0.00002 0.00042 0.00012 1.96163 A15 2.10704 0.00034 -0.00118 0.00146 0.00013 2.10716 A16 1.83150 0.00019 0.00179 -0.00008 0.00170 1.83319 A17 1.83447 0.00006 0.00059 -0.00030 0.00026 1.83473 A18 1.92762 -0.00046 0.00395 -0.00233 0.00168 1.92930 D1 0.06337 0.00011 0.00370 0.00493 0.00862 0.07199 D2 -2.60800 0.00015 0.00166 0.00621 0.00785 -2.60015 D3 -3.13448 0.00001 0.00410 0.00388 0.00798 -3.12651 D4 0.47732 0.00005 0.00206 0.00516 0.00721 0.48453 D5 0.26397 0.00011 0.01506 0.00894 0.02394 0.28791 D6 -3.07390 -0.00010 -0.00443 -0.00350 -0.00790 -3.08180 D7 -2.82287 0.00020 0.01469 0.00988 0.02450 -2.79837 D8 0.12244 -0.00002 -0.00480 -0.00256 -0.00734 0.11510 D9 -0.30538 0.00013 0.00010 0.00695 0.00705 -0.29834 D10 3.06752 0.00020 0.00125 0.00941 0.01066 3.07818 D11 2.78749 0.00005 0.00036 0.00192 0.00229 2.78978 D12 -0.12279 0.00012 0.00152 0.00438 0.00590 -0.11689 D13 -0.05650 -0.00026 -0.00220 -0.01030 -0.01250 -0.06900 D14 2.61461 -0.00029 -0.00013 -0.01149 -0.01162 2.60299 D15 3.13517 -0.00016 -0.00250 -0.00505 -0.00755 3.12762 D16 -0.47691 -0.00019 -0.00043 -0.00623 -0.00667 -0.48357 D17 -1.29328 -0.00008 -0.00586 -0.00085 -0.00673 -1.30001 D18 0.67525 -0.00012 -0.00255 -0.00228 -0.00480 0.67045 D19 2.05071 0.00003 -0.00517 0.00163 -0.00357 2.04714 D20 -2.26395 0.00000 -0.00185 0.00020 -0.00164 -2.26559 D21 -2.02193 -0.00010 -0.00857 -0.01108 -0.01968 -2.04161 D22 2.29464 -0.00014 -0.01268 -0.00978 -0.02253 2.27211 D23 1.29101 0.00015 0.00853 0.00025 0.00880 1.29981 D24 -0.67561 0.00011 0.00442 0.00154 0.00595 -0.66966 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.023411 0.001800 NO RMS Displacement 0.006064 0.001200 NO Predicted change in Energy=-2.245141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628717 -1.543934 0.750450 2 1 0 0.435982 2.273098 -0.596552 3 5 0 1.360936 0.457447 -0.022178 4 1 0 2.469965 0.869942 0.140171 5 5 0 -1.046170 0.919307 0.075863 6 1 0 -1.908821 1.709868 0.315871 7 1 0 -0.306691 -1.492943 -1.054861 8 1 0 -1.968631 -0.852404 0.903938 9 7 0 -1.249218 -0.456555 0.318577 10 7 0 0.256961 1.299400 -0.400084 11 7 0 1.059154 -0.899359 0.223107 12 7 0 -0.249104 -1.416344 -0.038714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.219807 0.000000 3 B 2.161987 2.117082 0.000000 4 H 2.628105 2.578506 1.194342 0.000000 5 B 3.698330 2.116995 2.452975 3.517069 0.000000 6 H 4.825998 2.578341 3.517690 4.462074 1.194469 7 H 2.647178 3.865835 2.766123 3.836815 2.764836 8 H 3.666426 4.219289 3.695864 4.821923 2.162314 9 N 3.106673 3.335920 2.786470 3.952688 1.411784 10 N 3.360058 1.009325 1.438908 2.318123 1.438453 11 N 1.008945 3.335366 1.411439 2.264441 2.785967 12 N 2.040899 3.793746 2.470545 3.557026 2.470568 6 7 8 9 10 6 H 0.000000 7 H 3.834543 0.000000 8 H 2.629570 2.647494 0.000000 9 N 2.264613 1.961833 1.008414 0.000000 10 N 2.317690 2.922946 3.359165 2.422483 0.000000 11 N 3.952915 1.962416 3.103742 2.352396 2.422069 12 N 3.557188 1.020656 2.040439 1.431460 2.786028 11 12 11 N 0.000000 12 N 1.430860 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.260118 1.832810 0.621873 2 1 0 -2.431700 0.004462 -0.291577 3 5 0 -0.749025 1.227869 0.100744 4 1 0 -1.326784 2.232958 0.387876 5 5 0 -0.753449 -1.225101 0.099979 6 1 0 -1.334961 -2.229107 0.383835 7 1 0 1.304447 -0.003343 -1.284467 8 1 0 1.253224 -1.833606 0.627794 9 7 0 0.656734 -1.177556 0.147484 10 7 0 -1.423917 0.002435 -0.235841 11 7 0 0.660665 1.174837 0.146797 12 7 0 1.361950 -0.002290 -0.265432 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3705854 5.1151924 2.7761102 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7614944673 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= 4.06D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000045 0.000124 -0.002435 Ang= -0.28 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.418017756 A.U. after 11 cycles NFock= 11 Conv=0.70D-09 -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 -0.000017826 