Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\h mr17_bh3nh3_opt_321g.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- bh3nh3 pre opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -2.34915 -0.2347 -0.25792 H -2.20395 0.70052 0.44684 H -3.41772 -0.20833 -0.75778 H -1.4838 -1.02907 -0.36993 N -1.97747 0.40395 -1.17535 H -2.54636 0.74557 -1.92346 H -1.89707 1.363 -0.90378 H -1.2614 -0.09634 -1.66213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 estimate D2E/DX2 ! ! R4 R(1,5) 1.178 estimate D2E/DX2 ! ! R5 R(5,6) 1.0 estimate D2E/DX2 ! ! R6 R(5,7) 1.0 estimate D2E/DX2 ! ! R7 R(5,8) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2873 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 89.8079 estimate D2E/DX2 ! ! A4 A(3,1,4) 129.7117 estimate D2E/DX2 ! ! A5 A(3,1,5) 86.7722 estimate D2E/DX2 ! ! A6 A(4,1,5) 93.4202 estimate D2E/DX2 ! ! A7 A(1,5,6) 126.04 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.5 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.5 estimate D2E/DX2 ! ! A10 A(6,5,7) 85.4842 estimate D2E/DX2 ! ! A11 A(6,5,8) 102.3633 estimate D2E/DX2 ! ! A12 A(7,5,8) 123.6712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -107.8626 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -8.9826 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 129.5516 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 2.47 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 101.35 estimate D2E/DX2 ! ! D6 D(3,1,5,8) -120.1157 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 132.0914 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -129.0286 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 9.5057 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.349147 -0.234698 -0.257920 2 1 0 -2.203947 0.700516 0.446844 3 1 0 -3.417718 -0.208335 -0.757780 4 1 0 -1.483797 -1.029067 -0.369932 5 7 0 -1.977474 0.403947 -1.175354 6 1 0 -2.546357 0.745575 -1.923460 7 1 0 -1.897071 1.363000 -0.903780 8 1 0 -1.261403 -0.096342 -1.662134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 1.936587 0.000000 4 H 1.180000 2.043820 2.136370 0.000000 5 N 1.178004 1.664563 1.619741 1.716377 0.000000 6 H 1.942640 2.395332 1.740122 2.586858 1.000000 7 H 1.781613 1.535331 2.191523 2.485513 1.000000 8 H 1.781613 2.443596 2.340959 1.609105 1.000000 6 7 8 6 H 0.000000 7 H 1.357400 0.000000 8 H 1.558275 1.763194 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.722358 -0.023039 0.051138 2 1 0 -0.733442 -0.790411 -0.845198 3 1 0 -0.550342 -0.589004 1.072164 4 1 0 -0.877838 1.128216 -0.155834 5 7 0 0.450652 0.048754 -0.030032 6 1 0 1.109781 -0.336678 0.615716 7 1 0 0.784596 -0.648012 -0.664854 8 1 0 0.724470 1.009807 -0.067463 --------------------------------------------------------------------- Rotational constants (GHZ): 76.2991435 32.9406170 30.7534629 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 48.6742852433 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 8.88D-03 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.4456207951 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.9868 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32129 -6.60944 -1.03899 -0.66036 -0.63370 Alpha occ. eigenvalues -- -0.56230 -0.31151 -0.26349 -0.22695 Alpha virt. eigenvalues -- 0.04256 0.06628 0.08909 0.19620 0.23309 Alpha virt. eigenvalues -- 0.25442 0.37907 0.47618 0.49168 0.71304 Alpha virt. eigenvalues -- 0.82088 0.89177 0.99682 1.02989 1.08689 Alpha virt. eigenvalues -- 1.15044 1.19848 1.29432 1.34737 1.39919 Alpha virt. eigenvalues -- 2.57330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.780889 0.458154 0.430935 0.439314 0.036270 -0.045110 2 H 0.458154 0.917764 -0.040074 -0.026296 -0.098608 0.021968 3 H 0.430935 -0.040074 0.886647 -0.013137 -0.122905 -0.088114 4 H 0.439314 -0.026296 -0.013137 0.866641 -0.078831 0.013443 5 N 0.036270 -0.098608 -0.122905 -0.078831 6.941836 0.311062 6 H -0.045110 0.021968 -0.088114 0.013443 0.311062 0.609215 7 H -0.081350 -0.097843 0.033457 0.012703 0.336870 -0.083030 8 H -0.064270 0.013384 0.022571 -0.063655 0.325541 -0.049579 7 8 1 B -0.081350 -0.064270 2 H -0.097843 0.013384 3 H 0.033457 0.022571 4 H 0.012703 -0.063655 5 N 0.336870 0.325541 6 H -0.083030 -0.049579 7 H 0.532318 -0.006578 8 H -0.006578 0.472106 Mulliken charges: 1 1 B 0.045168 2 H -0.148449 3 H -0.109379 4 H -0.150181 5 N -0.651235 6 H 0.310144 7 H 0.353452 8 H 0.350480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.362842 5 N 0.362842 Electronic spatial extent (au): = 88.0943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6099 Y= 0.3303 Z= -0.2882 Tot= 5.6270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6463 YY= -15.1594 ZZ= -16.7295 XY= -0.5959 XZ= 0.1162 YZ= 0.3431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4679 YY= 1.0190 ZZ= -0.5511 XY= -0.5959 XZ= 0.1162 YZ= 0.3431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.1484 YYY= 1.6720 ZZZ= -1.4516 XYY= 7.6972 XXY= -0.3945 XXZ= 0.4973 XZZ= 6.2925 YZZ= 0.6594 YYZ= -0.4486 XYZ= 0.3129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.5388 YYYY= -35.4208 ZZZZ= -34.0871 XXXY= -0.6156 XXXZ= 0.2338 YYYX= 0.7030 YYYZ= 0.4134 ZZZX= 0.7598 ZZZY= 0.7082 XXYY= -17.6109 XXZZ= -17.0085 YYZZ= -11.7798 XXYZ= -0.0458 YYXZ= -0.5498 ZZXY= -1.7718 N-N= 4.867428524325D+01 E-N=-2.887019986754D+02 KE= 8.354695221827D+01 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 5 -0.168720575 -0.235415102 0.362534648 2 1 -0.017569666 -0.027880926 0.088227516 3 1 -0.062214106 -0.057480684 0.049832577 4 1 -0.011791485 -0.053953319 0.052768701 5 7 0.195115708 0.328359596 -0.468146478 6 1 -0.036157583 -0.016835001 -0.047638742 7 1 0.060621770 0.034410228 -0.008106820 8 1 0.040715938 0.028795208 -0.029471402 ------------------------------------------------------------------- Cartesian Forces: Max 0.468146478 RMS 0.160321640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.716244913 RMS 0.150679941 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05158 0.07767 0.08414 0.10543 0.10562 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.26185 0.26185 0.26185 0.47688 Eigenvalues --- 0.47688 0.47688 1.16700 RFO step: Lambda=-4.93962826D-01 EMin= 5.15766151D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.11792455 RMS(Int)= 0.01004545 Iteration 2 RMS(Cart)= 0.00523904 RMS(Int)= 0.00833236 Iteration 3 RMS(Cart)= 0.00015333 RMS(Int)= 0.00833187 Iteration 4 RMS(Cart)= 0.00001025 RMS(Int)= 0.00833187 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00833187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.02843 0.00000 0.01658 0.01658 2.24645 R2 2.22988 0.03395 0.00000 0.01979 0.01979 2.24967 R3 2.22988 0.02267 0.00000 0.01322 0.01322 2.24309 R4 2.22611 0.71624 0.00000 0.19003 0.19003 2.41613 R5 1.88973 0.05046 0.00000 0.02290 0.02290 1.91263 R6 1.88973 0.03568 0.00000 0.01619 0.01619 1.90592 R7 1.88973 0.02909 0.00000 0.01321 0.01321 1.90293 A1 1.92488 0.01458 0.00000 0.00967 -0.01367 1.91121 A2 2.09440 -0.01112 0.00000 -0.00706 -0.02908 2.06531 A3 1.56744 0.19788 0.00000 0.13338 0.12517 1.69261 A4 2.26390 -0.00702 0.00000 -0.00501 -0.03015 2.23375 A5 1.51446 0.20380 0.00000 0.13733 0.12728 1.64174 A6 1.63049 0.16225 0.00000 0.10935 0.09894 1.72943 A7 2.19981 -0.03380 0.00000 -0.02243 -0.02226 2.17756 A8 1.91114 0.03287 0.00000 0.02246 0.02251 1.93364 A9 1.91114 0.03684 0.00000 0.02416 0.02413 1.93526 A10 1.49198 0.01085 0.00000 0.00865 0.00894 1.50092 A11 1.78658 -0.01206 0.00000 -0.00836 -0.00824 1.77834 A12 2.15847 -0.05764 0.00000 -0.03960 -0.03976 2.11871 D1 -1.88256 -0.00792 0.00000 -0.00617 -0.00673 -1.88929 D2 -0.15678 0.01650 0.00000 0.01248 0.01176 -0.14501 D3 2.26110 0.00020 0.00000 0.00008 -0.00047 2.26064 D4 0.04311 -0.01045 0.00000 -0.00802 -0.00839 0.03472 D5 1.76889 0.01398 0.00000 0.01062 0.01010 1.77899 D6 -2.09641 -0.00233 0.00000 -0.00178 -0.00213 -2.09854 D7 2.30543 -0.01504 0.00000 -0.01140 -0.01033 2.29510 D8 -2.25197 0.00939 0.00000 0.00725 0.00816 -2.24382 D9 0.16591 -0.00692 0.00000 -0.00515 -0.00407 0.16183 Item Value Threshold Converged? Maximum Force 0.716245 0.000450 NO RMS Force 0.150680 0.000300 NO Maximum Displacement 0.222135 0.001800 NO RMS Displacement 0.117477 0.001200 NO Predicted change in Energy=-1.871987D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.350843 -0.234009 -0.253942 2 1 0 -2.254740 0.622887 0.564392 3 1 0 -3.474148 -0.286270 -0.644688 4 1 0 -1.531223 -1.092455 -0.269664 5 7 0 -1.940529 0.455262 -1.249568 6 1 0 -2.528528 0.785959 -2.004076 7 1 0 -1.840998 1.426344 -0.995979 8 1 0 -1.215905 -0.033122 -1.749994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.188771 0.000000 3 H 1.190474 1.943039 0.000000 4 H 1.186994 2.039982 2.136712 0.000000 5 N 1.278563 1.848588 1.807689 1.877011 0.000000 6 H 2.033439 2.588162 1.972767 2.744311 1.012119 7 H 1.888738 1.803187 2.392412 2.639667 1.008570 8 H 1.888547 2.620288 2.526945 1.847428 1.006988 6 7 8 6 H 0.000000 7 H 1.378060 0.000000 8 H 1.567938 1.757646 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.758461 -0.001400 0.037496 2 1 0 -0.924731 -0.749814 -0.871024 3 1 0 -0.774154 -0.609109 1.061055 4 1 0 -0.989936 1.150422 -0.131850 5 7 0 0.517969 0.037769 -0.025088 6 1 0 1.142135 -0.392812 0.645286 7 1 0 0.865350 -0.645215 -0.680886 8 1 0 0.847859 0.989142 -0.034444 --------------------------------------------------------------------- Rotational constants (GHZ): 75.7102171 27.8588381 26.3651276 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 46.1844622921 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.09D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.013493 0.010238 0.018515 Ang= -2.88 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.6071005660 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.9962 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 5 -0.102097749 -0.123445248 0.198351240 2 1 -0.007580323 -0.016417426 0.044617580 3 1 -0.030691691 -0.037660254 0.030161568 4 1 -0.010284802 -0.030254743 0.028430065 5 7 0.101496900 0.192765295 -0.268672279 6 1 -0.035222493 -0.024177466 -0.029624400 7 1 0.051756668 0.021316974 0.009166385 8 1 0.032623491 0.017872868 -0.012430160 ------------------------------------------------------------------- Cartesian Forces: Max 0.268672279 RMS 0.091178873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.395187934 RMS 0.082745446 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.61D-01 DEPred=-1.87D-01 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 5.0454D-01 8.7657D-01 Trust test= 8.63D-01 RLast= 2.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.554 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.90366. Iteration 1 RMS(Cart)= 0.14617873 RMS(Int)= 0.04569289 Iteration 2 RMS(Cart)= 0.05370221 RMS(Int)= 0.02748791 Iteration 3 RMS(Cart)= 0.00043792 RMS(Int)= 0.02748603 Iteration 4 RMS(Cart)= 0.00002919 RMS(Int)= 0.02748603 Iteration 5 RMS(Cart)= 0.00000247 RMS(Int)= 0.02748603 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.02748603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24645 0.01826 0.03155 0.00000 0.03155 2.27801 R2 2.24967 0.02072 0.03768 0.00000 0.03768 2.28735 R3 2.24309 0.01440 0.02516 0.00000 0.02516 2.26825 R4 2.41613 0.39519 0.36175 0.00000 0.36175 2.77789 R5 1.91263 0.03465 0.04360 0.00000 0.04360 1.95623 R6 1.90592 0.02794 0.03083 0.00000 0.03083 1.93675 R7 1.90293 0.02098 0.02514 0.00000 0.02514 1.92807 A1 1.91121 -0.02427 -0.02603 0.00000 -0.09357 1.81763 A2 2.06531 -0.03706 -0.05537 0.00000 -0.11201 1.95330 A3 1.69261 0.08712 0.23828 0.00000 0.18876 1.88137 A4 2.23375 -0.04434 -0.05739 0.00000 -0.12158 2.11216 A5 1.64174 0.10253 0.24230 0.00000 0.18372 1.82546 A6 1.72943 0.07172 0.18835 0.00000 0.13091 1.86034 A7 2.17756 -0.03763 -0.04237 0.00000 -0.04135 2.13620 A8 1.93364 0.01238 0.04285 0.00000 0.04307 1.97672 A9 1.93526 0.02274 0.04593 0.00000 0.04580 1.98106 A10 1.50092 0.02496 0.01701 0.00000 0.01844 1.51936 A11 1.77834 0.00290 -0.01568 0.00000 -0.01504 1.76330 A12 2.11871 -0.03647 -0.07570 0.00000 -0.07651 2.04219 D1 -1.88929 -0.01000 -0.01281 0.00000 -0.01661 -1.90590 D2 -0.14501 0.01338 0.02239 0.00000 0.01783 -0.12718 D3 2.26064 -0.00506 -0.00089 0.00000 -0.00458 2.25606 D4 0.03472 -0.00804 -0.01597 0.00000 -0.01362 0.02110 D5 1.77899 0.01534 0.01923 0.00000 0.02082 1.79982 D6 -2.09854 -0.00309 -0.00405 0.00000 -0.00159 -2.10013 D7 2.29510 -0.01068 -0.01967 0.00000 -0.01757 2.27753 D8 -2.24382 0.01270 0.01553 0.00000 0.01688 -2.22694 D9 0.16183 -0.00574 -0.00775 0.00000 -0.00554 0.15630 Item Value Threshold Converged? Maximum Force 0.395188 0.000450 NO RMS Force 0.082745 0.000300 NO Maximum Displacement 0.369027 0.001800 NO RMS Displacement 0.194682 0.001200 NO Predicted change in Energy=-7.556890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.365324 -0.242235 -0.226695 2 1 0 -2.346568 0.473123 0.743391 3 1 0 -3.543510 -0.407698 -0.449407 4 1 0 -1.620947 -1.176453 -0.108889 5 7 0 -1.878385 0.540626 -1.371640 6 1 0 -2.502180 0.849311 -2.137939 7 1 0 -1.741497 1.532858 -1.154561 8 1 0 -1.138501 0.075065 -1.897777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.205469 0.000000 3 H 1.210413 1.905593 0.000000 4 H 1.200308 1.993491 2.098377 0.000000 5 N 1.469993 2.167281 2.126612 2.146899 0.000000 6 H 2.205233 2.909947 2.348527 2.999555 1.035191 7 H 2.097868 2.256406 2.740484 2.906600 1.024883 8 H 2.097210 2.931492 2.848667 2.235883 1.020291 6 7 8 6 H 0.000000 7 H 1.418770 0.000000 8 H 1.586428 1.743885 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.835929 0.014439 0.023997 2 1 0 -1.226177 -0.664340 -0.892585 3 1 0 -1.105936 -0.635170 1.008986 4 1 0 -1.191694 1.156018 -0.080728 5 7 0 0.633351 0.026989 -0.020044 6 1 0 1.213464 -0.466340 0.681180 7 1 0 1.022845 -0.615879 -0.716751 8 1 0 1.033691 0.964593 0.020221 --------------------------------------------------------------------- Rotational constants (GHZ): 76.8256315 21.1218078 20.3426783 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.5085125754 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.50D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999477 -0.025587 0.010272 0.016873 Ang= -3.70 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7250104629 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0068 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 5 -0.041439586 -0.031552602 0.061093239 2 1 0.005179468 0.001159566 0.006258348 3 1 -0.002405127 -0.015521068 0.002797701 4 1 -0.004444314 -0.008892575 0.002552837 5 7 0.011604928 0.074182642 -0.092681059 6 1 -0.026484960 -0.030408900 -0.006435236 7 1 0.038773128 0.003538943 0.020898004 8 1 0.019216462 0.007493994 0.005516165 ------------------------------------------------------------------- Cartesian Forces: Max 0.092681059 RMS 0.032388231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100094246 RMS 0.023053310 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05158 0.07702 0.08263 0.09134 0.09450 Eigenvalues --- 0.15865 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.22816 0.26184 0.26185 0.26834 0.47684 Eigenvalues --- 0.47688 0.47956 0.72665 RFO step: Lambda=-4.80740993D-02 EMin= 5.15768147D-02 Quartic linear search produced a step of 0.86082. Iteration 1 RMS(Cart)= 0.15658885 RMS(Int)= 0.03183021 Iteration 2 RMS(Cart)= 0.02642873 RMS(Int)= 0.01437252 Iteration 3 RMS(Cart)= 0.00071209 RMS(Int)= 0.01435415 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.01435415 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01435415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27801 0.00580 0.02716 0.01764 0.04480 2.32281 R2 2.28735 0.00395 0.03244 0.00623 0.03867 2.32602 R3 2.26825 0.00442 0.02166 0.01324 0.03490 2.30315 R4 2.77789 0.10009 0.31140 -0.03847 0.27293 3.05082 R5 1.95623 0.01165 0.03753 0.01121 0.04874 2.00497 R6 1.93675 0.01303 0.02654 0.01925 0.04579 1.98254 R7 1.92807 0.00767 0.02164 0.00818 0.02982 1.95790 A1 1.81763 -0.00015 -0.08055 0.03708 -0.08242 1.73521 A2 1.95330 -0.00453 -0.09642 -0.01644 -0.13212 1.82118 A3 1.88137 -0.00026 0.16249 -0.00664 0.12302 2.00438 A4 2.11216 -0.01567 -0.10466 -0.09966 -0.22664 1.88552 A5 1.82546 0.01631 0.15815 0.07615 0.19903 2.02449 A6 1.86034 0.00670 0.11269 0.02123 0.10857 1.96891 A7 2.13620 -0.03645 -0.03560 -0.21666 -0.24591 1.89029 A8 1.97672 -0.00450 0.03708 -0.01865 0.02267 1.99938 A9 1.98106 0.00713 0.03942 0.01598 0.05375 2.03481 A10 1.51936 0.03430 0.01587 0.28264 0.31058 1.82994 A11 1.76330 0.01538 -0.01294 0.09736 0.08411 1.84741 A12 2.04219 -0.01367 -0.06586 -0.12813 -0.19639 1.84581 D1 -1.90590 -0.01079 -0.01430 -0.11784 -0.13373 -2.03962 D2 -0.12718 0.01011 0.01535 0.11608 0.12278 -0.00440 D3 2.25606 -0.00807 -0.00394 -0.08387 -0.09222 2.16384 D4 0.02110 -0.00390 -0.01173 -0.04538 -0.04939 -0.02829 D5 1.79982 0.01701 0.01792 0.18853 0.20711 2.00693 D6 -2.10013 -0.00118 -0.00137 -0.01142 -0.00789 -2.10802 D7 2.27753 -0.00898 -0.01512 -0.10653 -0.11790 2.15963 D8 -2.22694 0.01193 0.01453 0.12739 0.13860 -2.08834 D9 0.15630 -0.00626 -0.00477 -0.07257 -0.07639 0.07990 Item Value Threshold Converged? Maximum Force 0.100094 0.000450 NO RMS Force 0.023053 0.000300 NO