0.000427940 -0.000067147 2 1 -0.000110364 -0.000355055 -0.000078876 3 5 0.000015841 0.000139748 0.000156160 4 1 0.000026287 -0.000131974 0.000094295 5 5 -0.000299172 0.000108724 0.000211318 6 1 0.000002014 -0.000125973 0.000194596 7 1 0.000045750 -0.000154783 -0.000168223 8 1 -0.000275529 0.000291128 0.000119527 9 7 0.000440340 -0.000252998 -0.000327762 10 7 0.000300666 0.000601866 -0.000200172 11 7 0.000173142 -0.000345058 -0.000043939 12 7 -0.000301151 -0.000203565 0.000110222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601866 RMS 0.000234871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511626 RMS 0.000170002 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -2.97D-05 DEPred=-2.25D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 4.5409D+00 1.7256D-01 Trust test= 1.32D+00 RLast= 5.75D-02 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00533 0.01044 0.01725 0.01999 0.02166 Eigenvalues --- 0.02348 0.02540 0.02667 0.05728 0.10144 Eigenvalues --- 0.14400 0.14556 0.15353 0.15943 0.16019 Eigenvalues --- 0.20951 0.21138 0.22419 0.26200 0.26308 Eigenvalues --- 0.33707 0.37112 0.40296 0.42430 0.44044 Eigenvalues --- 0.46081 0.47318 0.47630 0.51336 0.56316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.75359261D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56124 -0.63858 -0.03400 0.11133 Iteration 1 RMS(Cart)= 0.00388962 RMS(Int)= 0.00008314 Iteration 2 RMS(Cart)= 0.00001373 RMS(Int)= 0.00008201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90663 -0.00032 0.00032 -0.00056 -0.00024 1.90639 R2 1.90735 -0.00035 0.00006 -0.00061 -0.00055 1.90680 R3 2.25698 -0.00001 -0.00016 0.00010 -0.00006 2.25692 R4 2.71914 0.00009 -0.00041 0.00021 -0.00018 2.71896 R5 2.66723 0.00011 0.00098 -0.00021 0.00073 2.66797 R6 2.25722 -0.00005 0.00000 -0.00015 -0.00015 2.25707 R7 2.66789 0.00005 -0.00001 -0.00004 -0.00002 2.66786 R8 2.71828 0.00026 -0.00037 0.00077 0.00042 2.71871 R9 1.92876 0.00018 0.00082 -0.00029 0.00052 1.92928 R10 1.90563 0.00015 0.00046 0.00012 0.00058 1.90620 R11 2.70507 0.00007 -0.00197 0.00080 -0.00116 2.70391 R12 2.70393 0.00027 -0.00040 0.00036 -0.00008 2.70385 A1 2.14842 0.00011 0.00102 0.00025 0.00130 2.14972 A2 2.10241 -0.00023 -0.00122 -0.00102 -0.00221 2.10020 A3 2.03095 0.00011 0.00017 0.00073 0.00083 2.03177 A4 2.10203 -0.00020 -0.00142 -0.00072 -0.00216 2.09987 A5 2.14821 0.00014 0.00131 0.00019 0.00149 2.14970 A6 2.03163 0.00006 -0.00004 0.00057 0.00055 2.03217 A7 2.19563 -0.00051 -0.00331 -0.00178 -0.00510 2.19052 A8 2.10603 0.00029 0.00250 -0.00007 0.00244 2.10847 A9 1.96072 0.00022 -0.00031 0.00155 0.00126 1.96198 A10 2.07090 0.00015 0.00105 0.00041 0.00146 2.07236 A11 2.07145 0.00011 0.00067 0.00031 0.00099 2.07244 A12 2.04153 -0.00029 -0.00143 -0.00065 -0.00210 2.03944 A13 2.19477 -0.00037 -0.00328 -0.00184 -0.00473 2.19003 A14 1.96163 0.00017 0.00032 0.00053 0.00122 1.96285 A15 2.10716 0.00019 0.00132 0.00004 0.00153 2.10870 A16 1.83319 0.00017 0.00130 0.00073 0.00206 1.83525 A17 1.83473 0.00005 0.00115 -0.00121 -0.00009 1.83464 A18 1.92930 -0.00038 -0.00039 0.00064 0.00014 1.92944 D1 0.07199 0.00005 0.00338 0.00140 0.00476 0.07675 D2 -2.60015 0.00007 0.00257 0.00116 0.00372 -2.59643 D3 -3.12651 0.00000 0.00258 0.00051 0.00308 -3.12342 D4 0.48453 0.00003 0.00177 0.00028 0.00204 0.48658 D5 0.28791 0.00003 0.00089 0.00484 0.00571 0.29362 D6 -3.08180 -0.00002 -0.00286 -0.00231 -0.00518 -3.08698 D7 -2.79837 0.00006 0.00158 0.00566 0.00722 -2.79116 D8 0.11510 0.00001 -0.00217 -0.00149 -0.00367 0.11143 D9 -0.29834 0.00006 0.00322 -0.00091 0.00227 -0.29606 D10 3.07818 0.00007 0.00918 0.00055 0.00973 3.08791 D11 2.78978 0.00004 0.00014 -0.00013 -0.00004 2.78974 D12 -0.11689 0.00005 0.00611 0.00133 0.00742 -0.10947 D13 -0.06900 -0.00009 -0.00802 0.00036 -0.00768 -0.07668 D14 2.60299 -0.00011 -0.00710 0.00062 -0.00651 2.59648 D15 3.12762 -0.00006 -0.00476 -0.00041 -0.00517 3.12245 D16 -0.48357 -0.00007 -0.00385 -0.00015 -0.00400 -0.48757 D17 -1.30001 -0.00007 -0.00821 -0.00134 -0.00956 -1.30957 D18 0.67045 -0.00010 -0.00639 -0.00207 -0.00852 0.66192 D19 2.04714 0.00004 -0.00248 0.00034 -0.00216 2.04498 D20 -2.26559 0.00001 -0.00066 -0.00039 -0.00113 -2.26672 D21 -2.04161 0.00000 0.00272 -0.00394 -0.00128 -2.04289 D22 2.27211 -0.00004 0.00081 -0.00443 -0.00368 2.26842 D23 1.29981 0.00012 0.00641 0.00262 0.00905 1.30886 D24 -0.66966 0.00007 0.00450 0.00212 0.00664 -0.66302 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.015481 0.001800 NO RMS Displacement 0.003890 0.001200 NO Predicted change in Energy=-7.059577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628391 -1.539370 0.752880 2 1 0 0.435849 2.274269 -0.598880 3 5 0 1.360405 0.458188 -0.023175 4 1 0 2.469506 0.868854 0.143029 5 5 0 -1.045197 0.919775 0.076336 6 1 0 -1.907101 1.708645 0.324063 7 1 0 -0.306641 -1.500847 -1.054695 8 1 0 -1.969622 -0.849331 0.901299 9 7 0 -1.249149 -0.456729 0.314529 10 7 0 0.257273 1.301045 -0.401158 11 7 0 1.058854 -0.899428 0.220131 12 7 0 -0.249487 -1.417548 -0.038771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.218205 0.000000 3 B 2.159703 2.117638 0.000000 4 H 2.622772 2.580965 1.194309 0.000000 5 B 3.695021 2.117561 2.451507 3.515704 0.000000 6 H 4.820082 2.580924 3.515795 4.460125 1.194388 7 H 2.648237 3.874346 2.771443 3.841486 2.772022 8 H 3.666590 4.218259 3.695042 4.820061 2.159830 9 N 3.105559 3.336448 2.785838 3.951579 1.411771 10 N 3.358530 1.009034 1.438811 2.318815 1.438678 11 N 1.008821 3.336356 1.411826 2.263339 2.785177 12 N 2.041563 3.796436 2.471919 3.557191 2.471738 6 7 8 9 10 6 H 0.000000 7 H 3.842302 0.000000 8 H 2.623042 2.648753 0.000000 9 N 2.263148 1.962977 1.008720 0.000000 10 N 2.318749 2.931843 3.358507 2.423074 0.000000 11 N 3.950916 1.962515 3.104540 2.351972 2.422935 12 N 3.557024 1.020934 2.040948 1.430845 2.789064 11 12 11 N 0.000000 12 N 1.430817 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.249395 1.835793 0.627418 2 1 0 -2.432563 -0.004225 -0.294960 3 5 0 -0.753851 1.224607 0.100372 4 1 0 -1.333069 2.227912 0.390649 5 5 0 -0.749560 -1.226896 0.100823 6 1 0 -1.325271 -2.232206 0.391463 7 1 0 1.313692 0.002871 -1.282929 8 1 0 1.256093 -1.830791 0.627636 9 7 0 0.660565 -1.175043 0.145084 10 7 0 -1.425201 -0.002464 -0.236918 11 7 0 0.656441 1.176925 0.145735 12 7 0 1.363735 0.002308 -0.263223 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3746595 5.1091067 2.7751116 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7432065958 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= 4.07D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000058 0.000301 -0.001728 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -272.418027537 A.U. after 10 cycles NFock= 10 Conv=0.42D-09 -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 -0.000059272 0.000117908 -0.000007985 2 1 -0.000022790 -0.000099379 0.000030299 3 5 -0.000101617 -0.000077429 0.000146094 4 1 0.000040617 -0.000043144 -0.000010926 5 5 -0.000088814 -0.000017758 0.000088953 6 1 -0.000020951 -0.000034687 0.000000128 7 1 -0.000058486 0.000010833 0.000080574 8 1 -0.000018077 0.000134369 0.000032126 9 7 -0.000034864 0.000053253 -0.000030413 10 7 0.000111556 0.000263797 -0.000125452 11 7 0.000271467 0.000095053 -0.000024662 12 7 -0.000018769 -0.000402817 -0.000178735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402817 RMS 0.000117608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228094 RMS 0.000075979 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -9.78D-06 DEPred=-7.06D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 4.5409D+00 8.8700D-02 Trust test= 1.39D+00 RLast= 2.96D-02 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00508 0.00966 0.01824 0.02027 0.02172 Eigenvalues --- 0.02363 0.02551 0.02665 0.05755 0.10375 Eigenvalues --- 0.13330 0.14409 0.14861 0.15787 0.16009 Eigenvalues --- 0.20593 0.21254 0.21454 0.26188 0.26310 Eigenvalues --- 