Maximum Displacement 0.400506 0.001800 NO RMS Displacement 0.174722 0.001200 NO Predicted change in Energy=-1.385036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.399309 -0.217291 -0.234819 2 1 0 -2.413771 0.377395 0.840827 3 1 0 -3.585592 -0.538343 -0.303491 4 1 0 -1.748202 -1.223778 -0.014697 5 7 0 -1.825369 0.640364 -1.476344 6 1 0 -2.604684 0.761913 -2.185978 7 1 0 -1.529558 1.616806 -1.232011 8 1 0 -1.030428 0.227530 -1.997003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.229177 0.000000 3 H 1.230877 1.876487 0.000000 4 H 1.218774 1.933561 1.982228 0.000000 5 N 1.614424 2.405131 2.421429 2.370104 0.000000 6 H 2.192724 3.057098 2.489297 3.064472 1.060983 7 H 2.261586 2.571893 3.119950 3.098156 1.049114 8 H 2.275301 3.160598 3.159653 2.559498 1.036073 6 7 8 6 H 0.000000 7 H 1.672360 0.000000 8 H 1.673188 1.662657 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.880373 0.014858 0.008607 2 1 0 -1.407085 -0.276920 -1.062988 3 1 0 -1.419278 -0.822178 0.732492 4 1 0 -1.344002 1.107496 0.285371 5 7 0 0.733970 0.004962 -0.004178 6 1 0 1.067979 -0.743339 0.669744 7 1 0 1.161094 -0.254073 -0.926733 8 1 0 1.205363 0.879992 0.288326 --------------------------------------------------------------------- Rotational constants (GHZ): 77.0031299 17.3919110 17.2521582 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1349343156 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.62D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986333 -0.162942 0.016755 0.017791 Ang= -18.97 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7504253079 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0123 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 5 -0.015843065 -0.023699728 0.047262247 2 1 0.010204234 0.010735026 -0.010627052 3 1 0.006361002 0.004035595 -0.018568436 4 1 0.003922780 0.003139850 -0.010947576 5 7 -0.011014842 0.028767310 -0.033292056 6 1 0.014114063 -0.003956322 0.013763725 7 1 -0.004182871 -0.013637377 0.004263357 8 1 -0.003561300 -0.005384354 0.008145791 ------------------------------------------------------------------- Cartesian Forces: Max 0.047262247 RMS 0.016728913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023463011 RMS 0.009990372 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.54D-02 DEPred=-1.39D-03 R= 1.83D+01 TightC=F SS= 1.41D+00 RLast= 7.47D-01 DXNew= 8.4853D-01 2.2420D+00 Trust test= 1.83D+01 RLast= 7.47D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05158 0.07917 0.08234 0.08406 0.08705 Eigenvalues --- 0.15161 0.15997 0.16000 0.16018 0.16932 Eigenvalues --- 0.19633 0.26137 0.26186 0.26270 0.46035 Eigenvalues --- 0.47696 0.47967 0.50982 RFO step: Lambda=-9.07512624D-03 EMin= 5.15763657D-02 Quartic linear search produced a step of -0.20115. Iteration 1 RMS(Cart)= 0.06086561 RMS(Int)= 0.00312136 Iteration 2 RMS(Cart)= 0.00303924 RMS(Int)= 0.00079539 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00079538 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32281 -0.00423 -0.00901 -0.00548 -0.01449 2.30832 R2 2.32602 -0.00615 -0.00778 -0.01143 -0.01921 2.30681 R3 2.30315 -0.00247 -0.00702 -0.00187 -0.00889 2.29426 R4 3.05082 0.00690 -0.05490 0.05837 0.00347 3.05429 R5 2.00497 -0.02003 -0.00980 -0.02376 -0.03356 1.97141 R6 1.98254 -0.01288 -0.00921 -0.01298 -0.02219 1.96035 R7 1.95790 -0.00468 -0.00600 -0.00209 -0.00809 1.94980 A1 1.73521 0.02346 0.01658 0.10272 0.11956 1.85477 A2 1.82118 0.01558 0.02658 0.05548 0.08121 1.90239 A3 2.00438 -0.01825 -0.02475 -0.06645 -0.09149 1.91289 A4 1.88552 0.01437 0.04559 0.02741 0.07069 1.95621 A5 2.02449 -0.01957 -0.04004 -0.06414 -0.10529 1.91920 A6 1.96891 -0.00813 -0.02184 -0.02829 -0.05179 1.91712 A7 1.89029 0.00196 0.04947 -0.01880 0.03026 1.92056 A8 1.99938 -0.00684 -0.00456 -0.03223 -0.03791 1.96147 A9 2.03481 -0.01040 -0.01081 -0.04330 -0.05427 1.98054 A10 1.82994 0.00422 -0.06247 0.06524 0.00141 1.83135 A11 1.84741 0.00442 -0.01692 0.03403 0.01765 1.86506 A12 1.84581 0.00884 0.03950 0.01196 0.05071 1.89651 D1 -2.03962 -0.00141 0.02690 -0.02807 -0.00138 -2.04100 D2 -0.00440 0.00111 -0.02470 0.02159 -0.00263 -0.00703 D3 2.16384 -0.00178 0.01855 -0.02949 -0.01030 2.15354 D4 -0.02829 0.00163 0.00994 0.01137 0.02012 -0.00818 D5 2.00693 0.00415 -0.04166 0.06103 0.01886 2.02579 D6 -2.10802 0.00126 0.00159 0.00996 0.01119 -2.09683 D7 2.15963 -0.00230 0.02372 -0.03069 -0.00709 2.15253 D8 -2.08834 0.00022 -0.02788 0.01897 -0.00835 -2.09669 D9 0.07990 -0.00267 0.01537 -0.03210 -0.01602 0.06388 Item Value Threshold Converged? Maximum Force 0.023463 0.000450 NO RMS Force 0.009990 0.000300 NO Maximum Displacement 0.155537 0.001800 NO RMS Displacement 0.062313 0.001200 NO Predicted change in Energy=-5.938270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.402166 -0.232442 -0.209946 2 1 0 -2.361697 0.445288 0.805498 3 1 0 -3.576572 -0.515265 -0.385798 4 1 0 -1.713332 -1.219908 -0.053787 5 7 0 -1.849185 0.630156 -1.459920 6 1 0 -2.606025 0.762586 -2.165591 7 1 0 -1.569682 1.590424 -1.184407 8 1 0 -1.058255 0.183757 -1.949566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.221508 0.000000 3 H 1.220713 1.953911 0.000000 4 H 1.214070 1.982832 2.019508 0.000000 5 N 1.616261 2.330013 2.334436 2.327746 0.000000 6 H 2.203676 2.997957 2.396358 3.030990 1.043224 7 H 2.228328 2.428651 3.016506 3.032639 1.037374 8 H 2.237318 3.059041 3.045639 2.448138 1.031792 6 7 8 6 H 0.000000 7 H 1.649862 0.000000 8 H 1.666524 1.680993 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.893710 0.009924 0.006403 2 1 0 -1.311170 -0.430737 -1.053610 3 1 0 -1.306714 -0.741281 0.875460 4 1 0 -1.302319 1.143941 0.151352 5 7 0 0.722514 0.006230 -0.003775 6 1 0 1.083228 -0.630992 0.739293 7 1 0 1.111137 -0.368996 -0.889395 8 1 0 1.136790 0.934839 0.171310 --------------------------------------------------------------------- Rotational constants (GHZ): 74.6213647 17.8675559 17.7497573 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4779042651 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.70D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997834 0.065423 -0.001897 -0.006580 Ang= 7.54 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7590925265 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0113 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 5 -0.012902450 -0.013841580 0.031519763 2 1 0.004330116 0.003261947 -0.005266620 3 1 0.004115897 0.000208881 -0.007176960 4 1 0.000906243 0.001158326 -0.005332603 5 7 -0.003419061 0.021835992 -0.027610109 6 1 0.005493043 -0.004653552 0.006582047 7 1 0.002053844 -0.007636199 0.002697345 8 1 -0.000577632 -0.000333817 0.004587138 ------------------------------------------------------------------- Cartesian Forces: Max 0.031519763 RMS 0.011077458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016760267 RMS 0.005423697 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.67D-03 DEPred=-5.94D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.4270D+00 7.3448D-01 Trust test= 1.46D+00 RLast= 2.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05157 0.07826 0.08565 0.08848 0.08931 Eigenvalues --- 0.11543 0.15492 0.16000 0.16013 0.16031 Eigenvalues --- 0.17667 0.25994 0.26170 0.26190 0.46872 Eigenvalues --- 0.47192 0.47716 0.50384 RFO step: Lambda=-2.32199861D-03 EMin= 5.15733314D-02 Quartic linear search produced a step of 0.62061. Iteration 1 RMS(Cart)= 0.03878018 RMS(Int)= 0.00293801 Iteration 2 RMS(Cart)= 0.00202723 RMS(Int)= 0.00223407 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00223406 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00223406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30832 -0.00242 -0.00899 -0.00445 -0.01344 2.29487 R2 2.30681 -0.00297 -0.01192 -0.00450 -0.01642 2.29039 R3 2.29426 -0.00111 -0.00552 0.00010 -0.00542 2.28884 R4 3.05429 0.01676 0.00215 0.05911 0.06127 3.11556 R5 1.97141 -0.00903 -0.02083 -0.00954 -0.03037 1.94104 R6 1.96035 -0.00580 -0.01377 -0.00565 -0.01942 1.94093 R7 1.94980 -0.00247 -0.00502 -0.00186 -0.00688 1.94292 A1 1.85477 0.00948 0.07420 0.02741 0.09740 1.95217 A2 1.90239 0.00687 0.05040 0.01383 0.06074 1.96313 A3 1.91289 -0.00786 -0.05678 -0.00373 -0.06381 1.84908 A4 1.95621 0.00486 0.04387 -0.01157 0.02579 1.98200 A5 1.91920 -0.00772 -0.06534 -0.00495 -0.07498 1.84422 A6 1.91712 -0.00534 -0.03214 -0.01923 -0.05574 1.86138 A7 1.92056 -0.00139 0.01878 -0.02059 -0.00146 1.91909 A8 1.96147 -0.00341 -0.02353 -0.00890 -0.03351 1.92796 A9 1.98054 -0.00371 -0.03368 -0.00835 -0.04318 1.93737 A10 1.83135 0.00485 0.00087 0.05288 0.05416 1.88551 A11 1.86506 0.00281 0.01095 0.01539 0.02661 1.89167 A12 1.89651 0.00183 0.03147 -0.02448 0.00456 1.90107 D1 -2.04100 -0.00166 -0.00085 -0.02370 -0.02474 -2.06574 D2 -0.00703 0.00139 -0.00163 0.02335 0.02074 0.01371 D3 2.15354 -0.00179 -0.00639 -0.02323 -0.02913 2.12440 D4 -0.00818 0.00078 0.01248 0.00445 0.01634 0.00816 D5 2.02579 0.00382 0.01170 0.05151 0.06182 2.08761 D6 -2.09683 0.00065 0.00695 0.00493 0.01195 -2.08488 D7 2.15253 -0.00195 -0.00440 -0.02654 -0.03004 2.12249 D8 -2.09669 0.00110 -0.00518 0.02052 0.01545 -2.08124 D9 0.06388 -0.00207 -0.00994 -0.02606 -0.03443 0.02945 Item Value Threshold Converged? Maximum Force 0.016760 0.000450 NO RMS Force 0.005424 0.000300 NO Maximum Displacement 0.095419 0.001800 NO RMS Displacement 0.039640 0.001200 NO Predicted change in Energy=-3.023351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.415750 -0.241721 -0.178004 2 1 0 -2.328863 0.489304 0.787814 3 1 0 -3.568475 -0.512858 -0.436291 4 1 0 -1.698019 -1.213333 -0.089446 5 7 0 -1.866566 0.635866 -1.461122 6 1 0 -2.615590 0.748920 -2.154826 7 1 0 -1.571550 1.571317 -1.156454 8 1 0 -1.072100 0.167100 -1.915188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.214393 0.000000 3 H 1.212024 2.009826 0.000000 4 H 1.211202 2.016561 2.027208 0.000000 5 N 1.648682 2.300633 2.294851 2.308558 0.000000 6 H 2.220165 2.967953 2.335259 2.993020 1.027154 7 H 2.226465 2.350416 2.974917 2.984758 1.027095 8 H 2.233907 2.998248 2.980163 2.372911 1.028151 6 7 8 6 H 0.000000 7 H 1.662258 0.000000 8 H 1.666825 1.672410 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.919833 0.002917 0.002360 2 1 0 -1.255993 -0.448422 -1.073763 3 1 0 -1.245533 -0.722207 0.917301 4 1 0 -1.265933 1.154160 0.150228 5 7 0 0.728845 0.002045 -0.001192 6 1 0 1.080706 -0.604343 0.749496 7 1 0 1.085826 -0.358039 -0.894405 8 1 0 1.098173 0.949951 0.147691 --------------------------------------------------------------------- Rotational constants (GHZ): 73.1917213 17.7176399 17.6863064 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4673575794 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.73D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007349 -0.000787 -0.002703 Ang= 0.90 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7623995022 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0107 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 5 -0.005307137 -0.005458479 0.012593591 2 1 0.000219143 -0.000730519 -0.000331906 3 1 0.000154791 -0.001471262 0.000222004 4 1 -0.000414340 -0.000341825 -0.000367790 5 7 0.004678216 0.008546038 -0.013411114 6 1 -0.000577658 -0.000557072 -0.000358101 7 1 0.001195766 -0.000137922 0.000735734 8 1 0.000051220 0.000151040 0.000917582 ------------------------------------------------------------------- Cartesian Forces: Max 0.013411114 RMS 0.004556685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015470204 RMS 0.002980830 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -3.31D-03 DEPred=-3.02D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.4270D+00 6.5260D-01 Trust test= 1.09D+00 RLast= 2.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05156 0.06999 0.08771 0.09155 0.09347 Eigenvalues --- 0.13041 0.15306 0.16003 0.16017 0.16278 Eigenvalues --- 0.17665 0.26007 0.26168 0.26209 0.45305 Eigenvalues --- 0.47578 0.47729 0.53950 RFO step: Lambda=-6.11429705D-04 EMin= 5.15644281D-02 Quartic linear search produced a step of 0.20987. Iteration 1 RMS(Cart)= 0.00990578 RMS(Int)= 0.00037757 Iteration 2 RMS(Cart)= 0.00011634 RMS(Int)= 0.00036113 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00036113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29487 -0.00069 -0.00282 -0.00134 -0.00417 2.29071 R2 2.29039 0.00014 -0.00345 0.00154 -0.00191 2.28848 R3 2.28884 0.00000 -0.00114 0.00115 0.00001 2.28885 R4 3.11556 0.01547 0.01286 0.03415 0.04701 3.16257 R5 1.94104 0.00060 -0.00637 0.00167 -0.00470 1.93634 R6 1.94093 0.00044 -0.00408 0.00160 -0.00248 1.93845 R7 1.94292 -0.00043 -0.00144 0.00006 -0.00138 1.94154 A1 1.95217 -0.00010 0.02044 0.00413 0.02413 1.97630 A2 1.96313 -0.00011 0.01275 -0.00297 0.00922 1.97235 A3 1.84908 0.00050 -0.01339 0.00512 -0.00869 1.84039 A4 1.98200 -0.00113 0.00541 -0.01349 -0.00915 1.97285 A5 1.84422 0.00151 -0.01574 0.00950 -0.00687 1.83735 A6 1.86138 -0.00046 -0.01170 -0.00018 -0.01257 1.84882 A7 1.91909 -0.00015 -0.00031 -0.00339 -0.00370 1.91539 A8 1.92796 -0.00041 -0.00703 -0.00248 -0.00979 1.91817 A9 1.93737 -0.00072 -0.00906 -0.00776 -0.01716 1.92021 A10 1.88551 0.00086 0.01137 0.01125 0.02267 1.90818 A11 1.89167 0.00051 0.00558 0.00551 0.01105 1.90272 A12 1.90107 -0.00003 0.00096 -0.00245 -0.00211 1.89896 D1 -2.06574 -0.00050 -0.00519 -0.00713 -0.01226 -2.07800 D2 0.01371 0.00022 0.00435 0.00309 0.00730 0.02101 D3 2.12440 -0.00057 -0.00611 -0.00682 -0.01275 2.11165 D4 0.00816 0.00036 0.00343 0.00461 0.00788 0.01604 D5 2.08761 0.00107 0.01297 0.01483 0.02744 2.11505 D6 -2.08488 0.00028 0.00251 0.00491 0.00739 -2.07750 D7 2.12249 -0.00040 -0.00630 -0.00621 -0.01234 2.11016 D8 -2.08124 0.00031 0.00324 0.00401 0.00722 -2.07402 D9 0.02945 -0.00047 -0.00723 -0.00591 -0.01283 0.01662 Item Value Threshold Converged? Maximum Force 0.015470 0.000450 NO RMS Force 0.002981 0.000300 NO Maximum Displacement 0.022973 0.001800 NO RMS Displacement 0.009886 0.001200 NO Predicted change in Energy=-4.254260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.422743 -0.243720 -0.165970 2 1 0 -2.323969 0.492708 0.791798 3 1 0 -3.569248 -0.525015 -0.436062 4 1 0 -1.701153 -1.213824 -0.093621 5 7 0 -1.867812 0.645204 -1.470832 6 1 0 -2.616887 0.749752 -2.162132 7 1 0 -1.563367 1.573163 -1.157079 8 1 0 -1.071735 0.166329 -1.909618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.212189 0.000000 3 H 1.211013 2.023393 0.000000 4 H 1.211209 2.020920 2.020273 0.000000 5 N 1.673559 2.313186 2.309772 2.319584 0.000000 6 H 2.238155 2.979526 2.347625 2.995486 1.024665 7 H 2.240957 2.354575 2.990949 2.986172 1.025785 8 H 2.243584 2.995373 2.981090 2.366186 1.027420 6 7 8 6 H 0.000000 7 H 1.672734 0.000000 8 H 1.670820 1.669490 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.933801 -0.000012 0.000010 2 1 0 -1.256642 0.984303 -0.629512 3 1 0 -1.252870 -1.037013 -0.537928 4 1 0 -1.266154 0.052145 1.163560 5 7 0 0.739758 -0.000092 -0.000080 6 1 0 1.085842 -0.848968 -0.457872 7 1 0 1.088982 0.823165 -0.502599 8 1 0 1.091540 0.027073 0.964857 --------------------------------------------------------------------- Rotational constants (GHZ): 72.8988969 17.3730157 17.3650013 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2665551107 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.75D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.767275 -0.641318 0.000409 -0.000004 Ang= -79.78 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7629968028 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0109 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 5 -0.002587144 -0.003581213 0.006169850 2 1 -0.000478781 -0.000641116 0.000246624 3 1 -0.000398190 -0.000463176 0.000826022 4 1 -0.000025612 -0.000100812 0.000173103 5 7 0.005075922 0.003030620 -0.006066533 6 1 -0.000993961 0.000761459 -0.001203480 7 1 -0.000194237 0.000991100 -0.000056690 8 1 -0.000397996 0.000003139 -0.000088895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169850 RMS 0.002374700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009481331 RMS 0.001887195 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.97D-04 DEPred=-4.25D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 1.4270D+00 2.3125D-01 Trust test= 1.40D+00 RLast= 7.71D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05146 0.06761 0.08836 0.09210 0.09416 Eigenvalues --- 0.12519 0.15154 0.15998 0.16020 0.16412 Eigenvalues --- 0.17394 0.25996 0.26159 0.26207 0.34351 Eigenvalues --- 0.47579 0.47719 0.48947 RFO step: Lambda=-1.41398311D-04 EMin= 5.14568705D-02 Quartic linear search produced a step of 0.76798. Iteration 1 RMS(Cart)= 0.01044128 RMS(Int)= 0.00008817 Iteration 2 RMS(Cart)= 0.00003785 RMS(Int)= 0.00007955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29071 -0.00023 -0.00320 0.00035 -0.00285 2.28786 R2 2.28848 0.00030 -0.00147 0.00126 -0.00020 2.28828 R3 2.28885 0.00008 0.00001 0.00058 0.00059 2.28944 R4 3.16257 0.00948 0.03610 0.01002 0.04612 3.20869 R5 1.93634 0.00162 -0.00361 0.00442 0.00080 1.93714 R6 1.93845 0.00082 -0.00190 0.00217 0.00027 1.93873 R7 1.94154 -0.00027 -0.00106 -0.00021 -0.00127 1.94027 A1 1.97630 -0.00105 0.01853 -0.00771 0.01081 1.98711 A2 1.97235 -0.00052 0.00708 -0.00289 0.00411 1.97645 A3 1.84039 0.00113 -0.00667 0.00529 -0.00143 1.83896 A4 1.97285 -0.00062 -0.00703 0.00060 -0.00659 1.96625 A5 1.83735 0.00154 -0.00528 0.00627 0.00092 1.83827 A6 1.84882 -0.00006 -0.00965 0.00029 -0.00946 1.83935 A7 1.91539 0.00053 -0.00284 0.00206 -0.00079 1.91460 A8 1.91817 0.00021 -0.00752 0.00264 -0.00499 1.91318 A9 1.92021 -0.00001 -0.01318 0.00283 -0.01049 1.90972 A10 1.90818 -0.00060 0.01741 -0.00869 0.00874 1.91692 A11 1.90272 -0.00023 0.00848 -0.00258 0.00586 1.90858 A12 1.89896 0.00009 -0.00162 0.00362 0.00176 1.90072 D1 -2.07800 0.00009 -0.00941 0.00405 -0.00532 -2.08333 D2 0.02101 -0.00019 0.00561 -0.00372 0.00184 0.02284 D3 2.11165 0.00005 -0.00979 0.00418 -0.00554 2.10611 D4 0.01604 0.00016 0.00605 0.00076 0.00678 0.02282 D5 2.11505 -0.00012 0.02107 -0.00702 0.01394 2.12899 D6 -2.07750 0.00012 0.00567 0.00088 0.00656 -2.07093 D7 2.11016 0.00017 -0.00948 0.00464 -0.00479 2.10536 D8 -2.07402 -0.00011 0.00555 -0.00313 0.00237 -2.07165 D9 0.01662 0.00012 -0.00986 0.00476 -0.00501 0.01161 Item Value Threshold Converged? Maximum Force 0.009481 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.021696 0.001800 NO RMS Displacement 0.010431 0.001200 NO Predicted change in Energy=-2.123574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.428741 -0.246641 -0.155472 2 1 0 -2.324914 0.489948 0.799730 3 1 0 -3.572351 -0.536496 -0.428295 4 1 0 -1.703884 -1.215397 -0.093187 5 7 0 -1.865450 0.653070 -1.480730 6 1 0 -2.614923 0.755328 -2.172572 7 1 0 -1.556747 1.578317 -1.162685 8 1 0 -1.069904 0.166469 -1.910306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210683 0.000000 3 H 1.210906 2.029220 0.000000 4 H 1.211522 2.022667 2.016029 0.000000 5 N 1.697966 2.331998 2.331566 2.332928 0.000000 6 H 2.259933 2.998184 2.372336 3.006259 1.025091 7 H 2.259496 2.371855 3.012377 2.995048 1.025929 8 H 2.257552 3.003995 2.992116 2.369263 1.026747 6 7 8 6 H 0.000000 7 H 1.678367 0.000000 8 H 1.674103 1.670110 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.947149 0.001242 -0.001751 2 1 0 -1.266575 1.062342 -0.489387 3 1 0 -1.267975 -0.959197 -0.665768 4 1 0 -1.269199 -0.106765 1.161177 5 7 0 0.750816 -0.000625 -0.001073 6 1 0 1.095714 -0.782269 -0.567543 7 1 0 1.096387 0.886068 -0.384332 8 1 0 1.091683 -0.102019 0.962119 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7366138 17.0157799 16.9921925 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0335711122 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.77D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997740 -0.067194 -0.000145 0.000159 Ang= -7.71 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7632563736 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0111 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 5 -0.000616646 -0.002297695 0.001601465 2 1 -0.000560229 -0.000110085 0.000182251 3 1 -0.000348080 0.000490527 0.000532628 4 1 0.000265866 0.000250650 0.000250760 5 7 0.002920676 0.000034928 -0.001083622 6 1 -0.000405877 0.000937993 -0.000605096 7 1 -0.000808612 0.000766007 -0.000435863 8 1 -0.000447098 -0.000072324 -0.000442523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920676 RMS 0.000965519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003304397 RMS 0.000740450 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.60D-04 DEPred=-2.12D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 1.4270D+00 1.6586D-01 Trust test= 1.22D+00 RLast= 5.53D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05122 0.07168 0.08889 0.09286 0.09461 Eigenvalues --- 0.11541 0.15356 0.15936 0.16079 0.16169 Eigenvalues --- 0.17526 0.23540 0.26015 0.26182 0.26272 Eigenvalues --- 0.47193 0.47603 0.47737 RFO step: Lambda=-3.48352263D-05 EMin= 5.12235114D-02 Quartic linear search produced a step of 0.39459. Iteration 1 RMS(Cart)= 0.00520482 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28786 0.00003 -0.00112 0.00039 -0.00073 2.28713 R2 2.28828 0.00009 -0.00008 0.00014 0.00006 2.28834 R3 2.28944 -0.00003 0.00023 -0.00020 0.00003 2.28948 R4 3.20869 0.00330 0.01820 0.00238 0.02058 3.22927 R5 1.93714 0.00080 0.00032 0.00137 0.00169 1.93883 R6 1.93873 0.00031 0.00011 0.00055 0.00066 1.93938 R7 1.94027 -0.00013 -0.00050 -0.00009 -0.00059 1.93968 A1 1.98711 -0.00075 0.00427 -0.00477 -0.00050 1.98660 A2 1.97645 -0.00021 0.00162 -0.00007 0.00154 1.97800 A3 1.83896 0.00050 -0.00056 0.00037 -0.00020 1.83876 A4 1.96625 0.00025 -0.00260 0.00481 0.00220 1.96845 A5 1.83827 0.00037 0.00036 -0.00016 0.00020 1.83847 A6 1.83935 -0.00002 -0.00373 -0.00016 -0.00390 1.83545 A7 1.91460 0.00051 -0.00031 0.00100 0.00069 1.91529 A8 1.91318 0.00036 -0.00197 0.00204 0.00006 1.91324 A9 1.90972 0.00029 -0.00414 0.00306 -0.00109 1.90863 A10 1.91692 -0.00093 0.00345 -0.00687 -0.00342 1.91351 A11 1.90858 -0.00038 0.00231 -0.00180 0.00051 1.90909 A12 1.90072 0.00015 0.00069 0.00260 0.00327 1.90399 D1 -2.08333 0.00039 -0.00210 0.00479 0.00269 -2.08064 D2 0.02284 -0.00022 0.00072 -0.00178 -0.00106 0.02178 D3 2.10611 0.00036 -0.00219 0.00449 0.00231 2.10842 D4 0.02282 -0.00005 0.00268 -0.00056 0.00211 0.02493 D5 2.12899 -0.00066 0.00550 -0.00713 -0.00164 2.12735 D6 -2.07093 -0.00008 0.00259 -0.00086 0.00173 -2.06920 D7 2.10536 0.00040 -0.00189 0.00477 0.00288 2.10824 D8 -2.07165 -0.00021 0.00093 -0.00180 -0.00087 -2.07253 D9 0.01161 0.00037 -0.00198 0.00447 0.00250 0.01411 Item Value Threshold Converged? Maximum Force 0.003304 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.008970 0.001800 NO RMS Displacement 0.005205 0.001200 NO Predicted change in Energy=-3.725289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.430896 -0.249666 -0.150725 2 1 0 -2.327791 0.487332 0.803750 3 1 0 -3.574544 -0.539265 -0.423799 4 1 0 -1.703490 -1.216695 -0.091031 5 7 0 -1.863004 0.655196 -1.484483 6 1 0 -2.612934 0.759732 -2.176814 7 1 0 -1.555420 1.581308 -1.166750 8 1 0 -1.068835 0.166655 -1.913662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210297 0.000000 3 H 1.210937 2.028589 0.000000 4 H 1.211539 2.023386 2.017545 0.000000 5 N 1.708856 2.340986 2.341187 2.339044 0.000000 6 H 2.270916 3.006538 2.384355 3.013941 1.025985 7 H 2.269632 2.382480 3.020872 3.001319 1.026277 8 H 2.266381 3.011998 2.999432 2.374538 1.026436 6 7 8 6 H 0.000000 7 H 1.677365 0.000000 8 H 1.674882 1.672090 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.953456 0.001216 -0.001660 2 1 0 -1.272667 1.079947 -0.448050 3 1 0 -1.274286 -0.932597 -0.702679 4 1 0 -1.271066 -0.151435 1.157499 5 7 0 0.755398 -0.000412 -0.000846 6 1 0 1.101458 -0.758508 -0.599326 7 1 0 1.101040 0.900336 -0.350749 8 1 0 1.095014 -0.140941 0.957529 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6936780 16.8443682 16.8266473 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9232887529 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.019537 -0.000156 -0.000051 Ang= -2.24 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7633031403 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0113 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 5 0.000054790 -0.001374931 -0.000049752 2 1 -0.000367865 0.000129804 0.000059907 3 1 -0.000166157 0.000582169 0.000237011 4 1 0.000220351 0.000311983 0.000201858 5 7 0.001095323 -0.000329712 0.000223586 6 1 -0.000014765 0.000471688 -0.000057553 7 1 -0.000544089 0.000261037 -0.000276388 8 1 -0.000277587 -0.000052039 -0.000338668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374931 RMS 0.000450947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622333 RMS 0.000255997 Search for a local minimum. Step number 9 out of a maximum of 38 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 4 5 6 7 8 9 DE= -4.68D-05 DEPred=-3.73D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 1.4270D+00 6.8005D-02 Trust test= 1.26D+00 RLast= 2.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.05012 0.07183 0.08592 0.08955 0.09469 Eigenvalues --- 0.09721 0.15466 0.15888 0.16028 0.16385 Eigenvalues --- 0.17931 0.21247 0.26013 0.26177 0.26284 Eigenvalues --- 0.47309 0.47595 0.47795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.76238535D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32060 -0.32060 Iteration 1 RMS(Cart)= 0.00248070 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28713 0.00009 -0.00023 0.00056 0.00032 2.28745 R2 2.28834 -0.00003 0.00002 -0.00003 -0.00002 2.28832 R3 2.28948 -0.00011 0.00001 -0.00043 -0.00042 2.28905 R4 3.22927 0.00062 0.00660 -0.00173 0.00487 3.23413 R5 1.93883 0.00010 0.00054 0.00033 0.00087 1.93970 R6 1.93938 -0.00001 0.00021 0.00014 0.00035 1.93973 R7 1.93968 -0.00005 -0.00019 0.00005 -0.00014 1.93954 A1 1.98660 -0.00034 -0.00016 -0.00402 -0.00419 1.98242 A2 1.97800 -0.00002 0.00049 -0.00042 0.00007 1.97807 A3 1.83876 0.00003 -0.00006 -0.00036 -0.00043 1.83833 A4 1.96845 0.00041 0.00070 0.00383 0.00453 1.97298 A5 1.83847 -0.00012 0.00006 -0.00027 -0.00021 1.83826 A6 1.83545 0.00004 -0.00125 0.00141 0.00016 1.83561 A7 1.91529 0.00018 0.00022 -0.00019 0.00003 1.91533 A8 1.91324 0.00017 0.00002 0.00106 0.00108 1.91432 A9 1.90863 0.00027 -0.00035 0.00283 0.00248 1.91111 A10 1.91351 -0.00049 -0.00110 -0.00350 -0.00460 1.90891 A11 1.90909 -0.00022 0.00016 -0.00137 -0.00121 1.90788 A12 1.90399 0.00010 0.00105 0.00119 0.00223 1.90622 D1 -2.08064 0.00031 0.00086 0.00346 0.00432 -2.07632 D2 0.02178 -0.00008 -0.00034 -0.00031 -0.00065 0.02113 D3 2.10842 0.00031 0.00074 0.00351 0.00425 2.11267 D4 0.02493 -0.00013 0.00068 -0.00144 -0.00077 0.02416 D5 2.12735 -0.00051 -0.00053 -0.00521 -0.00574 2.12161 D6 -2.06920 -0.00013 0.00056 -0.00139 -0.00083 -2.07003 D7 2.10824 0.00030 0.00092 0.00344 0.00436 2.11260 D8 -2.07253 -0.00008 -0.00028 -0.00033 -0.00061 -2.07313 D9 0.01411 0.00030 0.00080 0.00349 0.00430 0.01841 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.006335 0.001800 NO RMS Displacement 0.002480 0.001200 NO Predicted change in Energy=-9.305780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.430922 -0.251811 -0.149864 2 1 0 -2.330175 0.486093 0.804378 3 1 0 -3.575571 -0.538066 -0.422232 4 1 0 -1.702374 -1.217601 -0.088596 5 7 0 -1.861471 0.654870 -1.485023 6 1 0 -2.612037 0.761676 -2.177000 7 1 0 -1.556004 1.582188 -1.168165 8 1 0 -1.068359 0.167248 -1.917015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210467 0.000000 3 H 1.210929 2.025953 0.000000 4 H 1.211315 2.023390 2.020384 0.000000 5 N 1.711430 2.342974 2.343237 2.341253 0.000000 6 H 2.273596 3.007326 2.386826 3.017691 1.026445 7 H 2.272877 2.385727 3.021679 3.004282 1.026464 8 H 2.270465 3.016591 3.002991 2.379684 1.026362 6 7 8 6 H 0.000000 7 H 1.675169 0.000000 8 H 1.674479 1.673507 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.955123 0.000708 -0.000912 2 1 0 -1.274448 1.100276 -0.393611 3 1 0 -1.275349 -0.893777 -0.751712 4 1 0 -1.272643 -0.208998 1.149083 5 7 0 0.756307 -0.000136 -0.000353 6 1 0 1.102844 -0.725182 -0.638953 7 1 0 1.102578 0.916558 -0.305961 8 1 0 1.098481 -0.191469 0.948187 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7053331 16.7953133 16.7872027 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8939410320 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 -0.025710 -0.000081 -0.000044 Ang= -2.95 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7633131553 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0113 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 5 0.000094088 -0.000694583 -0.000182090 2 1 -0.000168137 0.000150744 -0.000022835 3 1 -0.000030620 0.000336739 0.000031299 4 1 0.000124230 0.000224233 0.000086860 5 7 0.000206298 -0.000042492 0.000134433 6 1 0.000073696 0.000109589 0.000145179 7 1 -0.000178407 -0.000052210 -0.000052874 8 1 -0.000121147 -0.000032021 -0.000139972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694583 RMS 0.000197710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294266 RMS 0.000119591 Search for a local minimum. Step number 10 out of a maximum of 38 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 4 5 6 7 8 9 10 DE= -1.00D-05 DEPred=-9.31D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 1.4270D+00 4.3192D-02 Trust test= 1.08D+00 RLast= 1.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04368 0.05483 0.07817 0.08922 0.09372 Eigenvalues --- 0.09474 0.15403 0.15884 0.16066 0.16223 Eigenvalues --- 0.17755 0.25040 0.26031 0.26175 0.27103 Eigenvalues --- 0.47593 0.47673 0.48659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.37421134D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77499 -0.96754 0.19255 Iteration 1 RMS(Cart)= 0.00173316 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28745 0.00006 0.00039 0.00000 0.00039 2.28784 R2 2.28832 -0.00006 -0.00002 -0.00021 -0.00023 2.28809 R3 2.28905 -0.00010 -0.00033 -0.00032 -0.00065 2.28840 R4 3.23413 -0.00008 -0.00019 0.00098 0.00079 3.23492 R5 1.93970 -0.00014 0.00035 -0.00038 -0.00003 1.93967 R6 1.93973 -0.00012 0.00015 -0.00029 -0.00015 1.93959 R7 1.93954 -0.00002 0.00000 -0.00007 -0.00007 1.93947 A1 1.98242 -0.00006 -0.00315 0.00017 -0.00298 1.97943 A2 1.97807 0.00007 -0.00024 0.00068 0.00044 1.97851 A3 1.83833 -0.00014 -0.00029 -0.00114 -0.00144 1.83690 A4 1.97298 0.00029 0.00309 0.00142 0.00451 1.97749 A5 1.83826 -0.00021 -0.00020 -0.00113 -0.00133 1.83693 A6 1.83561 -0.00001 0.00088 -0.00047 0.00041 1.83602 A7 1.91533 -0.00003 -0.00011 -0.00057 -0.00068 1.91465 A8 1.91432 -0.00002 0.00082 -0.00087 -0.00005 1.91427 A9 1.91111 0.00013 0.00213 0.00002 0.00214 1.91325 A10 1.90891 -0.00008 -0.00290 0.00076 -0.00215 1.90676 A11 1.90788 -0.00005 -0.00104 0.00033 -0.00071 1.90718 A12 1.90622 0.00006 0.00110 0.00035 0.00144 1.90766 D1 -2.07632 0.00016 0.00283 0.00104 0.00387 -2.07245 D2 0.02113 0.00003 -0.00030 0.00107 0.00077 0.02191 D3 2.11267 0.00016 0.00285 0.00098 0.00383 2.11650 D4 0.02416 -0.00008 -0.00100 0.00015 -0.00085 0.02331 D5 2.12161 -0.00021 -0.00413 0.00018 -0.00395 2.11767 D6 -2.07003 -0.00008 -0.00098 0.00009 -0.00089 -2.07092 D7 2.11260 0.00015 0.00283 0.00102 0.00385 2.11645 D8 -2.07313 0.00002 -0.00030 0.00106 0.00075 -2.07238 D9 0.01841 0.00015 0.00285 0.00096 0.00381 0.02222 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.004405 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-2.644595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.430570 -0.253380 -0.149847 2 1 0 -2.331655 0.486305 0.803470 3 1 0 -3.575858 -0.536167 -0.422600 4 1 0 -1.700961 -1.217835 -0.087017 5 7 0 -1.860745 0.654136 -1.484815 6 1 0 -2.612094 0.762302 -2.175709 7 1 0 -1.556593 1.581696 -1.167654 8 1 0 -1.068438 0.167539 -1.919346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210674 0.000000 3 H 1.210804 2.024040 0.000000 4 H 1.210971 2.023570 2.022999 0.000000 5 N 1.711848 2.342258 2.342378 2.341718 0.000000 6 H 2.273472 3.005050 2.385005 3.018897 1.026431 7 H 2.273164 2.384520 3.019583 3.004329 1.026386 8 H 2.272378 3.018453 3.003765 2.382599 1.026326 6 7 8 6 H 0.000000 7 H 1.673818 0.000000 8 H 1.674019 1.674269 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.955586 0.000206 -0.000196 2 1 0 -1.273822 1.166828 -0.058934 3 1 0 -1.273990 -0.635290 -0.980406 4 1 0 -1.273191 -0.532359 1.039973 5 7 0 0.756262 0.000014 0.000001 6 1 0 1.102327 -0.506708 -0.822819 7 1 0 1.102018 0.966022 -0.027375 8 1 0 1.100751 -0.459617 0.850537 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7052746 16.7876332 16.7863518 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8920264159 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989157 -0.146862 -0.000029 -0.000053 Ang= -16.89 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7633224490 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0113 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 5 0.000092803 -0.000122367 -0.000128265 2 1 -0.000063429 0.000065200 0.000002294 3 1 -0.000012558 0.000042148 -0.000026291 4 1 0.000033854 0.000078450 0.000039859 5 7 -0.000117859 0.000044313 -0.000014874 6 1 -0.000019240 -0.000027259 0.000101120 7 1 0.000096977 -0.000083315 0.000047415 8 1 -0.000010547 0.000002830 -0.000021257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128265 RMS 0.000066587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138149 RMS 0.000052972 Search for a local minimum. Step number 11 out of a maximum of 38 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 4 5 6 7 8 9 10 11 DE= -9.29D-06 DEPred=-2.64D-06 R= 3.51D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.4270D+00 3.3430D-02 Trust test= 3.51D+00 RLast= 1.11D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.03160 0.05743 0.08348 0.08981 0.09466 Eigenvalues --- 0.09500 0.15558 0.15761 0.16079 0.16174 Eigenvalues --- 0.17947 0.22881 0.26024 0.26070 0.26215 Eigenvalues --- 0.47394 0.47620 0.47740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.20435666D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38594 -0.51360 0.10696 0.02071 Iteration 1 RMS(Cart)= 0.00082412 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28784 0.00004 0.00013 0.00014 0.00027 2.28811 R2 2.28809 0.00001 -0.00009 0.00014 0.00005 2.28814 R3 2.28840 -0.00004 -0.00020 -0.00009 -0.00029 2.28811 R4 3.23492 -0.00014 -0.00074 