0.33710 0.36980 0.40859 0.42405 0.43982 Eigenvalues --- 0.46172 0.47209 0.48668 0.51765 0.53840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.38614876D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31261 -0.34181 -0.00845 0.05978 -0.02212 Iteration 1 RMS(Cart)= 0.00121696 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90639 -0.00011 -0.00023 0.00016 -0.00007 1.90632 R2 1.90680 -0.00011 -0.00031 0.00016 -0.00015 1.90665 R3 2.25692 0.00002 0.00000 0.00010 0.00010 2.25702 R4 2.71896 0.00005 -0.00002 -0.00004 -0.00006 2.71890 R5 2.66797 -0.00005 0.00009 -0.00008 0.00002 2.66798 R6 2.25707 -0.00001 -0.00007 0.00006 -0.00002 2.25705 R7 2.66786 0.00001 -0.00003 -0.00003 -0.00006 2.66780 R8 2.71871 0.00010 0.00020 0.00003 0.00023 2.71894 R9 1.92928 -0.00008 0.00003 -0.00014 -0.00010 1.92918 R10 1.90620 -0.00002 0.00007 0.00001 0.00008 1.90629 R11 2.70391 0.00022 -0.00008 0.00028 0.00020 2.70411 R12 2.70385 0.00023 0.00012 0.00030 0.00042 2.70428 A1 2.14972 0.00001 0.00033 0.00002 0.00034 2.15006 A2 2.10020 -0.00010 -0.00058 -0.00041 -0.00099 2.09921 A3 2.03177 0.00009 0.00023 0.00045 0.00068 2.03246 A4 2.09987 -0.00006 -0.00055 -0.00016 -0.00072 2.09916 A5 2.14970 0.00002 0.00037 -0.00005 0.00033 2.15003 A6 2.03217 0.00004 0.00015 0.00021 0.00035 2.03252 A7 2.19052 -0.00018 -0.00134 -0.00050 -0.00184 2.18869 A8 2.10847 0.00010 0.00060 0.00039 0.00098 2.10945 A9 1.96198 0.00008 0.00047 -0.00004 0.00042 1.96241 A10 2.07236 0.00006 0.00035 0.00016 0.00051 2.07287 A11 2.07244 0.00004 0.00025 0.00010 0.00034 2.07278 A12 2.03944 -0.00011 -0.00064 -0.00030 -0.00094 2.03850 A13 2.19003 -0.00008 -0.00109 -0.00059 -0.00172 2.18831 A14 1.96285 0.00000 0.00034 -0.00046 -0.00017 1.96268 A15 2.10870 0.00008 0.00043 0.00031 0.00072 2.10941 A16 1.83525 -0.00001 0.00030 -0.00060 -0.00030 1.83495 A17 1.83464 0.00008 -0.00028 0.00061 0.00034 1.83498 A18 1.92944 -0.00020 -0.00031 -0.00004 -0.00035 1.92910 D1 0.07675 -0.00002 0.00098 -0.00070 0.00029 0.07704 D2 -2.59643 0.00000 0.00102 -0.00061 0.00040 -2.59603 D3 -3.12342 0.00001 0.00050 0.00050 0.00100 -3.12243 D4 0.48658 0.00003 0.00053 0.00058 0.00111 0.48768 D5 0.29362 0.00004 0.00115 0.00317 0.00432 0.29795 D6 -3.08698 0.00001 -0.00106 -0.00094 -0.00200 -3.08898 D7 -2.79116 0.00002 0.00159 0.00200 0.00359 -2.78756 D8 0.11143 -0.00002 -0.00062 -0.00211 -0.00273 0.10870 D9 -0.29606 -0.00001 0.00061 -0.00129 -0.00066 -0.29673 D10 3.08791 -0.00002 0.00203 -0.00049 0.00154 3.08945 D11 2.78974 -0.00003 0.00006 -0.00142 -0.00135 2.78839 D12 -0.10947 -0.00003 0.00148 -0.00063 0.00086 -0.10861 D13 -0.07668 0.00000 -0.00158 0.00071 -0.00086 -0.07754 D14 2.59648 -0.00001 -0.00158 0.00065 -0.00093 2.59556 D15 3.12245 0.00002 -0.00098 0.00086 -0.00012 3.12233 D16 -0.48757 0.00001 -0.00098 0.00079 -0.00018 -0.48776 D17 -1.30957 -0.00003 -0.00128 -0.00117 -0.00245 -1.31201 D18 0.66192 -0.00003 -0.00157 -0.00079 -0.00236 0.65956 D19 2.04498 0.00000 0.00020 -0.00040 -0.00019 2.04479 D20 -2.26672 0.00000 -0.00010 -0.00003 -0.00011 -2.26683 D21 -2.04289 -0.00005 -0.00096 -0.00175 -0.00270 -2.04559 D22 2.26842 0.00001 -0.00103 -0.00135 -0.00237 2.26605 D23 1.30886 0.00000 0.00119 0.00190 0.00309 1.31195 D24 -0.66302 0.00006 0.00112 0.00230 0.00342 -0.65960 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004552 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-9.508643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628191 -1.537752 0.753678 2 1 0 0.435989 2.275074 -0.598653 3 5 0 1.360112 0.458449 -0.023192 4 1 0 2.469383 0.868351 0.144140 5 5 0 -1.044909 0.919779 0.076068 6 1 0 -1.907039 1.707944 0.325206 7 1 0 -0.307689 -1.503256 -1.054638 8 1 0 -1.969221 -0.848009 0.901417 9 7 0 -1.248832 -0.456823 0.313526 10 7 0 0.257487 1.301831 -0.401367 11 7 0 1.059113 -0.899614 0.218353 12 7 0 -0.249504 -1.418452 -0.038952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.217557 0.000000 3 B 2.158752 2.117849 0.000000 4 H 2.620776 2.581725 1.194362 0.000000 5 B 3.693789 2.117813 2.450878 3.515327 0.000000 6 H 4.818297 2.581653 3.515238 4.459907 1.194379 7 H 2.649307 3.877726 2.773757 3.843659 2.773642 8 H 3.665917 4.217689 3.694076 4.818772 2.158850 9 N 3.104739 3.336758 2.785264 3.950937 1.411739 10 N 3.358004 1.008953 1.438781 2.319044 1.438799 11 N 1.008783 3.336829 1.411835 2.262756 2.785201 12 N 2.041626 3.798066 2.472625 3.557434 2.472494 6 7 8 9 10 6 H 0.000000 7 H 3.843657 0.000000 8 H 2.620836 2.648809 0.000000 9 N 2.262651 1.962816 1.008763 0.000000 10 N 2.319054 2.935081 3.358168 2.423414 0.000000 11 N 3.950802 1.962916 3.104843 2.351964 2.423431 12 N 3.557300 1.020879 2.041354 1.430954 2.790757 11 12 11 N 0.000000 12 N 1.431041 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.249276 1.834056 0.629497 2 1 0 -2.433164 -0.002342 -0.295200 3 5 0 -0.753027 1.224762 0.100578 4 1 0 -1.330667 2.228794 0.391703 5 5 0 -0.750659 -1.226115 0.100634 6 1 0 -1.326402 -2.231111 0.392257 7 1 0 1.316834 0.001161 -1.282246 8 1 0 1.253020 -1.831859 0.628815 9 7 0 0.659477 -1.175357 0.144755 10 7 0 -1.425882 -0.001325 -0.237161 11 7 0 0.657294 1.176606 0.144771 12 7 0 1.364759 0.001229 -0.262492 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3761305 5.1059508 2.7744179 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7260610842 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= 4.07D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\project 2\Borazine\Borazine Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000113 0.000394 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -272.418028773 A.U. after 9 cycles NFock= 9 Conv=0.56D-09 -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 -0.000032386 0.000028078 -0.000010641 2 1 -0.000001696 -0.000037491 0.000039018 3 5 -0.000046039 -0.000038983 0.000025884 4 1 0.000012788 -0.000011742 -0.000010932 5 5 0.000016953 0.000007508 0.000052477 6 1 -0.000016993 -0.000009873 -0.000030324 7 1 0.000019487 0.000011853 0.000044518 8 1 0.000019628 0.000048238 0.000007504 9 7 -0.000142221 0.000052029 0.000027349 10 7 0.000013559 0.000092876 -0.000053670 11 7 0.000142752 0.000042420 -0.000002041 12 7 0.000014169 -0.000184914 -0.000089142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184914 RMS 0.000057537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165635 RMS 0.000032310 Search for a local minimum. Step number 16 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 10 11 12 13 14 15 16 DE= -1.24D-06 DEPred=-9.51D-07 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 4.5409D+00 3.1546D-02 Trust test= 1.30D+00 RLast= 1.05D-02 DXMaxT set to 2.70D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00508 0.00900 0.01941 0.02001 0.02204 Eigenvalues --- 0.02362 0.02548 0.02614 0.05417 0.10466 Eigenvalues --- 0.12623 0.14416 0.14985 0.15688 0.16001 Eigenvalues --- 0.20396 0.21240 0.21553 0.26177 0.26313 Eigenvalues --- 0.33709 0.37002 0.40758 0.41754 0.43976 Eigenvalues --- 0.44613 0.46224 0.47453 0.49776 0.53043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.16449611D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41470 -0.40675 -0.10149 0.11538 -0.02184 Iteration 1 RMS(Cart)= 0.00051238 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90632 -0.00004 -0.00004 0.00000 -0.00004 1.90628 R2 1.90665 -0.00004 -0.00003 -0.00006 -0.00009 1.90656 R3 2.25702 0.00001 0.00006 0.00000 0.00006 2.25707 R4 2.71890 0.00002 0.00007 -0.00007 0.00001 2.71891 R5 2.66798 -0.00002 -0.00014 0.00006 -0.00009 2.66789 R6 2.25705 0.00000 -0.00001 0.00001 0.00001 2.25706 R7 2.66780 0.00002 0.00001 0.00003 0.00004 2.66784 R8 2.71894 0.00002 0.00015 -0.00007 0.00008 2.71901 R9 1.92918 -0.00005 -0.00006 -0.00001 -0.00007 1.92911 R10 1.90629 -0.00003 0.00003 -0.00005 -0.00002 1.90627 R11 2.70411 0.00017 0.00034 0.00017 0.00051 2.70462 R12 2.70428 0.00009 0.00033 0.00002 0.00036 2.70464 A1 2.15006 -0.00001 0.00003 -0.00001 0.00002 2.15009 A2 