0.00010 -0.00064 3.23429 R5 1.93967 -0.00006 -0.00016 0.00004 -0.00012 1.93956 R6 1.93959 -0.00003 -0.00012 0.00003 -0.00009 1.93950 R7 1.93947 0.00000 0.00000 0.00000 0.00000 1.93948 A1 1.97943 0.00000 -0.00061 -0.00039 -0.00100 1.97843 A2 1.97851 0.00002 0.00013 -0.00009 0.00004 1.97855 A3 1.83690 -0.00004 -0.00050 0.00013 -0.00037 1.83653 A4 1.97749 0.00007 0.00112 0.00021 0.00132 1.97881 A5 1.83693 -0.00007 -0.00049 -0.00006 -0.00055 1.83638 A6 1.83602 0.00001 0.00022 0.00027 0.00048 1.83650 A7 1.91465 -0.00010 -0.00028 -0.00046 -0.00074 1.91391 A8 1.91427 -0.00004 -0.00016 -0.00008 -0.00024 1.91403 A9 1.91325 0.00004 0.00053 0.00019 0.00073 1.91398 A10 1.90676 0.00009 -0.00017 0.00040 0.00023 1.90699 A11 1.90718 0.00004 -0.00013 0.00021 0.00008 1.90726 A12 1.90766 -0.00002 0.00020 -0.00026 -0.00006 1.90760 D1 -2.07245 0.00005 0.00089 0.00086 0.00174 -2.07070 D2 0.02191 0.00007 0.00040 0.00101 0.00142 0.02332 D3 2.11650 0.00005 0.00089 0.00076 0.00165 2.11815 D4 0.02331 0.00000 -0.00027 0.00044 0.00017 0.02348 D5 2.11767 0.00001 -0.00076 0.00060 -0.00015 2.11751 D6 -2.07092 -0.00001 -0.00027 0.00035 0.00008 -2.07085 D7 2.11645 0.00004 0.00087 0.00077 0.00164 2.11810 D8 -2.07238 0.00006 0.00039 0.00093 0.00132 -2.07106 D9 0.02222 0.00004 0.00087 0.00068 0.00155 0.02376 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001805 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.695353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.430297 -0.253705 -0.150133 2 1 0 -2.332319 0.486631 0.802957 3 1 0 -3.575750 -0.535625 -0.423219 4 1 0 -1.700382 -1.217675 -0.086370 5 7 0 -1.860642 0.653875 -1.484696 6 1 0 -2.612636 0.762311 -2.174754 7 1 0 -1.556237 1.581156 -1.167108 8 1 0 -1.068649 0.167628 -1.920195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210817 0.000000 3 H 1.210833 2.023520 0.000000 4 H 1.210818 2.023587 2.023775 0.000000 5 N 1.711510 2.341752 2.341631 2.341729 0.000000 6 H 2.272581 3.003554 2.383297 3.018923 1.026369 7 H 2.272650 2.383578 3.018703 3.003702 1.026341 8 H 2.272604 3.018970 3.003508 2.383498 1.026328 6 7 8 6 H 0.000000 7 H 1.673868 0.000000 8 H 1.674020 1.674199 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.955410 -0.000021 -0.000024 2 1 0 -1.273424 0.548189 1.031679 3 1 0 -1.273172 0.619610 -0.990581 4 1 0 -1.273373 -1.167621 -0.041122 5 7 0 0.756100 -0.000041 0.000038 6 1 0 1.101423 0.531642 -0.807115 7 1 0 1.101469 0.433425 0.863869 8 1 0 1.101432 -0.964850 -0.056877 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7016134 16.7935865 16.7930472 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8962361379 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.843613 -0.536952 -0.000004 -0.000023 Ang= -64.95 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7633230209 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0113 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 5 0.000011256 0.000031335 -0.000020715 2 1 -0.000037904 0.000021218 -0.000004419 3 1 0.000018497 -0.000060412 -0.000022743 4 1 0.000019999 0.000025216 0.000025903 5 7 -0.000070755 0.000027911 -0.000052307 6 1 -0.000025703 0.000015276 0.000055032 7 1 0.000095674 -0.000044624 0.000029436 8 1 -0.000011065 -0.000015920 -0.000010187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095674 RMS 0.000037966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058732 RMS 0.000026334 Search for a local minimum. Step number 12 out of a maximum of 38 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 4 5 6 7 8 9 10 11 12 DE= -5.72D-07 DEPred=-3.70D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 4.45D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01605 0.07036 0.08292 0.08861 0.09476 Eigenvalues --- 0.09664 0.15371 0.15924 0.16063 0.16457 Eigenvalues --- 0.17771 0.21958 0.25999 0.26045 0.26239 Eigenvalues --- 0.47170 0.47607 0.47783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.44069855D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.81301 -0.82727 -0.04528 0.08771 -0.02817 Iteration 1 RMS(Cart)= 0.00095617 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28811 0.00001 0.00017 0.00003 0.00020 2.28831 R2 2.28814 0.00000 0.00005 -0.00002 0.00003 2.28817 R3 2.28811 -0.00001 -0.00020 -0.00004 -0.00024 2.28787 R4 3.23429 -0.00003 -0.00024 0.00001 -0.00023 3.23405 R5 1.93956 -0.00002 -0.00010 -0.00004 -0.00014 1.93942 R6 1.93950 0.00000 -0.00007 -0.00001 -0.00008 1.93943 R7 1.93948 0.00000 0.00000 0.00001 0.00000 1.93948 A1 1.97843 0.00001 -0.00053 -0.00011 -0.00064 1.97779 A2 1.97855 0.00000 0.00006 -0.00001 0.00006 1.97861 A3 1.83653 0.00000 -0.00026 -0.00002 -0.00028 1.83625 A4 1.97881 -0.00001 0.00080 0.00001 0.00081 1.97963 A5 1.83638 0.00001 -0.00041 0.00012 -0.00030 1.83608 A6 1.83650 0.00000 0.00027 0.00003 0.00030 1.83680 A7 1.91391 -0.00004 -0.00058 -0.00010 -0.00068 1.91323 A8 1.91403 -0.00002 -0.00026 -0.00002 -0.00027 1.91375 A9 1.91398 -0.00001 0.00038 0.00002 0.00041 1.91438 A10 1.90699 0.00004 0.00040 0.00001 0.00040 1.90739 A11 1.90726 0.00003 0.00017 0.00015 0.00031 1.90757 A12 1.90760 -0.00001 -0.00011 -0.00005 -0.00016 1.90744 D1 -2.07070 0.00003 0.00118 0.00111 0.00229 -2.06841 D2 0.02332 0.00005 0.00115 0.00105 0.00220 0.02552 D3 2.11815 0.00002 0.00110 0.00098 0.00208 2.12023 D4 0.02348 0.00004 0.00026 0.00104 0.00129 0.02478 D5 2.11751 0.00006 0.00023 0.00097 0.00120 2.11871 D6 -2.07085 0.00003 0.00017 0.00091 0.00108 -2.06977 D7 2.11810 0.00003 0.00110 0.00112 0.00222 2.12031 D8 -2.07106 0.00005 0.00107 0.00105 0.00212 -2.06894 D9 0.02376 0.00002 0.00102 0.00099 0.00201 0.02577 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001842 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-2.760273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.430146 -0.253920 -0.150332 2 1 0 -2.333259 0.487066 0.802499 3 1 0 -3.575531 -0.535789 -0.423815 4 1 0 -1.699712 -1.217276 -0.085656 5 7 0 -1.860567 0.653748 -1.484709 6 1 0 -2.613274 0.762818 -2.173779 7 1 0 -1.555307 1.580530 -1.166618 8 1 0 -1.069118 0.167420 -1.921106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210923 0.000000 3 H 1.210847 2.023195 0.000000 4 H 1.210691 2.023606 2.024222 0.000000 5 N 1.711386 2.341483 2.341281 2.341784 0.000000 6 H 2.271922 3.002112 2.382161 3.019209 1.026294 7 H 2.272309 2.382917 3.018587 3.002840 1.026300 8 H 2.272788 3.019644 3.003080 2.384094 1.026329 6 7 8 6 H 0.000000 7 H 1.674013 0.000000 8 H 1.674145 1.674071 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.955328 -0.000184 -0.000150 2 1 0 -1.273137 0.242845 1.142771 3 1 0 -1.272783 0.869017 -0.781087 4 1 0 -1.273474 -1.111158 -0.361110 5 7 0 0.756058 -0.000056 0.000008 6 1 0 1.100667 0.734878 -0.628003 7 1 0 1.101073 0.176823 0.950255 8 1 0 1.101891 -0.911087 -0.322130 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6979384 16.7971056 16.7956039 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8984122686 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990217 -0.139535 -0.000004 -0.000025 Ang= -16.04 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7633172353 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0113 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 5 -0.000045522 0.000140543 0.000023463 2 1 -0.000028601 -0.000019550 -0.000005549 3 1 0.000043140 -0.000117166 -0.000008283 4 1 0.000015347 -0.000018267 0.000026660 5 7 0.000012915 0.000004960 -0.000020379 6 1 -0.000011450 0.000061715 -0.000010275 7 1 0.000072683 -0.000006988 0.000023417 8 1 -0.000058510 -0.000045247 -0.000029053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140543 RMS 0.000048901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077222 RMS 0.000037228 Search for a local minimum. Step number 13 out of a maximum of 38 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 4 5 6 7 8 9 10 11 12 13 DE= 5.79D-06 DEPred=-2.76D-07 R=-2.10D+01 Trust test=-2.10D+01 RLast= 5.89D-03 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00416 0.05433 0.07976 0.08993 0.09476 Eigenvalues --- 0.10130 0.15505 0.16034 0.16101 0.16754 Eigenvalues --- 0.18666 0.25723 0.26053 0.26265 0.38505 Eigenvalues --- 0.47601 0.47689 0.51653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.60419492D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02146 1.26413 -1.36562 0.07393 0.00609 Iteration 1 RMS(Cart)= 0.00193399 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28831 -0.00002 0.00032 0.00004 0.00035 2.28867 R2 2.28817 -0.00001 0.00009 -0.00008 0.00000 2.28817 R3 2.28787 0.00003 -0.00032 -0.00014 -0.00046 2.28742 R4 3.23405 0.00004 -0.00092 0.00073 -0.00019 3.23386 R5 1.93942 0.00002 -0.00016 -0.00015 -0.00031 1.93911 R6 1.93943 0.00002 -0.00010 -0.00007 -0.00017 1.93925 R7 1.93948 -0.00001 0.00001 -0.00004 -0.00003 1.93945 A1 1.97779 -0.00001 -0.00103 -0.00007 -0.00111 1.97669 A2 1.97861 -0.00002 0.00002 0.00014 0.00016 1.97876 A3 1.83625 0.00004 -0.00036 -0.00025 -0.00061 1.83564 A4 1.97963 -0.00007 0.00133 0.00022 0.00155 1.98118 A5 1.83608 0.00008 -0.00061 0.00000 -0.00061 1.83547 A6 1.83680 0.00000 0.00059 -0.00010 0.00049 1.83729 A7 1.91323 0.00005 -0.00092 -0.00034 -0.00126 1.91197 A8 1.91375 -0.00001 -0.00032 -0.00035 -0.00067 1.91309 A9 1.91438 -0.00003 0.00076 -0.00010 0.00066 1.91504 A10 1.90739 -0.00001 0.00051 0.00043 0.00094 1.90833 A11 1.90757 -0.00001 0.00018 0.00040 0.00058 1.90815 A12 1.90744 0.00001 -0.00021 -0.00003 -0.00024 1.90720 D1 -2.06841 0.00001 0.00195 0.00261 0.00457 -2.06385 D2 0.02552 0.00003 0.00181 0.00272 0.00453 0.03005 D3 2.12023 0.00002 0.00183 0.00240 0.00423 2.12446 D4 0.02478 0.00006 0.00032 0.00242 0.00274 0.02751 D5 2.11871 0.00008 0.00018 0.00252 0.00270 2.12141 D6 -2.06977 0.00007 0.00020 0.00220 0.00240 -2.06737 D7 2.12031 0.00002 0.00182 0.00262 0.00444 2.12476 D8 -2.06894 0.00004 0.00168 0.00272 0.00440 -2.06453 D9 0.02577 0.00003 0.00170 0.00241 0.00411 0.02988 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003662 0.001800 NO RMS Displacement 0.001934 0.001200 NO Predicted change in Energy=-4.804994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.429891 -0.254348 -0.150652 2 1 0 -2.335145 0.487977 0.801591 3 1 0 -3.575062 -0.536262 -0.424999 4 1 0 -1.698345 -1.216435 -0.084233 5 7 0 -1.860440 0.653558 -1.484792 6 1 0 -2.614502 0.763931 -2.171926 7 1 0 -1.553369 1.579256 -1.165583 8 1 0 -1.070159 0.166920 -1.922923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211110 0.000000 3 H 1.210850 2.022617 0.000000 4 H 1.210448 2.023665 2.025049 0.000000 5 N 1.711286 2.341006 2.340675 2.341947 0.000000 6 H 2.270798 2.999332 2.380111 3.019877 1.026131 7 H 2.271669 2.381562 3.018463 3.001037 1.026208 8 H 2.273166 3.020967 3.002129 2.385177 1.026314 6 7 8 6 H 0.000000 7 H 1.674361 0.000000 8 H 1.674342 1.673843 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.955247 -0.000462 -0.000421 2 1 0 -1.272569 0.147787 1.158940 3 1 0 -1.272059 0.931386 -0.705719 4 1 0 -1.273662 -1.077643 -0.451508 5 7 0 0.756038 -0.000053 -0.000028 6 1 0 1.099312 0.786878 -0.562031 7 1 0 1.100237 0.093834 0.962165 8 1 0 1.102707 -0.879558 -0.399544 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6898473 16.8022668 16.7989330 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9017588570 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999108 -0.042231 0.000005 -0.000044 Ang= -4.84 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7633217838 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0113 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 5 -0.000104455 0.000390443 0.000146552 2 1 -0.000002639 -0.000093259 -0.000030125 3 1 0.000064931 -0.000230676 -0.000026335 4 1 0.000025017 -0.000113172 0.000014294 5 7 0.000082111 -0.000089230 0.000102883 6 1 -0.000032993 0.000145871 -0.000118921 7 1 0.000052415 0.000068410 -0.000020060 8 1 -0.000084387 -0.000078387 -0.000068288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390443 RMS 0.000121409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163138 RMS 0.000083288 Search for a local minimum. Step number 14 out of a maximum of 38 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 4 5 6 7 8 9 10 11 12 13 14 DE= -4.55D-06 DEPred=-4.80D-07 R= 9.47D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 7.1352D-01 3.6076D-02 Trust test= 9.47D+00 RLast= 1.20D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00326 0.04883 0.07849 0.09010 0.09498 Eigenvalues --- 0.10341 0.15512 0.15982 0.16275 0.16448 Eigenvalues --- 0.18527 0.25085 0.26049 0.26372 0.34477 Eigenvalues --- 0.47703 0.47714 0.50199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.06446483D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61196 -1.88466 2.15551 -1.19730 0.31449 Iteration 1 RMS(Cart)= 0.00210948 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28867 -0.00008 0.00008 -0.00008 -0.00001 2.28866 R2 2.28817 0.00000 0.00009 0.00001 0.00010 2.28828 R3 2.28742 0.00010 -0.00003 -0.00003 -0.00006 2.28736 R4 3.23386 0.00011 -0.00063 0.00098 0.00035 3.23421 R5 1.93911 0.00012 -0.00011 -0.00011 -0.00022 1.93889 R6 1.93925 0.00007 -0.00004 -0.00007 -0.00011 1.93914 R7 1.93945 0.00000 0.00001 0.00002 0.00002 1.93948 A1 1.97669 0.00001 0.00020 0.00005 0.00025 1.97694 A2 1.97876 -0.00005 -0.00008 0.00028 0.00020 1.97896 A3 1.83564 0.00010 0.00011 -0.00029 -0.00018 1.83546 A4 1.98118 -0.00015 -0.00034 0.00030 -0.00004 1.98113 A5 1.83547 0.00013 -0.00007 -0.00038 -0.00045 1.83502 A6 1.83729 0.00000 0.00022 -0.00010 0.00013 1.83742 A7 1.91197 0.00016 -0.00035 -0.00050 -0.00085 1.91111 A8 1.91309 0.00005 -0.00025 -0.00024 -0.00050 1.91259 A9 1.91504 -0.00006 -0.00014 0.00003 -0.00012 1.91492 A10 1.90833 -0.00010 0.00094 0.00049 0.00143 1.90976 A11 1.90815 -0.00007 0.00025 0.00047 0.00072 1.90887 A12 1.90720 0.00002 -0.00044 -0.00023 -0.00067 1.90653 D1 -2.06385 -0.00001 0.00020 0.00413 0.00433 -2.05951 D2 0.03005 0.00000 0.00098 0.00427 0.00526 0.03530 D3 2.12446 0.00001 0.00019 0.00386 0.00405 2.12851 D4 0.02751 0.00011 0.00045 0.00388 0.00433 0.03184 D5 2.12141 0.00012 0.00123 0.00402 0.00525 2.12665 D6 -2.06737 0.00013 0.00044 0.00360 0.00404 -2.06333 D7 2.12476 0.00000 0.00013 0.00400 0.00413 2.12889 D8 -2.06453 0.00001 0.00092 0.00413 0.00505 -2.05948 D9 0.02988 0.00002 0.00013 0.00372 0.00384 0.03372 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.005172 0.001800 NO RMS Displacement 0.002110 0.001200 NO Predicted change in Energy=-7.396347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.429852 -0.254322 -0.150642 2 1 0 -2.337025 0.488910 0.801076 3 1 0 -3.574348 -0.537916 -0.426316 4 1 0 -1.697133 -1.215390 -0.082970 5 7 0 -1.860534 0.653700 -1.484999 6 1 0 -2.615802 0.765540 -2.170393 7 1 0 -1.550632 1.578078 -1.164889 8 1 0 -1.071588 0.165997 -1.924384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211106 0.000000 3 H 1.210905 2.022827 0.000000 4 H 1.210417 2.023768 2.025041 0.000000 5 N 1.711471 2.341013 2.340495 2.342196 0.000000 6 H 2.270262 2.997311 2.378994 3.020823 1.026014 7 H 2.271434 2.381117 3.019660 2.999246 1.026150 8 H 2.273259 3.022207 3.000584 2.385443 1.026327 6 7 8 6 H 0.000000 7 H 1.675065 0.000000 8 H 1.674685 1.673406 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.955300 -0.000439 -0.000478 2 1 0 -1.272372 -0.090834 1.164886 3 1 0 -1.271735 1.055400 -0.501841 4 1 0 -1.273771 -0.963366 -0.661127 5 7 0 0.756171 0.000067 -0.000057 6 1 0 1.098473 0.886645 -0.386728 7 1 0 1.099909 -0.108490 0.960695 8 1 0 1.102801 -0.777632 -0.573100 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6783566 16.8016915 16.7983233 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9014963738 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994677 -0.103044 -0.000006 -0.000017 Ang= -11.83 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7633238352 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0113 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 5 -0.000141753 0.000414479 0.000108495 2 1 -0.000029447 -0.000095001 -0.000035880 3 1 0.000082914 -0.000244633 0.000004700 4 1 0.000052332 -0.000111875 0.000023676 5 7 0.000281160 -0.000257163 0.000291846 6 1 0.000007872 0.000273243 -0.000189167 7 1 -0.000084091 0.000167687 -0.000079913 8 1 -0.000168986 -0.000146737 -0.000123757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414479 RMS 0.000176215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306156 RMS 0.000121347 Search for a local minimum. Step number 15 out of a maximum of 38 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.05D-06 DEPred=-7.40D-07 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 7.1352D-01 4.1058D-02 Trust test= 2.77D+00 RLast= 1.37D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00085 0.03987 0.07909 0.08968 0.09481 Eigenvalues --- 0.10508 0.15404 0.16030 0.16171 0.16808 Eigenvalues --- 0.20039 0.25505 0.26063 0.26427 0.45839 Eigenvalues --- 0.47713 0.47739 0.68937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.52027638D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.99943 -2.34346 -5.26331 7.57086 -2.96352 Iteration 1 RMS(Cart)= 0.01056093 RMS(Int)= 0.00006464 Iteration 2 RMS(Cart)= 0.00006559 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28866 -0.00009 0.00008 0.00015 0.00023 2.28889 R2 2.28828 -0.00002 0.00036 0.00028 0.00063 2.28891 R3 2.28736 0.00012 -0.00023 -0.00034 -0.00057 2.28679 R4 3.23421 0.00011 0.00011 0.00165 0.00176 3.23597 R5 1.93889 0.00015 -0.00057 -0.00030 -0.00087 1.93802 R6 1.93914 0.00010 -0.00034 -0.00001 -0.00035 1.93880 R7 1.93948 -0.00001 0.00006 0.00014 0.00020 1.93968 A1 1.97694 -0.00002 0.00002 -0.00033 -0.00032 1.97661 A2 1.97896 -0.00005 0.00056 0.00071 0.00128 1.98024 A3 1.83546 0.00011 -0.00074 -0.00069 -0.00143 1.83403 A4 1.98113 -0.00016 0.00105 0.00053 0.00158 1.98272 A5 1.83502 0.00019 -0.00201 0.00005 -0.00196 1.83306 A6 1.83742 -0.00003 0.00078 -0.00046 0.00032 1.83774 A7 1.91111 0.00031 -0.00245 -0.00171 -0.00417 1.90695 A8 1.91259 0.00010 -0.00138 -0.00040 -0.00178 1.91081 A9 1.91492 -0.00010 0.00037 -0.00005 0.00032 1.91524 A10 1.90976 -0.00025 0.00373 0.00112 0.00484 1.91460 A11 1.90887 -0.00014 0.00136 0.00177 0.00314 1.91201 A12 1.90653 0.00008 -0.00161 -0.00071 -0.00232 1.90421 D1 -2.05951 0.00001 0.01060 0.01261 0.02321 -2.03631 D2 0.03530 -0.00005 0.01281 0.01268 0.02549 0.06079 D3 2.12851 0.00005 0.01022 0.01152 0.02174 2.15024 D4 0.03184 0.00013 0.00933 0.01193 0.02126 0.05310 D5 2.12665 0.00007 0.01154 0.01200 0.02354 2.15019 D6 -2.06333 0.00017 0.00894 0.01084 0.01979 -2.04354 D7 2.12889 0.00003 0.00994 0.01234 0.02228 2.15117 D8 -2.05948 -0.00003 0.01215 0.01241 0.02456 -2.03492 D9 0.03372 0.00007 0.00956 0.01125 0.02081 0.05453 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.024685 0.001800 NO RMS Displacement 0.010563 0.001200 NO Predicted change in Energy=-2.959875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.429616 -0.254850 -0.150635 2 1 0 -2.347059 0.493478 0.798188 3 1 0 -3.571184 -0.545617 -0.432382 4 1 0 -1.690528 -1.210167 -0.076472 5 7 0 -1.860516 0.653974 -1.485733 6 1 0 -2.621802 0.774161 -2.162313 7 1 0 -1.537570 1.572328 -1.161786 8 1 0 -1.078638 0.161289 -1.932384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211229 0.000000 3 H 1.211241 2.022993 0.000000 4 H 1.210117 2.024468 2.026121 0.000000 5 N 1.712402 2.340679 2.339861 2.343061 0.000000 6 H 2.267741 2.986442 2.373984 3.025816 1.025555 7 H 2.270848 2.379220 3.025443 2.990582 1.025967 8 H 2.274410 3.029069 2.993744 2.387406 1.026435 6 7 8 6 H 0.000000 7 H 1.677405 0.000000 8 H 1.676256 1.671965 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.955703 -0.000833 -0.000817 2 1 0 -1.271118 -0.310154 1.126972 3 1 0 -1.270475 1.132051 -0.291670 4 1 0 -1.273934 -0.820671 -0.832068 5 7 0 0.756699 0.000464 -0.000082 6 1 0 1.094348 0.949950 -0.190427 7 1 0 1.098699 -0.311101 0.915654 8 1 0 1.104098 -0.639153 -0.723803 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6219593 16.7994698 16.7922157 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8985741312 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994992 -0.099955 -0.000013 -0.000156 Ang= -11.47 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7633234278 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0113 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 5 -0.000232900 0.000706687 -0.000075199 2 1 -0.000064718 -0.000208322 0.000000677 3 1 0.000229153 -0.000367669 0.000090821 4 1 0.000081162 -0.000175261 0.000099090 5 7 0.000838400 -0.000748737 0.000960171 6 1 0.000102163 0.000664492 -0.000488865 7 1 -0.000413661 0.000410794 -0.000240585 8 1 -0.000539600 -0.000281985 -0.000346109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960171 RMS 0.000438492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798236 RMS 0.000285820 Search for a local minimum. Step number 16 out of a maximum of 38 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 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 4.07D-07 DEPred=-2.96D-06 R=-1.38D-01 Trust test=-1.38D-01 RLast= 6.83D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 -1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.04632 0.08598 0.09028 0.09500 Eigenvalues --- 0.11064 0.15507 0.16032 0.16102 0.16486 Eigenvalues --- 0.23147 0.25863 0.26087 0.26234 0.47141 Eigenvalues --- 0.47628 0.47844 1.59579 Eigenvalue 1 is 6.35D-05 Eigenvector: D2 D8 D1 D7 D3 1 0.37068 0.35816 0.34706 0.33455 0.32772 D5 D9 D4 D6 A10 1 0.32762 0.31521 0.30400 0.28466 0.06216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.51836294D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.75110 8.53170 -4.38788 -2.00538 0.61266 Iteration 1 RMS(Cart)= 0.01033910 RMS(Int)= 0.00006053 Iteration 2 RMS(Cart)= 0.00006172 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28889 -0.00013 -0.00031 -0.00024 -0.00055 2.28834 R2 2.28891 -0.00015 -0.00115 0.00087 -0.00027 2.28864 R3 2.28679 0.00019 0.00073 0.00015 0.00088 2.28767 R4 3.23597 0.00011 -0.00293 0.00344 0.00051 3.23648 R5 1.93802 0.00032 0.00076 -0.00014 0.00062 1.93864 R6 1.93880 0.00016 0.00013 0.00026 0.00039 1.93919 R7 1.93968 -0.00012 -0.00045 0.00043 -0.00002 1.93966 A1 1.97661 -0.00011 0.00119 -0.00012 0.00107 1.97768 A2 1.98024 -0.00017 -0.00217 0.00167 -0.00050 1.97974 A3 1.83403 0.00028 0.00224 -0.00152 0.00072 1.83475 A4 1.98272 -0.00030 -0.00294 0.00127 -0.00167 1.98105 A5 1.83306 0.00037 0.00216 0.00012 0.00227 1.83534 A6 1.83774 0.00003 0.00038 -0.00203 -0.00165 1.83609 A7 1.90695 0.00080 0.00519 -0.00184 0.00335 1.91030 A8 1.91081 0.00022 0.00127 -0.00031 0.00096 1.91177 A9 1.91524 -0.00014 -0.00088 -0.00062 -0.00150 1.91374 A10 1.91460 -0.00068 -0.00400 0.00082 -0.00318 1.91141 A11 1.91201 -0.00043 -0.00384 0.00224 -0.00160 1.91040 A12 1.90421 0.00023 0.00225 -0.00028 0.00197 1.90618 D1 -2.03631 0.00004 -0.03383 0.01076 -0.02307 -2.05938 D2 0.06079 -0.00017 -0.03478 0.01045 -0.02433 0.03646 D3 2.15024 0.00016 -0.03178 0.00953 -0.02225 2.12799 D4 0.05310 0.00023 -0.03045 0.00998 -0.02047 0.03263 D5 2.15019 0.00001 -0.03139 0.00967 -0.02172 2.12847 D6 -2.04354 0.00035 -0.02840 0.00875 -0.01964 -2.06318 D7 2.15117 0.00008 -0.03260 0.01053 -0.02207 2.12910 D8 -2.03492 -0.00013 -0.03354 0.01022 -0.02332 -2.05825 D9 0.05453 0.00020 -0.03055 0.00930 -0.02125 0.03329 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.022994 0.001800 NO RMS Displacement 0.010339 0.001200 NO Predicted change in Energy=-1.015221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.430337 -0.254381 -0.150242 2 1 0 -2.337148 0.489419 0.800781 3 1 0 -3.574827 -0.538775 -0.425952 4 1 0 -1.696717 -1.215050 -0.083720 5 7 0 -1.860544 0.654144 -1.485590 6 1 0 -2.616259 0.765658 -2.170353 7 1 0 -1.549738 1.577931 -1.164575 8 1 0 -1.071343 0.165652 -1.923866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210937 0.000000 3 H 1.211096 2.023341 0.000000 4 H 1.210582 2.024280 2.025282 0.000000 5 N 1.712670 2.341320 2.341934 2.342214 0.000000 6 H 2.270660 2.996973 2.379776 3.020397 1.025885 7 H 2.271936 2.380650 3.021092 2.998432 1.026174 8 H 2.273551 3.021719 3.001233 2.384023 1.026425 6 7 8 6 H 0.000000 7 H 1.675961 0.000000 8 H 1.675568 1.673294 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.955924 -0.000441 -0.000366 2 1 0 -1.271930 -0.239101 1.143990 3 1 0 -1.273044 1.110591 -0.363405 4 1 0 -1.272796 -0.871605 -0.778937 5 7 0 0.756745 0.000360 -0.000088 6 1 0 1.097990 0.929341 -0.270249 7 1 0 1.099857 -0.231177 0.938899 8 1 0 1.102328 -0.698364 -0.667850 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6407530 16.7882516 16.7843187 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8914362735 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999350 0.036061 -0.000023 0.000033 Ang= 4.13 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7633174753 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0113 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 5 -0.000022098 0.000365492 -0.000176370 2 1 -0.000047685 -0.000102281 0.000054087 3 1 0.000183327 -0.000173022 0.000012121 4 1 -0.000017923 -0.000063109 0.000111383 5 7 0.000379594 -0.000453944 0.000651883 6 1 0.000067731 0.000345277 -0.000281958 7 1 -0.000197902 0.000162464 -0.000165620 8 1 -0.000345045 -0.000080878 -0.000205526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651883 RMS 0.000250040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431094 RMS 0.000158628 Search for a local minimum. Step number 17 out of a maximum of 38 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 5.95D-06 DEPred=-1.02D-05 R=-5.86D-01 Trust test=-5.86D-01 RLast= 6.65D-02 DXMaxT set to 1.06D-01 ITU= -1 -1 1 1 -1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.33459 0.00003 0.04169 0.07273 0.08956 Eigenvalues --- 0.09556 0.09660 0.12432 0.15956 0.16090 Eigenvalues --- 0.16731 0.19716 0.25920 0.26156 0.26457 Eigenvalues --- 0.45322 0.47764 0.47976 Eigenvalue 2 is 3.27D-05 Eigenvector: D2 D8 D1 D3 D7 1 0.36960 0.35256 0.35139 0.33726 0.33434 D9 D5 D4 D6 A5 1 0.32022 0.31714 0.29893 0.28480 -0.05676 Use linear search instead of GDIIS. RFO step: Lambda=-3.34593810D-01 EMin=-3.34592478D-01 I= 1 Eig= -3.35D-01 Dot1= -1.77D-04 I= 1 Stepn= -2.65D-01 RXN= 2.65D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.77D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.65D-01 in eigenvector direction(s). Step.Grad= -6.48D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07798754 RMS(Int)= 0.00420637 Iteration 2 RMS(Cart)= 0.00363101 RMS(Int)= 0.00163841 Iteration 3 RMS(Cart)= 0.00001243 RMS(Int)= 0.00163837 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28834 -0.00002 0.00000 -0.02614 -0.02614 2.26220 R2 2.28864 -0.00014 0.00000 0.00502 0.00502 2.29366 R3 2.28767 0.00004 0.00000 0.04255 0.04255 2.33022 R4 3.23648 -0.00005 0.00000 0.04534 0.04534 3.28182 R5 1.93864 0.00018 0.00000 0.05262 0.05262 1.99126 R6 1.93919 0.00003 0.00000 0.03792 0.03792 1.97711 R7 1.93966 -0.00014 0.00000 0.00586 0.00586 1.94553 A1 1.97768 -0.00005 0.00000 -0.02838 -0.03429 1.94339 A2 1.97974 -0.00014 0.00000 -0.02551 -0.02515 1.95459 A3 1.83475 0.00020 0.00000 0.05306 0.04998 1.88473 A4 1.98105 -0.00017 0.00000 -0.06661 -0.06598 1.91507 A5 1.83534 0.00009 0.00000 0.11727 0.11450 1.94984 A6 1.83609 0.00015 0.00000 -0.02415 -0.02368 1.81241 A7 1.91030 0.00043 0.00000 0.10719 0.10697 2.01727 A8 1.91177 0.00014 0.00000 0.03790 0.03722 1.94898 A9 1.91374 0.00000 0.00000 -0.03289 -0.03232 1.88142 A10 1.91141 -0.00037 0.00000 -0.10252 -0.10377 1.80764 A11 1.91040 -0.00028 0.00000 -0.05199 -0.05107 1.85934 A12 1.90618 0.00008 0.00000 0.04180 0.04187 1.94805 D1 -2.05938 0.00004 0.00000 -0.00232 -0.00456 -2.06394 D2 0.03646 -0.00007 0.00000 -0.03885 -0.04018 -0.00372 D3 2.12799 0.00011 0.00000 0.01554 0.01409 2.14208 D4 0.03263 0.00012 0.00000 0.04501 0.04620 0.07883 D5 2.12847 0.00001 0.00000 0.00849 0.01058 2.13905 D6 -2.06318 0.00019 0.00000 0.06288 0.06485 -1.99833 D7 2.12910 0.00003 0.00000 0.01309 0.01246 2.14156 D8 -2.05825 -0.00007 0.00000 -0.02343 -0.02317 -2.08141 D9 0.03329 0.00011 0.00000 0.03095 0.03110 0.06439 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.201008 0.001800 NO RMS Displacement 0.078335 0.001200 NO Predicted change in Energy=-1.189529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.450599 -0.242123 -0.141523 2 1 0 -2.364971 0.447410 0.833297 3 1 0 -3.591594 -0.615788 -0.319583 4 1 0 -1.697437 -1.216860 -0.085213 5 7 0 -1.853373 0.666795 -1.495476 6 1 0 -2.551389 0.851566 -2.262923 7 1 0 -1.542173 1.624297 -1.210934 8 1 0 -1.085377 0.129300 -1.921163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.197106 0.000000 3 H 1.213754 1.991012 0.000000 4 H 1.233100 2.014710 2.001011 0.000000 5 N 1.736663 2.394378 2.459503 2.358244 0.000000 6 H 2.388860 3.128047 2.647967 3.122506 1.053728 7 H 2.335037 2.498188 3.164271 3.059988 1.046240 8 H 2.273522 3.053785 3.066160 2.357430 1.029528 6 7 8 6 H 0.000000 7 H 1.649942 0.000000 8 H 1.669628 1.717004 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.967060 0.013747 -0.004874 2 1 0 -1.330947 0.938824 0.662119 3 1 0 -1.411968 0.079793 -1.132214 4 1 0 -1.273083 -1.068565 0.500584 5 7 0 0.769529 -0.001213 0.000775 6 1 0 1.228653 0.121846 -0.939653 7 1 0 1.160776 0.784831 0.569702 8 1 0 1.075168 -0.916970 0.358407 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6360000 16.1010290 16.0004437 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.2825847704 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.82D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.834682 0.550731 -0.001330 0.000191 Ang= 66.83 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7590535162 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0127 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 5 0.004268918 -0.014554500 -0.001525892 2 1 0.002801052 0.007498695 0.001414926 3 1 0.001257421 0.005554958 -0.007733083 4 1 -0.002484824 0.007664854 -0.001652065 5 7 -0.016237241 0.015635265 -0.011682660 6 1 0.004904683 -0.009962698 0.015135472 7 1 0.003487553 -0.016335168 0.001701359 8 1 0.002002438 0.004498594 0.004341943 ------------------------------------------------------------------- Cartesian Forces: Max 0.016335168 RMS 0.008612828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016017731 RMS 0.007032302 Search for a local minimum. Step number 18 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 16 17 18 15 ITU= 0 -1 -1 1 1 -1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98246. Iteration 1 RMS(Cart)= 0.07629557 RMS(Int)= 0.00382780 Iteration 2 RMS(Cart)= 0.00357350 RMS(Int)= 0.00002899 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00002801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26220 0.00567 0.02599 0.00000 0.02599 2.28820 R2 2.29366 -0.00176 -0.00529 0.00000 -0.00529 2.28837 R3 2.33022 -0.00765 -0.04211 0.00000 -0.04211 2.28811 R4 3.28182 -0.01264 -0.04677 0.00000 -0.04677 3.23505 R5 1.99126 -0.01602 -0.05145 0.00000 -0.05145 1.93980 R6 1.97711 -0.01345 -0.03730 0.00000 -0.03730 1.93981 R7 1.94553 -0.00265 -0.00594 0.00000 -0.00594 1.93958 A1 1.94339 0.00899 0.03296 0.00000 0.03307 1.97645 A2 1.95459 0.00396 0.02395 0.00000 0.02395 1.97853 A3 1.88473 -0.00668 -0.04840 0.00000 -0.04836 1.83637 A4 1.91507 0.00727 0.06490 0.00000 0.06489 1.97997 A5 1.94984 -0.01388 -0.11280 0.00000 -0.11276 1.83708 A6 1.81241 -0.00094 0.02457 0.00000 0.02457 1.83698 A7 2.01727 -0.01075 -0.10429 0.00000 -0.10429 1.91298 A8 1.94898 -0.00352 -0.03576 0.00000 -0.03575 1.91324 A9 1.88142 0.00229 0.03292 0.00000 0.03291 1.91433 A10 1.80764 0.01001 0.10033 0.00000 0.10035 1.90799 A11 1.85934 0.00494 0.04867 0.00000 0.04865 1.90799 A12 1.94805 -0.00270 -0.04079 0.00000 -0.04079 1.90726 D1 -2.06394 0.00054 0.00435 0.00000 0.00439 -2.05955 D2 -0.00372 0.00345 0.03834 0.00000 0.03837 0.03464 D3 2.14208 -0.00062 -0.01334 0.00000 -0.01331 2.12877 D4 0.07883 -0.00167 -0.04617 0.00000 -0.04619 0.03264 D5 2.13905 0.00125 -0.01218 0.00000 -0.01222 2.12683 D6 -1.99833 -0.00283 -0.06385 0.00000 -0.06389 -2.06222 D7 2.14156 -0.00045 -0.01245 0.00000 -0.01243 2.12912 D8 -2.08141 0.00246 0.02155 0.00000 0.02154 -2.05987 D9 0.06439 -0.00161 -0.03013 0.00000 -0.03013 0.03426 Item Value Threshold Converged? Maximum Force 0.016018 0.000450 NO RMS Force 0.007032 0.000300 NO Maximum Displacement 0.198178 0.001800 NO RMS Displacement 0.077085 0.001200 NO Predicted change in Energy=-1.209020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.430191 -0.254099 -0.150487 2 1 0 -2.337522 0.488169 0.801687 3 1 0 -3.574746 -0.539314 -0.424454 4 1 0 -1.697122 -1.215415 -0.083007 5 7 0 -1.860367 0.653935 -1.485186 6 1 0 -2.614756 0.767077 -2.172062 7 1 0 -1.550445 1.578909 -1.165687 8 1 0 -1.071764 0.165336 -1.924319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210861 0.000000 3 H 1.210955 2.022342 0.000000 4 H 1.210815 2.023610 2.024641 0.000000 5 N 1.711913 2.341996 2.342667 2.342483 0.000000 6 H 2.272363 2.999639 2.383772 3.022661 1.026500 7 H 2.272554 2.383226 3.022265 3.000326 1.026503 8 H 2.273264 3.022826 3.001840 2.384948 1.026383 6 7 8 6 H 0.000000 7 H 1.674700 0.000000 8 H 1.674602 1.674171 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.955499 -0.000333 -0.000226 2 1 0 -1.273455 0.220889 1.147010 3 1 0 -1.274272 0.884100 -0.763492 4 1 0 -1.273740 -1.104332 -0.382299 5 7 0 0.756414 0.000024 -0.000070 6 1 0 1.100747 0.752427 -0.607545 7 1 0 1.100983 0.150226 0.955136 8 1 0 1.102334 -0.901812 -0.347193 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6894212 16.7878778 16.7848931 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8901248060 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991026 0.133673 -0.000022 -0.000014 Ang= 15.