2.09921 -0.00003 -0.00033 -0.00007 -0.00040 2.09881 A3 2.03246 0.00004 0.00032 0.00007 0.00039 2.03285 A4 2.09916 -0.00002 -0.00021 -0.00003 -0.00025 2.09891 A5 2.15003 0.00000 0.00001 0.00000 0.00001 2.15004 A6 2.03252 0.00002 0.00022 0.00005 0.00027 2.03279 A7 2.18869 -0.00004 -0.00059 -0.00004 -0.00063 2.18806 A8 2.10945 0.00000 0.00020 0.00008 0.00027 2.10973 A9 1.96241 0.00004 0.00026 -0.00014 0.00012 1.96253 A10 2.07287 0.00000 0.00012 -0.00007 0.00005 2.07292 A11 2.07278 0.00000 0.00008 -0.00003 0.00006 2.07284 A12 2.03850 -0.00001 -0.00021 -0.00002 -0.00024 2.03826 A13 2.18831 0.00000 -0.00032 -0.00007 -0.00040 2.18791 A14 1.96268 -0.00001 -0.00007 -0.00011 -0.00019 1.96249 A15 2.10941 0.00001 0.00021 0.00005 0.00026 2.10968 A16 1.83495 0.00001 -0.00017 0.00007 -0.00011 1.83484 A17 1.83498 -0.00001 0.00014 -0.00043 -0.00030 1.83468 A18 1.92910 -0.00004 -0.00006 -0.00003 -0.00009 1.92901 D1 0.07704 -0.00001 -0.00043 -0.00019 -0.00061 0.07643 D2 -2.59603 0.00000 -0.00042 0.00008 -0.00034 -2.59637 D3 -3.12243 -0.00001 -0.00006 -0.00037 -0.00043 -3.12286 D4 0.48768 0.00000 -0.00005 -0.00010 -0.00016 0.48753 D5 0.29795 0.00002 0.00060 0.00066 0.00126 0.29921 D6 -3.08898 0.00001 -0.00040 -0.00008 -0.00047 -3.08945 D7 -2.78756 0.00001 0.00023 0.00084 0.00107 -2.78649 D8 0.10870 0.00000 -0.00077 0.00010 -0.00066 0.10803 D9 -0.29673 -0.00002 -0.00090 -0.00061 -0.00151 -0.29824 D10 3.08945 -0.00001 -0.00026 -0.00003 -0.00029 3.08916 D11 2.78839 -0.00001 -0.00074 -0.00014 -0.00088 2.78751 D12 -0.10861 0.00000 -0.00009 0.00043 0.00034 -0.10827 D13 -0.07754 0.00002 0.00065 0.00062 0.00126 -0.07628 D14 2.59556 0.00002 0.00065 0.00034 0.00099 2.59655 D15 3.12233 0.00002 0.00049 0.00014 0.00062 3.12295 D16 -0.48776 0.00001 0.00049 -0.00014 0.00035 -0.48741 D17 -1.31201 0.00000 -0.00072 0.00001 -0.00071 -1.31272 D18 0.65956 -0.00002 -0.00069 -0.00047 -0.00115 0.65841 D19 2.04479 0.00002 -0.00004 0.00051 0.00047 2.04526 D20 -2.26683 0.00000 -0.00001 0.00003 0.00003 -2.26680 D21 -2.04559 0.00000 0.00005 -0.00061 -0.00056 -2.04614 D22 2.26605 0.00001 0.00021 -0.00045 -0.00023 2.26581 D23 1.31195 0.00001 0.00098 0.00003 0.00101 1.31296 D24 -0.65960 0.00002 0.00114 0.00019 0.00133 -0.65827 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001748 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-1.743462D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R2 R(2,10) 1.009 -DE/DX = 0.0 ! ! R3 R(3,4) 1.1944 -DE/DX = 0.0 ! ! R4 R(3,10) 1.4388 -DE/DX = 0.0 ! ! R5 R(3,11) 1.4118 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1944 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4117 -DE/DX = 0.0 ! ! R8 R(5,10) 1.4388 -DE/DX = 0.0 ! ! R9 R(7,12) 1.0209 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0088 -DE/DX = 0.0 ! ! R11 R(9,12) 1.431 -DE/DX = 0.0002 ! ! R12 R(11,12) 1.431 -DE/DX = 0.0001 ! ! A1 A(4,3,10) 123.1896 -DE/DX = 0.0 ! ! A2 A(4,3,11) 120.2759 -DE/DX = 0.0 ! ! A3 A(10,3,11) 116.4512 -DE/DX = 0.0 ! ! A4 A(6,5,9) 120.2729 -DE/DX = 0.0 ! ! A5 A(6,5,10) 123.1877 -DE/DX = 0.0 ! ! A6 A(9,5,10) 116.455 -DE/DX = 0.0 ! ! A7 A(5,9,8) 125.4026 -DE/DX = 0.0 ! ! A8 A(5,9,12) 120.8628 -DE/DX = 0.0 ! ! A9 A(8,9,12) 112.4376 -DE/DX = 0.0 ! ! A10 A(2,10,3) 118.7667 -DE/DX = 0.0 ! ! A11 A(2,10,5) 118.7616 -DE/DX = 0.0 ! ! A12 A(3,10,5) 116.7974 -DE/DX = 0.0 ! ! A13 A(1,11,3) 125.3809 -DE/DX = 0.0 ! ! A14 A(1,11,12) 112.4532 -DE/DX = 0.0 ! ! A15 A(3,11,12) 120.8604 -DE/DX = 0.0 ! ! A16 A(7,12,9) 105.1349 -DE/DX = 0.0 ! ! A17 A(7,12,11) 105.1368 -DE/DX = 0.0 ! ! A18 A(9,12,11) 110.5291 -DE/DX = 0.0 ! ! D1 D(4,3,10,2) 4.4141 -DE/DX = 0.0 ! ! D2 D(4,3,10,5) -148.7417 -DE/DX = 0.0 ! ! D3 D(11,3,10,2) -178.9019 -DE/DX = 0.0 ! ! D4 D(11,3,10,5) 27.9422 -DE/DX = 0.0 ! ! D5 D(4,3,11,1) 17.0711 -DE/DX = 0.0 ! ! D6 D(4,3,11,12) -176.9855 -DE/DX = 0.0 ! ! D7 D(10,3,11,1) -159.7156 -DE/DX = 0.0 ! ! D8 D(10,3,11,12) 6.2278 -DE/DX = 0.0 ! ! D9 D(6,5,9,8) -17.0013 -DE/DX = 0.0 ! ! D10 D(6,5,9,12) 177.0126 -DE/DX = 0.0 ! ! D11 D(10,5,9,8) 159.7633 -DE/DX = 0.0 ! ! D12 D(10,5,9,12) -6.2229 -DE/DX = 0.0 ! ! D13 D(6,5,10,2) -4.4427 -DE/DX = 0.0 ! ! D14 D(6,5,10,3) 148.7146 -DE/DX = 0.0 ! ! D15 D(9,5,10,2) 178.8963 -DE/DX = 0.0 ! ! D16 D(9,5,10,3) -27.9464 -DE/DX = 0.0 ! ! D17 D(5,9,12,7) -75.1728 -DE/DX = 0.0 ! ! D18 D(5,9,12,11) 37.7901 -DE/DX = 0.0 ! ! D19 D(8,9,12,7) 117.1576 -DE/DX = 0.0 ! ! D20 D(8,9,12,11) -129.8796 -DE/DX = 0.0 ! ! D21 D(1,11,12,7) -117.2034 -DE/DX = 0.0 ! ! D22 D(1,11,12,9) 129.8349 -DE/DX = 0.0 ! ! D23 D(3,11,12,7) 75.1692 -DE/DX = 0.0 ! ! D24 D(3,11,12,9) -37.7924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628191 -1.537752 0.753678 2 1 0 0.435989 2.275074 -0.598653 3 5 0 1.360112 0.458449 -0.023192 4 1 0 2.469383 0.868351 0.144140 5 5 0 -1.044909 0.919779 0.076068 6 1 0 -1.907039 1.707944 0.325206 7 1 0 -0.307689 -1.503256 -1.054638 8 1 0 -1.969221 -0.848009 0.901417 9 7 0 -1.248832 -0.456823 0.313526 10 7 0 0.257487 1.301831 -0.401367 11 7 0 1.059113 -0.899614 0.218353 12 7 0 -0.249504 -1.418452 -0.038952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.217557 0.000000 3 B 2.158752 2.117849 0.000000 4 H 2.620776 2.581725 1.194362 0.000000 5 B 3.693789 2.117813 2.450878 3.515327 0.000000 6 H 4.818297 2.581653 3.515238 4.459907 1.194379 7 H 2.649307 3.877726 2.773757 3.843659 2.773642 8 H 3.665917 4.217689 3.694076 4.818772 2.158850 9 N 3.104739 3.336758 2.785264 3.950937 1.411739 10 N 3.358004 1.008953 1.438781 2.319044 1.438799 11 N 1.008783 3.336829 1.411835 2.262756 2.785201 12 N 2.041626 3.798066 2.472625 3.557434 2.472494 6 7 8 9 10 6 H 0.000000 7 H 3.843657 0.000000 8 H 2.620836 2.648809 0.000000 9 N 2.262651 1.962816 1.008763 0.000000 10 N 2.319054 2.935081 3.358168 2.423414 0.000000 11 N 3.950802 1.962916 3.104843 2.351964 2.423431 12 N 3.557300 1.020879 2.041354 1.430954 2.790757 11 12 11 N 0.000000 12 N 1.431041 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 1.249276 1.834056 0.629497 2 1 0 -2.433164 -0.002342 -0.295200 3 5 0 -0.753027 1.224762 0.100578 4 1 0 -1.330667 2.228794 0.391703 5 5 0 -0.750659 -1.226115 0.100634 6 1 0 -1.326402 -2.231111 0.392257 7 1 0 1.316834 0.001161 -1.282246 8 1 0 1.253020 -1.831859 0.628815 9 7 0 0.659477 -1.175357 0.144755 10 7 0 -1.425882 -0.001325 -0.237161 11 7 0 0.657294 1.176606 0.144771 12 7 0 1.364759 0.001229 -0.262492 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3761305 5.1059508 2.7744179 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38105 -14.34252 -14.34252 -14.30889 -6.74228 Alpha occ. eigenvalues -- -6.74228 -0.99936 -0.85140 -0.84646 -0.71239 Alpha occ. eigenvalues -- -0.55880 -0.53267 -0.50458 -0.48418 -0.43826 Alpha occ. eigenvalues -- -0.43575 -0.38708 -0.33006 -0.32091 -0.26979 Alpha occ. eigenvalues -- -0.26677 -0.22627 Alpha virt. eigenvalues -- 0.03488 0.06967 0.09586 0.09876 0.12010 Alpha virt. eigenvalues -- 0.12710 0.17483 0.18035 0.18944 0.25252 Alpha virt. eigenvalues -- 0.27428 0.28087 0.33740 0.35226 0.43324 Alpha virt. eigenvalues -- 0.44002 0.48985 0.50653 0.56308 0.60674 Alpha virt. eigenvalues -- 0.62239 0.63156 0.64459 0.72453 0.73965 Alpha virt. eigenvalues -- 0.77164 0.79654 0.81104 0.84719 0.86241 Alpha virt. eigenvalues -- 0.86447 0.88048 0.88835 0.90649 0.95576 Alpha virt. eigenvalues -- 0.97035 1.00945 1.06919 1.08487 1.13282 Alpha virt. eigenvalues -- 1.16108 1.21987 1.25014 1.27081 1.28784 Alpha virt. eigenvalues -- 1.30801 1.35662 1.37841 1.56200 1.65635 Alpha virt. eigenvalues -- 1.68930 1.71510 1.73675 1.78545 1.85502 Alpha virt. eigenvalues -- 1.88429 1.93320 1.94350 1.98519 1.99449 Alpha virt. eigenvalues -- 2.01869 2.06812 2.14759 2.22596 2.25209 Alpha virt. eigenvalues -- 2.30677 2.32268 2.33831 2.36220 2.38108 Alpha virt. eigenvalues -- 2.40126 2.43514 2.45160 2.52504 2.54150 Alpha virt. eigenvalues -- 2.57696 2.60834 2.64421 2.65284 2.70937 Alpha virt. eigenvalues -- 2.74579 2.85042 2.87746 