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.926755 -0.375663 0.001346 -0.000383 Ang= -44.13 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7633211437 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0113 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 5 -0.000057049 0.000125414 0.000046187 2 1 0.000025933 0.000034047 -0.000001410 3 1 0.000129146 -0.000121521 -0.000130883 4 1 -0.000008186 0.000041725 -0.000001680 5 7 -0.000086744 0.000023223 0.000093518 6 1 0.000141671 0.000095746 0.000104045 7 1 -0.000003931 -0.000151513 -0.000064515 8 1 -0.000140840 -0.000047120 -0.000045261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151513 RMS 0.000086951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162886 RMS 0.000077243 Search for a local minimum. Step number 19 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 16 17 18 19 15 ITU= 0 0 -1 -1 1 1 -1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88329. Iteration 1 RMS(Cart)= 0.00122679 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28820 0.00002 0.00041 0.00000 0.00041 2.28861 R2 2.28837 -0.00006 -0.00008 0.00000 -0.00008 2.28829 R3 2.28811 -0.00004 -0.00066 0.00000 -0.00066 2.28744 R4 3.23505 -0.00014 -0.00074 0.00000 -0.00074 3.23431 R5 1.93980 -0.00016 -0.00081 0.00000 -0.00081 1.93899 R6 1.93981 -0.00016 -0.00059 0.00000 -0.00059 1.93922 R7 1.93958 -0.00007 -0.00009 0.00000 -0.00009 1.93949 A1 1.97645 0.00013 0.00043 0.00000 0.00043 1.97688 A2 1.97853 0.00002 0.00038 0.00000 0.00038 1.97891 A3 1.83637 -0.00002 -0.00080 0.00000 -0.00080 1.83557 A4 1.97997 -0.00002 0.00103 0.00000 0.00103 1.98100 A5 1.83708 -0.00011 -0.00181 0.00000 -0.00181 1.83526 A6 1.83698 -0.00003 0.00039 0.00000 0.00039 1.83737 A7 1.91298 0.00009 -0.00165 0.00000 -0.00165 1.91133 A8 1.91324 0.00003 -0.00057 0.00000 -0.00057 1.91267 A9 1.91433 -0.00004 0.00053 0.00000 0.00053 1.91486 A10 1.90799 -0.00006 0.00156 0.00000 0.00156 1.90955 A11 1.90799 -0.00004 0.00078 0.00000 0.00078 1.90877 A12 1.90726 0.00002 -0.00064 0.00000 -0.00064 1.90661 D1 -2.05955 0.00002 0.00003 0.00000 0.00003 -2.05952 D2 0.03464 0.00002 0.00058 0.00000 0.00058 0.03522 D3 2.12877 0.00004 -0.00023 0.00000 -0.00023 2.12854 D4 0.03264 0.00010 -0.00071 0.00000 -0.00071 0.03193 D5 2.12683 0.00010 -0.00016 0.00000 -0.00016 2.12668 D6 -2.06222 0.00012 -0.00097 0.00000 -0.00097 -2.06320 D7 2.12912 0.00002 -0.00021 0.00000 -0.00021 2.12892 D8 -2.05987 0.00002 0.00034 0.00000 0.00034 -2.05953 D9 0.03426 0.00004 -0.00047 0.00000 -0.00047 0.03378 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-3.779411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.429895 -0.254298 -0.150627 2 1 0 -2.337089 0.488817 0.801148 3 1 0 -3.574397 -0.538078 -0.426107 4 1 0 -1.697137 -1.215397 -0.082979 5 7 0 -1.860510 0.653729 -1.485018 6 1 0 -2.615674 0.765726 -2.170588 7 1 0 -1.550606 1.578175 -1.164974 8 1 0 -1.071604 0.165922 -1.924372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211078 0.000000 3 H 1.210911 2.022771 0.000000 4 H 1.210463 2.023750 2.024995 0.000000 5 N 1.711523 2.341127 2.340749 2.342229 0.000000 6 H 2.270507 2.997583 2.379552 3.021038 1.026071 7 H 2.271565 2.381364 3.019964 2.999372 1.026192 8 H 2.273260 3.022279 3.000731 2.385385 1.026334 6 7 8 6 H 0.000000 7 H 1.675023 0.000000 8 H 1.674676 1.673495 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.955324 -0.000431 -0.000446 2 1 0 -1.272498 -0.059195 1.166882 3 1 0 -1.272031 1.041320 -0.530312 4 1 0 -1.273767 -0.980979 -0.634749 5 7 0 0.756199 0.000063 -0.000059 6 1 0 1.098738 0.875807 -0.410619 7 1 0 1.100034 -0.082343 0.963298 8 1 0 1.102747 -0.792897 -0.551857 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6796372 16.8000564 16.7967768 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9001681541 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.78D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.013571 -0.000002 -0.000002 Ang= 1.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992748 -0.120211 0.000020 0.000012 Ang= -13.81 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7633250241 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0113 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 5 -0.000132018 0.000380754 0.000103114 2 1 -0.000021448 -0.000079189 -0.000034163 3 1 0.000085250 -0.000227838 -0.000013144 4 1 0.000048723 -0.000095148 0.000019229 5 7 0.000241503 -0.000228215 0.000275367 6 1 0.000021490 0.000254235 -0.000155715 7 1 -0.000077658 0.000132909 -0.000079154 8 1 -0.000165842 -0.000137508 -0.000115534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380754 RMS 0.000160387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281151 RMS 0.000108074 Search for a local minimum. Step number 20 out of a maximum of 38 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 4 5 6 7 8 9 10 11 12 13 14 16 17 18 19 20 ITU= 0 0 0 -1 -1 1 1 -1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.04299 0.07299 0.08308 0.08946 Eigenvalues --- 0.09572 0.12381 0.14938 0.15759 0.16190 Eigenvalues --- 0.16982 0.24694 0.25971 0.26431 0.27816 Eigenvalues --- 0.47760 0.48062 0.50474 Eigenvalue 1 is 7.15D-07 Eigenvector: D2 D1 D8 D3 D7 1 0.35107 0.34582 0.34142 0.34008 0.33617 D9 D5 D4 D6 A1 1 0.33043 0.32182 0.31656 0.31083 -0.03123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-2.93051017D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.05945 0.94055 Iteration 1 RMS(Cart)= 0.09345443 RMS(Int)= 0.15304940 Iteration 2 RMS(Cart)= 0.09277203 RMS(Int)= 0.03994884 Iteration 3 RMS(Cart)= 0.03266337 RMS(Int)= 0.00062680 Iteration 4 RMS(Cart)= 0.00062097 RMS(Int)= 0.00014790 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28861 -0.00008 -0.00039 -0.00090 -0.00129 2.28732 R2 2.28829 -0.00002 0.00008 0.00606 0.00614 2.29443 R3 2.28744 0.00011 0.00062 0.00210 0.00272 2.29017 R4 3.23431 0.00008 0.00069 0.00696 0.00765 3.24196 R5 1.93899 0.00012 0.00076 0.01323 0.01400 1.95299 R6 1.93922 0.00007 0.00055 0.01018 0.01073 1.94995 R7 1.93949 -0.00001 0.00009 0.00227 0.00236 1.94185 A1 1.97688 0.00000 -0.00040 -0.04218 -0.04258 1.93430 A2 1.97891 -0.00004 -0.00036 -0.00382 -0.00453 1.97438 A3 1.83557 0.00009 0.00075 0.01040 0.01099 1.84656 A4 1.98100 -0.00014 -0.00097 0.00767 0.00625 1.98725 A5 1.83526 0.00015 0.00171 0.00826 0.00976 1.84502 A6 1.83737 -0.00003 -0.00037 0.02761 0.02688 1.86425 A7 1.91133 0.00028 0.00155 -0.01472 -0.01315 1.89818 A8 1.91267 0.00009 0.00054 -0.00507 -0.00452 1.90815 A9 1.91486 -0.00009 -0.00050 0.01731 0.01685 1.93171 A10 1.90955 -0.00023 -0.00147 0.01630 0.01481 1.92436 A11 1.90877 -0.00013 -0.00074 0.00488 0.00420 1.91296 A12 1.90661 0.00007 0.00060 -0.01866 -0.01802 1.88860 D1 -2.05952 0.00001 -0.00003 0.48579 0.48585 -1.57367 D2 0.03522 -0.00004 -0.00055 0.49361 0.49318 0.52840 D3 2.12854 0.00005 0.00022 0.47823 0.47856 2.60709 D4 0.03193 0.00013 0.00067 0.44657 0.44709 0.47902 D5 2.12668 0.00008 0.00015 0.45438 0.45442 2.58109 D6 -2.06320 0.00017 0.00092 0.43901 0.43980 -1.62340 D7 2.12892 0.00003 0.00019 0.47223 0.47244 2.60135 D8 -2.05953 -0.00003 -0.00032 0.48005 0.47976 -1.57976 D9 0.03378 0.00007 0.00045 0.46467 0.46515 0.49893 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.467008 0.001800 NO RMS Displacement 0.216208 0.001200 NO Predicted change in Energy=-1.990077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.421618 -0.258126 -0.155604 2 1 0 -2.562782 0.533826 0.748797 3 1 0 -3.492264 -0.715904 -0.499612 4 1 0 -1.580223 -1.099231 0.075284 5 7 0 -1.855885 0.655776 -1.492735 6 1 0 -2.669655 0.988619 -2.035937 7 1 0 -1.303476 1.456951 -1.149631 8 1 0 -1.251010 0.082685 -2.094080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210396 0.000000 3 H 1.214161 1.996068 0.000000 4 H 1.211904 2.021365 2.033063 0.000000 5 N 1.715572 2.353517 2.354896 2.369541 0.000000 6 H 2.269702 2.823651 2.437699 3.162789 1.033477 7 H 2.275921 2.458056 3.151922 2.847994 1.031871 8 H 2.290014 3.163262 2.864139 2.492277 1.027581 6 7 8 6 H 0.000000 7 H 1.694496 0.000000 8 H 1.684236 1.668335 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.954620 -0.006217 -0.003326 2 1 0 -1.286798 0.196017 1.142892 3 1 0 -1.285978 0.917544 -0.718206 4 1 0 -1.300209 -1.092639 -0.414382 5 7 0 0.760937 0.000617 -0.000630 6 1 0 1.089705 0.964961 -0.173909 7 1 0 1.102377 -0.334397 0.913668 8 1 0 1.127444 -0.624717 -0.729021 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6948678 16.6823681 16.6174639 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7531393095 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.77D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008982 0.000240 -0.000656 Ang= 1.03 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7643534489 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0118 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 5 -0.002940457 0.000040582 0.000341905 2 1 0.001590871 0.002271426 -0.000730550 3 1 0.002337466 -0.000949295 -0.002597048 4 1 0.000786088 0.001547867 -0.001915190 5 7 -0.000952721 0.000879121 0.003104464 6 1 0.005207898 0.000014668 0.003248373 7 1 -0.003596577 -0.002061885 -0.001187367 8 1 -0.002432567 -0.001742485 -0.000264586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005207898 RMS 0.002173639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005955278 RMS 0.002406447 Search for a local minimum. Step number 21 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.03D-03 DEPred=-1.99D-04 R= 5.17D+00 TightC=F SS= 1.41D+00 RLast= 1.41D+00 DXNew= 1.7838D-01 4.2236D+00 Trust test= 5.17D+00 RLast= 1.41D+00 DXMaxT set to 1.78D-01 ITU= 1 0 0 0 -1 -1 1 1 -1 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00157 0.01570 0.05831 0.08098 0.08828 Eigenvalues --- 0.09191 0.10077 0.11069 0.15520 0.16109 Eigenvalues --- 0.16334 0.20498 0.25946 0.26085 0.27533 Eigenvalues --- 0.45526 0.47851 0.48721 RFO step: Lambda=-4.04573466D-03 EMin=-1.57276775D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.09081080 RMS(Int)= 0.01419697 Iteration 2 RMS(Cart)= 0.01167879 RMS(Int)= 0.00057977 Iteration 3 RMS(Cart)= 0.00013158 RMS(Int)= 0.00056283 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00056283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28732 0.00076 0.00000 -0.00320 -0.00320 2.28412 R2 2.29443 -0.00097 0.00000 -0.01897 -0.01897 2.27546 R3 2.29017 -0.00089 0.00000 -0.00101 -0.00101 2.28916 R4 3.24196 -0.00596 0.00000 -0.07719 -0.07719 3.16477 R5 1.95299 -0.00580 0.00000 -0.01033 -0.01033 1.94266 R6 1.94995 -0.00392 0.00000 -0.01339 -0.01339 1.93657 R7 1.94185 -0.00030 0.00000 -0.00590 -0.00590 1.93594 A1 1.93430 0.00384 0.00000 0.08762 0.08759 2.02189 A2 1.97438 0.00254 0.00000 0.01019 0.00976 1.98414 A3 1.84656 -0.00326 0.00000 -0.00708 -0.00727 1.83929 A4 1.98725 0.00178 0.00000 -0.03873 -0.04061 1.94664 A5 1.84502 -0.00245 0.00000 -0.02450 -0.02524 1.81979 A6 1.86425 -0.00365 0.00000 -0.03426 -0.03515 1.82910 A7 1.89818 0.00143 0.00000 0.07041 0.07022 1.96841 A8 1.90815 0.00014 0.00000 0.01803 0.01759 1.92574 A9 1.93171 -0.00202 0.00000 -0.02438 -0.02400 1.90771 A10 1.92436 -0.00145 0.00000 -0.04248 -0.04338 1.88099 A11 1.91296 -0.00005 0.00000 -0.04755 -0.04696 1.86601 A12 1.88860 0.00192 0.00000 0.02486 0.02498 1.91358 D1 -1.57367 -0.00014 0.00000 0.15151 0.15124 -1.42243 D2 0.52840 -0.00096 0.00000 0.15330 0.15368 0.68208 D3 2.60709 0.00026 0.00000 0.18030 0.18054 2.78764 D4 0.47902 0.00157 0.00000 0.23657 0.23562 0.71465 D5 2.58109 0.00076 0.00000 0.23835 0.23807 2.81916 D6 -1.62340 0.00197 0.00000 0.26536 0.26493 -1.35847 D7 2.60135 0.00047 0.00000 0.16082 0.16086 2.76221 D8 -1.57976 -0.00035 0.00000 0.16260 0.16330 -1.41646 D9 0.49893 0.00086 0.00000 0.18960 0.19016 0.68909 Item Value Threshold Converged? Maximum Force 0.005955 0.000450 NO RMS Force 0.002406 0.000300 NO Maximum Displacement 0.250879 0.001800 NO RMS Displacement 0.099066 0.001200 NO Predicted change in Energy=-2.486547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.430687 -0.240609 -0.151562 2 1 0 -2.619765 0.568069 0.726649 3 1 0 -3.411060 -0.802145 -0.568047 4 1 0 -1.539348 -1.023951 0.091976 5 7 0 -1.875741 0.645707 -1.459683 6 1 0 -2.635722 1.089276 -1.991170 7 1 0 -1.240820 1.385906 -1.144775 8 1 0 -1.383770 0.022342 -2.106903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208704 0.000000 3 H 1.204123 2.044473 0.000000 4 H 1.211372 2.025992 1.997031 0.000000 5 N 1.674724 2.310768 2.290959 2.304032 0.000000 6 H 2.279209 2.767391 2.490763 3.163426 1.028009 7 H 2.246733 2.464260 3.135303 2.725085 1.024786 8 H 2.233504 3.139191 2.675400 2.440083 1.024458 6 7 8 6 H 0.000000 7 H 1.658350 0.000000 8 H 1.648977 1.674942 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.939579 -0.004871 0.009333 2 1 0 -1.256566 -1.138809 0.282593 3 1 0 -1.231710 0.832596 0.823717 4 1 0 -1.257584 0.333030 -1.109648 5 7 0 0.735100 -0.002362 -0.002720 6 1 0 1.139825 0.079927 0.938677 7 1 0 1.089550 -0.868148 -0.421011 8 1 0 1.068682 0.802292 -0.541949 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2308720 17.4161754 17.3184717 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2872885642 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.70D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.711295 -0.702878 -0.003423 0.003174 Ang= -89.32 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7651583838 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0108 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 5 0.001460885 -0.001860207 -0.000465706 2 1 -0.002330958 -0.000114926 0.000626879 3 1 -0.004320447 -0.000809870 0.000953940 4 1 0.001637605 0.001073772 0.001330633 5 7 -0.000019243 0.004109111 -0.007360169 6 1 -0.004100289 0.000165479 0.003836121 7 1 0.004042822 -0.000075042 0.001457223 8 1 0.003629624 -0.002488317 -0.000378920 ------------------------------------------------------------------- Cartesian Forces: Max 0.007360169 RMS 0.002724001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006103352 RMS 0.002296113 Search for a local minimum. Step number 22 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -8.05D-04 DEPred=-2.49D-03 R= 3.24D-01 Trust test= 3.24D-01 RLast= 6.15D-01 DXMaxT set to 1.78D-01 ITU= 0 1 0 0 0 -1 -1 1 1 -1 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -7.59206 0.00627 0.03200 0.06215 0.08337 Eigenvalues --- 0.08770 0.09334 0.10849 0.15454 0.16116 Eigenvalues --- 0.16222 0.18800 0.25959 0.26179 0.27647 Eigenvalues --- 0.39299 0.47833 0.49002 RFO step: Lambda=-7.59206249D+00 EMin=-7.59206217D+00 I= 1 Eig= -7.59D+00 Dot1= 6.95D-04 I= 1 Stepn= 4.46D-01 RXN= 4.46D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.95D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.46D-01 in eigenvector direction(s). Step.Grad= 3.97D-04. Quartic linear search produced a step of -0.26535. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13620279 RMS(Int)= 0.00970648 Iteration 2 RMS(Cart)= 0.00773004 RMS(Int)= 0.00402046 Iteration 3 RMS(Cart)= 0.00003136 RMS(Int)= 0.00402036 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00402036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28412 0.00074 0.00085 -0.02982 -0.02897 2.25515 R2 2.27546 0.00357 0.00503 0.03139 0.03642 2.31189 R3 2.28916 0.00078 0.00027 0.03379 0.03406 2.32322 R4 3.16477 0.00399 0.02048 0.20372 0.22420 3.38898 R5 1.94266 0.00112 0.00274 0.20657 0.20932 2.15197 R6 1.93657 0.00290 0.00355 0.13806 0.14161 2.07818 R7 1.93594 0.00350 0.00157 0.00912 0.01068 1.94663 A1 2.02189 -0.00292 -0.02324 -0.12266 -0.14958 1.87231 A2 1.98414 -0.00063 -0.00259 -0.08818 -0.10169 1.88245 A3 1.83929 0.00119 0.00193 0.12297 0.11692 1.95621 A4 1.94664 0.00064 0.01078 -0.06616 -0.06433 1.88231 A5 1.81979 0.00305 0.00670 0.08556 0.08554 1.90533 A6 1.82910 -0.00065 0.00933 0.13393 0.13262 1.96173 A7 1.96841 -0.00610 -0.01863 -0.03589 -0.05396 1.91445 A8 1.92574 -0.00028 -0.00467 -0.00321 -0.00758 1.91817 A9 1.90771 -0.00013 0.00637 0.06883 0.07582 1.98353 A10 1.88099 0.00326 0.01151 0.04449 0.05619 1.93718 A11 1.86601 0.00412 0.01246 -0.01264 0.00065 1.86666 A12 1.91358 -0.00065 -0.00663 -0.06464 -0.07090 1.84268 D1 -1.42243 0.00126 -0.04013 0.04196 0.00347 -1.41896 D2 0.68208 0.00109 -0.04078 0.07226 0.03333 0.71541 D3 2.78764 0.00002 -0.04791 0.03422 -0.01177 2.77587 D4 0.71465 -0.00002 -0.06252 0.00227 -0.06181 0.65283 D5 2.81916 -0.00019 -0.06317 0.03256 -0.03195 2.78721 D6 -1.35847 -0.00126 -0.07030 -0.00548 -0.07705 -1.43552 D7 2.76221 0.00173 -0.04268 0.02163 -0.02164 2.74057 D8 -1.41646 0.00156 -0.04333 0.05192 0.00822 -1.40824 D9 0.68909 0.00049 -0.05046 0.01388 -0.03687 0.65222 Item Value Threshold Converged? Maximum Force 0.006103 0.000450 NO RMS Force 0.002296 0.000300 NO Maximum Displacement 0.277584 0.001800 NO RMS Displacement 0.141589 0.001200 NO Predicted change in Energy=-7.322525D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.421189 -0.255003 -0.131589 2 1 0 -2.666274 0.447846 0.801188 3 1 0 -3.457693 -0.829126 -0.436129 4 1 0 -1.614281 -1.105338 0.238867 5 7 0 -1.829291 0.679763 -1.542985 6 1 0 -2.713020 1.127315 -2.104701 7 1 0 -1.136724 1.465520 -1.207829 8 1 0 -1.298442 0.113620 -2.220339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.193372 0.000000 3 H 1.223398 1.946268 0.000000 4 H 1.229393 1.958386 1.982444 0.000000 5 N 1.793368 2.499895 2.480639 2.531365 0.000000 6 H 2.426755 2.984637 2.677000 3.418227 1.138774 7 H 2.401737 2.722376 3.353776 2.988361 1.099723 8 H 2.399858 3.333511 2.955425 2.762843 1.030110 6 7 8 6 H 0.000000 7 H 1.844849 0.000000 8 H 1.744128 1.696750 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.988120 -0.002588 0.004335 2 1 0 -1.430625 -0.138307 1.104293 3 1 0 -1.389796 1.072760 -0.418732 4 1 0 -1.462803 -0.887575 -0.704806 5 7 0 0.805212 -0.006742 -0.006202 6 1 0 1.192992 1.024030 0.283523 7 1 0 