2.92646 3.00529 Alpha virt. eigenvalues -- 3.09220 3.15707 3.18955 3.35676 3.36664 Alpha virt. eigenvalues -- 3.44366 3.51009 3.62723 3.85015 3.99084 Alpha virt. eigenvalues -- 4.10758 4.18324 4.36011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.453183 -0.000095 -0.039195 0.000984 0.000964 0.000023 2 H -0.000095 0.456026 -0.030312 -0.003435 -0.030314 -0.003436 3 B -0.039195 -0.030312 3.496351 0.387303 -0.007502 0.003723 4 H 0.000984 -0.003435 0.387303 0.762819 0.003723 -0.000058 5 B 0.000964 -0.030314 -0.007502 0.003723 3.496377 0.387299 6 H 0.000023 -0.003436 0.003723 -0.000058 0.387299 0.762835 7 H 0.005338 0.000002 0.002680 0.000082 0.002680 0.000082 8 H -0.000034 -0.000095 0.000963 0.000023 -0.039190 0.000981 9 N 0.004104 0.002412 -0.007024 -0.000132 0.455775 -0.035928 10 N 0.001407 0.358962 0.445833 -0.033774 0.445803 -0.033774 11 N 0.353437 0.002413 0.455718 -0.035929 -0.007027 -0.000132 12 N -0.040015 -0.000036 -0.037256 0.002960 -0.037263 0.002961 7 8 9 10 11 12 1 H 0.005338 -0.000034 0.004104 0.001407 0.353437 -0.040015 2 H 0.000002 -0.000095 0.002412 0.358962 0.002413 -0.000036 3 B 0.002680 0.000963 -0.007024 0.445833 0.455718 -0.037256 4 H 0.000082 0.000023 -0.000132 -0.033774 -0.035929 0.002960 5 B 0.002680 -0.039190 0.455775 0.445803 -0.007027 -0.037263 6 H 0.000082 0.000981 -0.035928 -0.033774 -0.000132 0.002961 7 H 0.491128 0.005339 -0.074410 0.002572 -0.074390 0.365165 8 H 0.005339 0.453168 0.353455 0.001408 0.004107 -0.040033 9 N -0.074410 0.353455 6.554819 -0.030134 -0.075048 0.226346 10 N 0.002572 0.001408 -0.030134 6.386239 -0.030146 -0.010946 11 N -0.074390 0.004107 -0.075048 -0.030146 6.554962 0.226383 12 N 0.365165 -0.040033 0.226346 -0.010946 0.226383 6.619396 Mulliken charges: 1 1 H 0.259898 2 H 0.247906 3 B 0.328718 4 H -0.084567 5 B 0.328675 6 H -0.084577 7 H 0.273732 8 H 0.259908 9 N -0.374235 10 N -0.503450 11 N -0.374347 12 N -0.277661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 3 B 0.244151 5 B 0.244098 9 N -0.114327 10 N -0.255543 11 N -0.114449 12 N -0.003929 Electronic spatial extent (au): = 463.7075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1725 Y= -0.0005 Z= 0.0109 Tot= 0.1728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2594 YY= -35.1017 ZZ= -34.4327 XY= -0.0001 XZ= 0.9033 YZ= 0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0052 YY= -0.8371 ZZ= -0.1681 XY= -0.0001 XZ= 0.9033 YZ= 0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6801 YYY= 0.0348 ZZZ= -3.3207 XYY= 14.1425 XXY= -0.0362 XXZ= -1.3036 XZZ= 6.7913 YZZ= 0.0087 YYZ= 4.0630 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.0098 YYYY= -300.0369 ZZZZ= -48.2137 XXXY= 0.0126 XXXZ= 9.0785 YYYX= 0.0210 YYYZ= 0.0405 ZZZX= -1.7761 ZZZY= 0.0038 XXYY= -90.7920 XXZZ= -52.1902 YYZZ= -56.3982 XXYZ= -0.0088 YYXZ= 10.9408 ZZXY= 0.0076 N-N= 2.217260610842D+02 E-N=-1.077938185175D+03 KE= 2.698796051549D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RB3LYP|6-31G(d,p)|B2H6N4|PS3712| 11-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity scf=conver=9|| Borazine Optimisation||0,1|H,1.6281913172,-1.5377518381,0.7536782771|H ,0.4359888868,2.2750743966,-0.5986525023|B,1.3601123451,0.4584491991,- 0.0231919688|H,2.4693827875,0.8683506488,0.1441404825|B,-1.0449089224, 0.9197793921,0.0760680526|H,-1.9070394326,1.7079440183,0.3252060544|H, -0.3076889661,-1.503255746,-1.0546379898|H,-1.9692211665,-0.8480093925 ,0.901417057|N,-1.248832362,-0.4568231649,0.3135263456|N,0.2574873362, 1.3018313599,-0.4013668279|N,1.0591134007,-0.899613651,0.2183534991|N, -0.2495042237,-1.4184520022,-0.0389522896||Version=EM64W-G09RevD.01|St ate=1-A|HF=-272.4180288|RMSD=5.598e-010|RMSF=5.754e-005|Dipole=-0.0122 647,-0.0654653,0.0136793|Quadrupole=-0.5905361,0.5151025,0.0754337,0.1 885957,-0.1147142,-0.7570865|PG=C01 [X(B2H6N4)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 8 minutes 17.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 21:30:50 2015.