1.181854 -0.777183 0.682242 8 1 0 1.212493 -0.233587 -0.924782 --------------------------------------------------------------------- Rotational constants (GHZ): 72.0614412 15.0257609 14.8599874 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 38.1091659510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.77D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.827886 0.560893 0.001922 0.000641 Ang= 68.24 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7448581947 A.U. after 12 cycles NFock= 12 Conv=0.92D-09 -V/T= 2.0155 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 5 -0.003911510 -0.017578187 -0.001607085 2 1 0.003154216 0.017313615 -0.001724879 3 1 0.004733876 0.005629958 -0.010658201 4 1 0.004996169 0.009287504 -0.012709456 5 7 -0.021007345 0.038889665 0.002511814 6 1 0.050025806 -0.020330301 0.034416607 7 1 -0.034163372 -0.027819941 -0.012994394 8 1 -0.003827841 -0.005392312 0.002765595 ------------------------------------------------------------------- Cartesian Forces: Max 0.050025806 RMS 0.019686882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063787819 RMS 0.017877338 Search for a local minimum. Step number 23 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 22 ITU= 0 0 1 0 0 0 -1 -1 1 1 -1 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94272. Iteration 1 RMS(Cart)= 0.12738020 RMS(Int)= 0.00573661 Iteration 2 RMS(Cart)= 0.00828485 RMS(Int)= 0.00021828 Iteration 3 RMS(Cart)= 0.00001711 RMS(Int)= 0.00021767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25515 0.00820 0.02731 0.00000 0.02731 2.28246 R2 2.31189 -0.00400 -0.03434 0.00000 -0.03434 2.27755 R3 2.32322 -0.00697 -0.03210 0.00000 -0.03210 2.29111 R4 3.38898 -0.03161 -0.21136 0.00000 -0.21136 3.17761 R5 2.15197 -0.06379 -0.19733 0.00000 -0.19733 1.95464 R6 2.07818 -0.04535 -0.13350 0.00000 -0.13350 1.94468 R7 1.94663 -0.00083 -0.01007 0.00000 -0.01007 1.93656 A1 1.87231 0.01594 0.14101 0.00000 0.14127 2.01358 A2 1.88245 0.01800 0.09587 0.00000 0.09650 1.97895 A3 1.95621 -0.01725 -0.11023 0.00000 -0.10985 1.84636 A4 1.88231 0.01513 0.06064 0.00000 0.06120 1.94350 A5 1.90533 -0.01185 -0.08064 0.00000 -0.08031 1.82502 A6 1.96173 -0.01704 -0.12503 0.00000 -0.12454 1.83718 A7 1.91445 0.00079 0.05087 0.00000 0.05084 1.96529 A8 1.91817 0.00093 0.00714 0.00000 0.00713 1.92530 A9 1.98353 -0.00755 -0.07148 0.00000 -0.07152 1.91201 A10 1.93718 -0.00397 -0.05297 0.00000 -0.05297 1.88421 A11 1.86666 0.00386 -0.00062 0.00000 -0.00067 1.86599 A12 1.84268 0.00596 0.06684 0.00000 0.06681 1.90950 D1 -1.41896 0.00070 -0.00327 0.00000 -0.00337 -1.42233 D2 0.71541 -0.00313 -0.03142 0.00000 -0.03154 0.68387 D3 2.77587 0.00020 0.01109 0.00000 0.01097 2.78684 D4 0.65283 0.00212 0.05827 0.00000 0.05838 0.71121 D5 2.78721 -0.00171 0.03012 0.00000 0.03021 2.81741 D6 -1.43552 0.00162 0.07263 0.00000 0.07272 -1.36280 D7 2.74057 0.00233 0.02040 0.00000 0.02043 2.76100 D8 -1.40824 -0.00150 -0.00775 0.00000 -0.00774 -1.41598 D9 0.65222 0.00183 0.03476 0.00000 0.03477 0.68699 Item Value Threshold Converged? Maximum Force 0.063788 0.000450 NO RMS Force 0.017877 0.000300 NO Maximum Displacement 0.260980 0.001800 NO RMS Displacement 0.133268 0.001200 NO Predicted change in Energy=-1.925166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.430106 -0.241291 -0.150520 2 1 0 -2.622559 0.561234 0.731387 3 1 0 -3.413952 -0.803987 -0.560389 4 1 0 -1.543418 -1.029050 0.100762 5 7 0 -1.873099 0.647766 -1.464610 6 1 0 -2.640062 1.091772 -1.998009 7 1 0 -1.234926 1.390650 -1.148599 8 1 0 -1.378791 0.027503 -2.113540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.207826 0.000000 3 H 1.205227 2.039318 0.000000 4 H 1.212404 2.022680 1.996666 0.000000 5 N 1.681520 2.321977 2.302049 2.317497 0.000000 6 H 2.287871 2.780535 2.501911 3.178892 1.034354 7 H 2.255626 2.479476 3.148107 2.740624 1.029079 8 H 2.242980 3.150466 2.691753 2.458971 1.024781 6 7 8 6 H 0.000000 7 H 1.668901 0.000000 8 H 1.654333 1.676298 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.942287 -0.004427 0.009074 2 1 0 -1.267116 -1.120888 0.335946 3 1 0 -1.240979 0.868241 0.784836 4 1 0 -1.269959 0.280065 -1.123012 5 7 0 0.739189 -0.002211 -0.002997 6 1 0 1.143346 0.126382 0.940406 7 1 0 1.094864 -0.890313 -0.382171 8 1 0 1.076956 0.774127 -0.580395 --------------------------------------------------------------------- Rotational constants (GHZ): 73.1533682 17.2522937 17.1703398 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1516545861 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.71D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 0.023611 0.000029 0.000122 Ang= 2.71 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.840898 -0.541191 -0.001843 -0.000512 Ang= -65.53 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7652462664 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0112 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 5 0.001270660 -0.002627735 -0.000800126 2 1 -0.001956279 0.000854345 0.000291009 3 1 -0.003702429 -0.000324608 0.000314060 4 1 0.001756250 0.001689578 0.000416015 5 7 -0.001854446 0.006922384 -0.006864827 6 1 -0.000057654 -0.001694882 0.006393605 7 1 0.001362013 -0.002151795 0.000390291 8 1 0.003181885 -0.002667288 -0.000140028 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922384 RMS 0.002886462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005678003 RMS 0.002066322 Search for a local minimum. Step number 24 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 22 24 ITU= 0 0 0 1 0 0 0 -1 -1 1 1 -1 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00700 0.03106 0.06160 0.08304 0.08762 Eigenvalues --- 0.09242 0.10839 0.15452 0.16036 0.16218 Eigenvalues --- 0.18713 0.22280 0.25972 0.26193 0.27652 Eigenvalues --- 0.47710 0.48193 0.49445 RFO step: Lambda=-1.40725348D-03 EMin= 6.99937458D-03 Quartic linear search produced a step of -0.00974. Iteration 1 RMS(Cart)= 0.04244303 RMS(Int)= 0.00157860 Iteration 2 RMS(Cart)= 0.00141115 RMS(Int)= 0.00040938 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00040938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28246 0.00109 0.00002 0.01185 0.01186 2.29432 R2 2.27755 0.00307 -0.00002 0.01140 0.01138 2.28893 R3 2.29111 0.00027 -0.00002 -0.01116 -0.01118 2.27993 R4 3.17761 0.00126 -0.00013 0.01124 0.01111 3.18873 R5 1.95464 -0.00398 -0.00012 -0.00844 -0.00856 1.94609 R6 1.94468 -0.00059 -0.00008 -0.00131 -0.00138 1.94329 R7 1.93656 0.00324 -0.00001 0.00541 0.00540 1.94196 A1 2.01358 -0.00174 0.00008 -0.02994 -0.03096 1.98262 A2 1.97895 0.00051 0.00005 0.00861 0.00861 1.98756 A3 1.84636 -0.00023 -0.00007 -0.02361 -0.02411 1.82225 A4 1.94350 0.00155 0.00003 0.05610 0.05613 1.99963 A5 1.82502 0.00191 -0.00005 -0.02216 -0.02263 1.80239 A6 1.83718 -0.00208 -0.00008 0.00553 0.00542 1.84261 A7 1.96529 -0.00568 0.00003 -0.07295 -0.07324 1.89205 A8 1.92530 -0.00019 0.00000 -0.02329 -0.02379 1.90151 A9 1.91201 -0.00063 -0.00004 0.01589 0.01606 1.92807 A10 1.88421 0.00282 -0.00003 0.05135 0.05025 1.93446 A11 1.86599 0.00416 0.00000 0.04690 0.04730 1.91329 A12 1.90950 -0.00023 0.00004 -0.01494 -0.01486 1.89463 D1 -1.42233 0.00123 0.00000 0.08151 0.08079 -1.34154 D2 0.68387 0.00085 -0.00002 0.08130 0.08127 0.76514 D3 2.78684 0.00004 0.00001 0.05827 0.05806 2.84490 D4 0.71121 0.00008 0.00003 0.02467 0.02463 0.73584 D5 2.81741 -0.00031 0.00002 0.02446 0.02511 2.84252 D6 -1.36280 -0.00111 0.00004 0.00143 0.00190 -1.36090 D7 2.76100 0.00177 0.00001 0.08032 0.07991 2.84092 D8 -1.41598 0.00138 0.00000 0.08011 0.08039 -1.33558 D9 0.68699 0.00057 0.00002 0.05708 0.05719 0.74418 Item Value Threshold Converged? Maximum Force 0.005678 0.000450 NO RMS Force 0.002066 0.000300 NO Maximum Displacement 0.127281 0.001800 NO RMS Displacement 0.042675 0.001200 NO Predicted change in Energy=-7.605491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.420983 -0.252195 -0.155459 2 1 0 -2.651168 0.578868 0.699172 3 1 0 -3.415480 -0.793405 -0.585797 4 1 0 -1.521578 -1.005636 0.125636 5 7 0 -1.866370 0.643543 -1.473556 6 1 0 -2.676654 1.085179 -1.930655 7 1 0 -1.202894 1.354351 -1.138820 8 1 0 -1.381787 0.033892 -2.144039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.214103 0.000000 3 H 1.211249 2.029397 0.000000 4 H 1.206489 2.028687 2.034218 0.000000 5 N 1.687401 2.311026 2.291872 2.322948 0.000000 6 H 2.237243 2.678244 2.425610 3.151831 1.029826 7 H 2.243151 2.465174 3.132766 2.696283 1.028346 8 H 2.261907 3.161041 2.692294 2.500317 1.027639 6 7 8 6 H 0.000000 7 H 1.694527 0.000000 8 H 1.681493 1.669155 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.943794 -0.001723 -0.004317 2 1 0 -1.249815 -0.053493 1.169445 3 1 0 -1.220489 1.053130 -0.531431 4 1 0 -1.265155 -0.977891 -0.636331 5 7 0 0.743597 -0.000988 0.001372 6 1 0 1.067469 0.940059 0.266095 7 1 0 1.075557 -0.704677 0.673771 8 1 0 1.106230 -0.241595 -0.929567 --------------------------------------------------------------------- Rotational constants (GHZ): 72.1426483 17.2782094 17.2408335 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1471819018 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.72D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.824557 0.565768 0.003558 -0.000541 Ang= 68.91 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7657264355 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0112 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 5 -0.002526724 0.002472793 -0.001759389 2 1 -0.000553244 -0.001162814 -0.000297956 3 1 -0.000174255 -0.002359866 0.001929362 4 1 0.001243140 -0.001129117 0.000829118 5 7 0.002271328 0.000554769 0.000014691 6 1 0.003677240 0.001426260 0.001205569 7 1 -0.001934691 0.001213824 -0.001438722 8 1 -0.002002795 -0.001015848 -0.000482673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677240 RMS 0.001648358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004877667 RMS 0.001650434 Search for a local minimum. Step number 25 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 22 24 25 DE= -4.80D-04 DEPred=-7.61D-04 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 3.0000D-01 6.7725D-01 Trust test= 6.31D-01 RLast= 2.26D-01 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 1 0 0 0 -1 -1 1 1 -1 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00601 0.03982 0.07462 0.08434 0.08950 Eigenvalues --- 0.09388 0.12057 0.14905 0.15722 0.16278 Eigenvalues --- 0.17431 0.20194 0.25918 0.26215 0.27238 Eigenvalues --- 0.43920 0.47958 0.49108 RFO step: Lambda=-4.02666410D-04 EMin= 6.00793908D-03 Quartic linear search produced a step of -0.24097. Iteration 1 RMS(Cart)= 0.02260116 RMS(Int)= 0.00035272 Iteration 2 RMS(Cart)= 0.00033477 RMS(Int)= 0.00006610 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29432 -0.00090 -0.00286 0.00072 -0.00214 2.29219 R2 2.28893 0.00051 -0.00274 0.00485 0.00211 2.29104 R3 2.27993 0.00183 0.00269 0.00483 0.00752 2.28745 R4 3.18873 0.00237 -0.00268 0.00440 0.00172 3.19044 R5 1.94609 -0.00282 0.00206 -0.00270 -0.00064 1.94545 R6 1.94329 -0.00088 0.00033 0.00075 0.00108 1.94438 R7 1.94196 -0.00003 -0.00130 0.00249 0.00119 1.94315 A1 1.98262 -0.00164 0.00746 -0.00277 0.00469 1.98731 A2 1.98756 -0.00070 -0.00207 -0.00250 -0.00458 1.98298 A3 1.82225 0.00097 0.00581 -0.00035 0.00547 1.82772 A4 1.99963 -0.00207 -0.01352 -0.00095 -0.01440 1.98524 A5 1.80239 0.00488 0.00545 0.01926 0.02474 1.82713 A6 1.84261 -0.00027 -0.00131 -0.01089 -0.01216 1.83045 A7 1.89205 0.00224 0.01765 -0.00512 0.01262 1.90467 A8 1.90151 0.00191 0.00573 0.00485 0.01072 1.91222 A9 1.92807 -0.00156 -0.00387 -0.00925 -0.01313 1.91494 A10 1.93446 -0.00286 -0.01211 -0.00693 -0.01881 1.91565 A11 1.91329 -0.00054 -0.01140 0.01032 -0.00113 1.91217 A12 1.89463 0.00078 0.00358 0.00593 0.00954 1.90417 D1 -1.34154 0.00037 -0.01947 0.05192 0.03253 -1.30901 D2 0.76514 -0.00064 -0.01958 0.04334 0.02370 0.78884 D3 2.84490 0.00056 -0.01399 0.04804 0.03403 2.87893 D4 0.73584 0.00102 -0.00593 0.05687 0.05104 0.78688 D5 2.84252 0.00001 -0.00605 0.04829 0.04221 2.88473 D6 -1.36090 0.00121 -0.00046 0.05300 0.05254 -1.30837 D7 2.84092 0.00083 -0.01926 0.05995 0.04075 2.88166 D8 -1.33558 -0.00017 -0.01937 0.05136 0.03191 -1.30367 D9 0.74418 0.00103 -0.01378 0.05607 0.04225 0.78642 Item Value Threshold Converged? Maximum Force 0.004878 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.058862 0.001800 NO RMS Displacement 0.022565 0.001200 NO Predicted change in Energy=-2.597982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.428012 -0.249814 -0.158159 2 1 0 -2.669412 0.575733 0.697121 3 1 0 -3.410217 -0.824490 -0.576307 4 1 0 -1.514323 -0.990754 0.127174 5 7 0 -1.864519 0.646846 -1.473023 6 1 0 -2.660293 1.116327 -1.927087 7 1 0 -1.186845 1.348761 -1.146300 8 1 0 -1.403291 0.021988 -2.146936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.212973 0.000000 3 H 1.212365 2.032495 0.000000 4 H 1.210469 2.028041 2.029025 0.000000 5 N 1.688310 2.315693 2.314760 2.316248 0.000000 6 H 2.247087 2.679326 2.480678 3.158010 1.029486 7 H 2.252190 2.488730 3.160901 2.683712 1.028920 8 H 2.253700 3.162017 2.685359 2.491897 1.028268 6 7 8 6 H 0.000000 7 H 1.683657 0.000000 8 H 1.681061 1.675842 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.943641 -0.000179 -0.000617 2 1 0 -1.252369 -0.330404 1.124968 3 1 0 -1.251088 1.138958 -0.279314 4 1 0 -1.253838 -0.809414 -0.845692 5 7 0 0.744669 0.000136 0.000239 6 1 0 1.081627 0.830881 0.506367 7 1 0 1.089108 -0.852185 0.462392 8 1 0 1.092081 0.022103 -0.967313 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2215191 17.2058341 17.1976091 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1052850411 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.73D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992302 -0.123821 -0.001396 -0.001990 Ang= -14.23 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7660898548 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0114 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 5 -0.000029393 0.000793507 -0.000433080 2 1 -0.000764033 -0.000684533 -0.000296139 3 1 0.000382129 -0.000476713 0.000544189 4 1 0.000314157 -0.000178192 0.000776192 5 7 0.000274455 0.000734019 -0.000576741 6 1 0.002144876 0.000252213 0.000756642 7 1 -0.000920603 -0.000668277 -0.000631866 8 1 -0.001401588 0.000227975 -0.000139198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144876 RMS 0.000743666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001876098 RMS 0.000704504 Search for a local minimum. Step number 26 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 22 24 25 26 DE= -3.63D-04 DEPred=-2.60D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8410D-01 Trust test= 1.40D+00 RLast= 1.28D-01 DXMaxT set to 3.84D-01 ITU= 1 1 0 0 0 1 0 0 0 -1 -1 1 1 -1 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.03997 0.07260 0.08396 0.08935 Eigenvalues --- 0.09542 0.11701 0.15325 0.15962 0.16293 Eigenvalues --- 0.19232 0.19613 0.25969 0.26348 0.27514 Eigenvalues --- 0.41443 0.47953 0.50145 RFO step: Lambda=-3.37622674D-04 EMin= 2.84693209D-03 Quartic linear search produced a step of 0.73164. Iteration 1 RMS(Cart)= 0.05793603 RMS(Int)= 0.00189147 Iteration 2 RMS(Cart)= 0.00193404 RMS(Int)= 0.00006699 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00006697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29219 -0.00052 -0.00156 0.00048 -0.00109 2.29110 R2 2.29104 -0.00027 0.00154 0.00071 0.00225 2.29329 R3 2.28745 0.00053 0.00550 -0.00008 0.00542 2.29287 R4 3.19044 0.00078 0.00126 -0.00373 -0.00248 3.18797 R5 1.94545 -0.00188 -0.00047 -0.00035 -0.00082 1.94463 R6 1.94438 -0.00126 0.00079 0.00008 0.00087 1.94525 R7 1.94315 -0.00068 0.00087 -0.00021 0.00066 1.94381 A1 1.98731 -0.00076 0.00343 -0.00251 0.00069 1.98800 A2 1.98298 -0.00048 -0.00335 -0.00087 -0.00425 1.97873 A3 1.82772 0.00074 0.00400 -0.00308 0.00081 1.82853 A4 1.98524 -0.00061 -0.01053 0.01046 0.00001 1.98525 A5 1.82713 0.00091 0.01810 -0.00529 0.01275 1.83988 A6 1.83045 0.00064 -0.00890 -0.00040 -0.00927 1.82117 A7 1.90467 0.00109 0.00924 -0.00875 0.00048 1.90515 A8 1.91222 0.00021 0.00784 -0.00534 0.00250 1.91472 A9 1.91494 -0.00016 -0.00961 0.00198 -0.00760 1.90734 A10 1.91565 -0.00087 -0.01376 0.00136 -0.01243 1.90322 A11 1.91217 -0.00053 -0.00082 0.00569 0.00490 1.91706 A12 1.90417 0.00025 0.00698 0.00509 0.01210 1.91628 D1 -1.30901 0.00054 0.02380 0.10054 0.12427 -1.18475 D2 0.78884 0.00027 0.01734 0.09359 0.11089 0.89973 D3 2.87893 0.00062 0.02490 0.09776 0.12259 3.00153 D4 0.78688 0.00043 0.03734 0.09390 0.13132 0.91820 D5 2.88473 0.00016 0.03088 0.08695 0.11794 3.00267 D6 -1.30837 0.00051 0.03844 0.09112 0.12965 -1.17872 D7 2.88166 0.00045 0.02981 0.10312 0.13288 3.01454 D8 -1.30367 0.00018 0.02335 0.09617 0.11950 -1.18417 D9 0.78642 0.00053 0.03091 0.10034 0.13121 0.91763 Item Value Threshold Converged? Maximum Force 0.001876 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.121770 0.001800 NO RMS Displacement 0.057947 0.001200 NO Predicted change in Energy=-2.634360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.431613 -0.249338 -0.161878 2 1 0 -2.724010 0.578466 0.674275 3 1 0 -3.380329 -0.875678 -0.586566 4 1 0 -1.490513 -0.945123 0.158117 5 7 0 -1.862351 0.646471 -1.473151 6 1 0 -2.642429 1.177619 -1.883407 7 1 0 -1.137939 1.305104 -1.155260 8 1 0 -1.467729 0.007076 -2.175649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.212398 0.000000 3 H 1.213558 2.033472 0.000000 4 H 1.213336 2.027130 2.032432 0.000000 5 N 1.687000 2.314847 2.325344 2.309214 0.000000 6 H 2.245954 2.628189 2.538172 3.162398 1.029053 7 H 2.253151 2.528007 3.179235 2.629218 1.029381 8 H 2.247241 3.166511 2.638651 2.520647 1.028619 6 7 8 6 H 0.000000 7 H 1.676288 0.000000 8 H 1.683894 1.683696 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.942344 -0.000264 0.000455 2 1 0 -1.250236 -1.093356 0.425026 3 1 0 -1.265784 0.917773 0.725242 4 1 0 -1.243280 0.166448 -1.163087 5 7 0 0.744655 0.001399 0.000245 6 1 0 1.082488 -0.013342 0.972151 7 1 0 1.092513 -0.834801 -0.489029 8 1 0 1.083437 0.848806 -0.474292 --------------------------------------------------------------------- Rotational constants (GHZ): 72.1354125 17.2218600 17.2133312 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1062060169 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.73D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.886914 -0.461932 0.000287 -0.001471 Ang= -55.02 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7664293227 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0114 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 5 0.001632948 0.000027133 0.000471321 2 1 -0.000700386 -0.000416715 -0.000141638 3 1 0.000951942 0.000495473 -0.000038215 4 1 -0.000803929 -0.000046227 0.000534381 5 7 -0.001415734 0.001198669 0.000074149 6 1 0.001205078 -0.000761825 -0.000391739 7 1 -0.000242046 -0.001988733 -0.000588919 8 1 -0.000627873 0.001492224 0.000080660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988733 RMS 0.000872769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644827 RMS 0.000776000 Search for a local minimum. Step number 27 out of a maximum of 38 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 25 26 27 DE= -3.39D-04 DEPred=-2.63D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 6.4597D-01 1.1248D+00 Trust test= 1.29D+00 RLast= 3.75D-01 DXMaxT set to 6.46D-01 ITU= 1 1 1 0 0 0 1 0 0 0 -1 -1 1 1 -1 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00175 0.04002 0.07435 0.08379 0.08991 Eigenvalues --- 0.09851 0.11813 0.15528 0.16258 0.16306 Eigenvalues --- 0.18873 0.22267 0.26034 0.26375 0.29288 Eigenvalues --- 0.40382 0.47973 0.51477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-3.53659914D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59489 -0.59489 Iteration 1 RMS(Cart)= 0.04946956 RMS(Int)= 0.00135619 Iteration 2 RMS(Cart)= 0.00139122 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29110 -0.00021 -0.00065 -0.00048 -0.00113 2.28997 R2 2.29329 -0.00099 0.00134 -0.00206 -0.00072 2.29257 R3 2.29287 -0.00046 0.00322 -0.00176 0.00146 2.29433 R4 3.18797 0.00025 -0.00147 -0.00148 -0.00295 3.18502 R5 1.94463 -0.00115 -0.00049 -0.00037 -0.00086 1.94377 R6 1.94525 -0.00162 0.00052 -0.00145 -0.00093 1.94432 R7 1.94381 -0.00122 0.00039 -0.00134 -0.00095 1.94286 A1 1.98800 -0.00023 0.00041 -0.00004 0.00034 1.98834 A2 1.97873 -0.00043 -0.00253 0.00008 -0.00246 1.97626 A3 1.82853 0.00068 0.00048 0.00110 0.00156 1.83009 A4 1.98525 -0.00035 0.00001 -0.00231 -0.00229 1.98296 A5 1.83988 -0.00107 0.00759 -0.00543 0.00215 1.84203 A6 1.82117 0.00164 -0.00552 0.00721 0.00169 1.82287 A7 1.90515 0.00098 0.00029 0.00182 0.00211 1.90726 A8 1.91472 -0.00049 0.00149 -0.00210 -0.00061 1.91411 A9 1.90734 0.00103 -0.00452 0.00547 0.00095 1.90829 A10 1.90322 0.00022 -0.00739 0.00461 -0.00278 1.90044 A11 1.91706 -0.00110 0.00291 -0.00461 -0.00170 1.91537 A12 1.91628 -0.00063 0.00720 -0.00518 0.00203 1.91830 D1 -1.18475 0.00034 0.07392 0.03259 0.10651 -1.07824 D2 0.89973 0.00090 0.06597 0.03806 0.10402 1.00375 D3 3.00153 0.00046 0.07293 0.03380 0.10673 3.10825 D4 0.91820 -0.00011 0.07812 0.03052 0.10865 1.02685 D5 3.00267 0.00046 0.07016 0.03599 0.10617 3.10884 D6 -1.17872 0.00002 0.07713 0.03173 0.10887 -1.06985 D7 3.01454 -0.00022 0.07905 0.02880 0.10783 3.12238 D8 -1.18417 0.00034 0.07109 0.03426 0.10535 -1.07882 D9 0.91763 -0.00009 0.07805 0.03001 0.10805 1.02568 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.107209 0.001800 NO RMS Displacement 0.049446 0.001200 NO Predicted change in Energy=-1.148365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.431616 -0.248592 -0.163078 2 1 0 -2.770156 0.579129 0.654683 3 1 0 -3.347985 -0.914407 -0.597538 4 1 0 -1.476012 -0.908582 0.190890 5 7 0 -1.862555 0.645950 -1.473293 6 1 0 -2.626457 1.224729 -1.846765 7 1 0 -1.097670 1.261769 -1.166157 8 1 0 -1.524462 0.004600 -2.202258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211802 0.000000 3 H 1.213177 2.032878 0.000000 4 H 1.214109 2.025636 2.031241 0.000000 5 N 1.685438 2.314409 2.325546 2.309868 0.000000 6 H 2.245760 2.587410 2.580130 3.166477 1.028597 7 H 2.250948 2.564891 3.181664 2.587498 1.028890 8 H 2.246173 3.169219 2.597102 2.561915 1.028117 6 7 8 6 H 0.000000 7 H 1.673854 0.000000 8 H 1.682106 1.684081 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.941233 -0.000211 0.001101 2 1 0 -1.250400 -1.060489 0.499789 3 1 0 -1.266865 0.966131 0.658327 4 1 0 -1.244981 0.084252 -1.171359 5 7 0 0.744203 0.001651 -0.000115 6 1 0 1.084553 -0.049381 0.969200 7 1 0 1.091070 -0.816678 -0.518415 8 1 0 1.083366 0.865662 -0.442245 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2255270 17.2414992 17.2266988 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1238407363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.72D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.013371 -0.000196 0.000000 Ang= 1.53 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7665680013 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0114 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 5 0.001964747 -0.000484651 0.000843777 2 1 -0.000570457 -0.000112367 -0.000030048 3 1 0.000617250 0.000749444 -0.000186208 4 1 -0.000962526 -0.000007388 0.000086261 5 7 -0.001649897 0.001299898 0.000327050 6 1 0.000483130 -0.000922604 -0.000656665 7 1 0.000014508 -0.001729625 -0.000452338 8 1 0.000103245 0.001207292 0.000068172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964747 RMS 0.000860263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332456 RMS 0.000651426 Search for a local minimum. Step number 28 out of a maximum of 38 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 27 28 DE= -1.39D-04 DEPred=-1.15D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 1.0864D+00 9.6255D-01 Trust test= 1.21D+00 RLast= 3.21D-01 DXMaxT set to 9.63D-01 ITU= 1 1 1 1 0 0 0 1 0 0 0 -1 -1 1 1 -1 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.04004 0.07510 0.08373 0.08969 Eigenvalues --- 0.09670 0.11811 0.15479 0.16029 0.16294 Eigenvalues --- 0.18401 0.21860 0.26051 0.26268 0.28454 Eigenvalues --- 0.38313 0.47981 0.49492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-2.38978815D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09907 -1.96363 0.86456 Iteration 1 RMS(Cart)= 0.00705544 RMS(Int)= 0.00003401 Iteration 2 RMS(Cart)= 0.00003289 RMS(Int)= 0.00001350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28997 0.00006 -0.00030 0.00026 -0.00004 2.28994 R2 2.29257 -0.00081 -0.00274 -0.00004 -0.00278 2.28979 R3 2.29433 -0.00073 -0.00308 -0.00068 -0.00375 2.29058 R4 3.18502 0.00012 -0.00110 0.00313 0.00202 3.18704 R5 1.94377 -0.00064 -0.00024 -0.00161 -0.00185 1.94192 R6 1.94432 -0.00116 -0.00177 -0.00078 -0.00255 1.94177 R7 1.94286 -0.00077 -0.00161 0.00035 -0.00126 1.94160 A1 1.98834 -0.00007 -0.00023 -0.00376 -0.00394 1.98440 A2 1.97626 -0.00014 0.00097 0.00214 0.00308 1.97935 A3 1.83009 0.00042 0.00102 0.00016 0.00118 1.83126 A4 1.98296 -0.00008 -0.00253 0.00149 -0.00104 1.98192 A5 1.84203 -0.00133 -0.00866 0.00010 -0.00855 1.83348 A6 1.82287 0.00128 0.00988 -0.00006 0.00980 1.83267 A7 1.90726 0.00063 0.00190 0.00197 0.00386 1.91112 A8 1.91411 -0.00049 -0.00284 0.00025 -0.00259 1.91152 A9 1.90829 0.00099 0.00762 -0.00068 0.00693 1.91522 A10 1.90044 0.00050 0.00769 -0.00042 0.00727 1.90770 A11 1.91537 -0.00088 -0.00610 -0.00061 -0.00673 1.90864 A12 1.91830 -0.00075 -0.00824 -0.00049 -0.00873 1.90958 D1 -1.07824 0.00016 0.00963 0.00135 0.01100 -1.06724 D2 1.00375 0.00085 0.01846 0.00218 0.02066 1.02441 D3 3.10825 0.00025 0.01131 0.00131 0.01263 3.12088 D4 1.02685 -0.00035 0.00589 -0.00281 0.00306 1.02991 D5 3.10884 0.00035 0.01472 -0.00198 0.01273 3.12156 D6 -1.06985 -0.00026 0.00757 -0.00286 0.00469 -1.06515 D7 3.12238 -0.00045 0.00364 -0.00111 0.00253 3.12491 D8 -1.07882 0.00025 0.01247 -0.00027 0.01219 -1.06663 D9 1.02568 -0.00036 0.00532 -0.00115 0.00416 1.02984 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.017010 0.001800 NO RMS Displacement 0.007054 0.001200 NO Predicted change in Energy=-1.614291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.427963 -0.248705 -0.160088 2 1 0 -2.775760 0.577968 0.654812 3 1 0 -3.340930 -0.912740 -0.600293 4 1 0 -1.477842 -0.909709 0.199891 5 7 0 -1.864500 0.646526 -1.473626 6 1 0 -2.627094 1.225744 -1.846398 7 1 0 -1.093747 1.254291 -1.169658 8 1 0 -1.529077 0.011222 -2.208156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211782 0.000000 3 H 1.211706 2.029019 0.000000 4 H 1.212122 2.026012 2.027659 0.000000 5 N 1.686509 2.316322 2.318161 2.317764 0.000000 6 H 2.248843 2.588005 2.575937 3.173049 1.027620 7 H 2.249080 2.572018 3.173331 2.589612 1.027538 8 H 2.251697 3.173643 2.592632 2.578649 1.027451 6 7 8 6 H 0.000000 7 H 1.676290 0.000000 8 H 1.676775 1.677263 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.942104 0.000458 0.000314 2 1 0 -1.254024 -0.892079 0.758271 3 1 0 -1.256446 1.103462 0.391214 4 1 0 -1.256372 -0.213352 -1.150669 5 7 0 0.744405 0.000208 -0.000315 6 1 0 1.087798 0.192963 0.948859 7 1 0 1.087532 -0.919000 -0.305527 8 1 0 1.091195 0.724262 -0.641514 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4375031 17.2131236 17.2083853 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1295171445 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.72D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991875 0.127208 -0.000842 0.001236 Ang= 14.62 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7666124255 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0113 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 5 0.000472083 0.000016257 -0.000077286 2 1 -0.000228832 0.000046635 -0.000060054 3 1 -0.000034760 0.000040501 -0.000036155 4 1 -0.000019050 0.000039505 -0.000117720 5 7 -0.000368800 0.000052166 0.000405948 6 1 -0.000014027 0.000022569 -0.000045624 7 1 0.000166997 -0.000091604 -0.000044637 8 1 0.000026389 -0.000126029 -0.000024472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472083 RMS 0.000166952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365954 RMS 0.000104670 Search for a local minimum. Step number 29 out of a maximum of 38 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 27 28 29 DE= -4.44D-05 DEPred=-1.61D-05 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.6188D+00 1.1815D-01 Trust test= 2.75D+00 RLast= 3.94D-02 DXMaxT set to 9.63D-01 ITU= 1 1 1 1 1 0 0 0 1 0 0 0 -1 -1 1 1 -1 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.04000 0.06469 0.08045 0.08495 Eigenvalues --- 0.09052 0.11788 0.14757 0.16065 0.16286 Eigenvalues --- 0.18720 0.19756 0.25727 0.26345 0.26911 Eigenvalues --- 0.38267 0.47893 0.49018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-1.07147558D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78729 0.64737 -0.67795 0.24329 Iteration 1 RMS(Cart)= 0.00708602 RMS(Int)= 0.00002846 Iteration 2 RMS(Cart)= 0.00002867 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28994 0.00006 -0.00022 0.00043 0.00022 2.29015 R2 2.28979 0.00002 -0.00027 0.00026 -0.00001 2.28979 R3 2.29058 -0.00007 0.00012 -0.00039 -0.00027 2.29030 R4 3.18704 -0.00037 -0.00111 -0.00131 -0.00242 3.18462 R5 1.94192 0.00004 0.00022 -0.00030 -0.00009 1.94184 R6 1.94177 0.00006 -0.00007 0.00007 -0.00001 1.94176 R7 1.94160 0.00010 -0.00030 0.00048 0.00017 1.94178 A1 1.98440 -0.00006 0.00082 -0.00177 -0.00094 1.98346 A2 1.97935 0.00015 -0.00069 0.00160 0.00090 1.98024 A3 1.83126 0.00001 0.00023 0.00007 0.00030 1.83156 A4 1.98192 0.00007 -0.00078 0.00078 0.00001 1.98193 A5 1.83348 -0.00010 -0.00035 -0.00011 -0.00045 1.83303 A6 1.83267 -0.00011 0.00091 -0.00070 0.00020 1.83287 A7 1.91112 0.00009 -0.00002 0.00092 0.00090 1.91202 A8 1.91152 0.00004 -0.00032 0.00040 0.00007 1.91160 A9 1.91522 -0.00015 0.00079 -0.00131 -0.00052 1.91470 A10 1.90770 0.00002 0.00027 0.00037 0.00064 1.90835 A11 1.90864 0.00002 -0.00050 0.00025 -0.00025 1.90839 A12 1.90958 -0.00002 -0.00021 -0.00064 -0.00084 1.90873 D1 -1.06724 0.00007 0.01372 0.00184 0.01558 -1.05166 D2 1.02441 0.00018 0.01384 0.00311 0.01696 1.04137 D3 3.12088 0.00008 0.01388 0.00177 0.01565 3.13653 D4 1.02991 -0.00004 0.01463 -0.00018 0.01444 1.04435 D5 3.12156 0.00007 0.01475 0.00108 0.01582 3.13739 D6 -1.06515 -0.00002 0.01478 -0.00026 0.01451 -1.05064 D7 3.12491 -0.00006 0.01401 0.00033 0.01433 3.13923 D8 -1.06663 0.00005 0.01412 0.00159 0.01571 -1.05092 D9 1.02984 -0.00004 0.01416 0.00025 0.01440 1.04424 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.015688 0.001800 NO RMS Displacement 0.007086 0.001200 NO Predicted change in Energy=-3.990128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.427428 -0.248332 -0.160360 2 1 0 -2.782835 0.577997 0.651772 3 1 0 -3.335874 -0.917337 -0.602379 4 1 0 -1.475459 -0.904213 0.203597 5 7 0 -1.864971 0.646445 -1.472998 6 1 0 -2.624997 1.231976 -1.840999 7 1 0 -1.087971 1.247374 -1.171360 8 1 0 -1.537379 0.010686 -2.210791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211896 0.000000 3 H 1.211702 2.028489 0.000000 4 H 1.211977 2.026583 2.027539 0.000000 5 N 1.685230 2.315558 2.316667 2.316728 0.000000 6 H 2.248309 2.581959 2.580518 3.172556 1.027575 7 H 2.247977 2.577682 3.172188 2.582630 1.027535 8 H 2.250232 3.172896 2.585111 2.582662 1.027543 6 7 8 6 H 0.000000 7 H 1.676633 0.000000 8 H 1.676666 1.676836 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.941416 0.000368 0.000165 2 1 0 -1.253845 -0.850077 0.805041 3 1 0 -1.255292 1.122573 0.332369 4 1 0 -1.255687 -0.273643 -1.137833 5 7 0 0.743814 0.000103 -0.000167 6 1 0 1.087900 0.228975 0.940648 7 1 0 1.087061 -0.929714 -0.271185 8 1 0 1.090243 0.699322 -0.668693 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4409045 17.2325636 17.2297238 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1423104213 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.72D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 0.023436 -0.000032 0.000037 Ang= 2.69 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7666175698 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0113 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 5 0.000212360 -0.000000886 0.000042734 2 1 -0.000127073 -0.000000159 -0.000031438 3 1 -0.000071205 0.000001461 -0.000004604 4 1 0.000008393 -0.000008694 -0.000075686 5 7 -0.000095946 0.000013344 0.000134963 6 1 -0.000035693 0.000053348 -0.000037097 7 1 0.000093408 0.000043049 -0.000027458 8 1 0.000015757 -0.000101463 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212360 RMS 0.000073598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130243 RMS 0.000054720 Search for a local minimum. Step number 30 out of a maximum of 38 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 27 28 29 30 DE= -5.14D-06 DEPred=-3.99D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 1.6188D+00 1.3796D-01 Trust test= 1.29D+00 RLast= 4.60D-02 DXMaxT set to 9.63D-01 ITU= 1 1 1 1 1 1 0 0 0 1 0 0 0 -1 -1 1 1 -1 0 1 ITU= 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00179 0.03999 0.05987 0.07951 0.08592 Eigenvalues --- 0.09058 0.11666 0.14778 0.15998 0.16298 Eigenvalues --- 0.18690 0.20358 0.25740 0.26326 0.27026 Eigenvalues --- 0.38193 0.47908 0.49018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.16087480D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65167 -0.54786 -0.29355 0.32015 -0.13041 Iteration 1 RMS(Cart)= 0.00332040 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29015 0.00002 0.00021 -0.00011 0.00010 2.29025 R2 2.28979 0.00005 0.00014 0.00011 0.00025 2.29003 R3 2.29030 -0.00001 -0.00014 0.00007 -0.00007 2.29023 R4 3.18462 -0.00006 -0.00113 0.00031 -0.00082 3.18381 R5 1.94184 0.00007 -0.00019 0.00044 0.00025 1.94209 R6 1.94176 0.00009 0.00002 0.00025 0.00027 1.94203 R7 1.94178 0.00007 0.00025 -0.00005 0.00020 1.94197 A1 1.98346 -0.00007 -0.00100 -0.00017 -0.00117 1.98229 A2 1.98024 0.00008 0.00082 0.00030 0.00113 1.98137 A3 1.83156 0.00004 0.00013 0.00045 0.00058 1.83214 A4 1.98193 0.00002 0.00033 -0.00023 0.00010 1.98203 A5 1.83303 -0.00001 0.00007 -0.00031 -0.00024 1.83279 A6 1.83287 -0.00008 -0.00038 -0.00002 -0.00040 1.83247 A7 1.91202 0.00005 0.00065 0.00025 0.00090 1.91292 A8 1.91160 0.00008 0.00022 0.00044 0.00066 1.91225 A9 1.91470 -0.00013 -0.00079 -0.00049 -0.00128 1.91342 A10 1.90835 -0.00003 0.00008 -0.00006 0.00002 1.90836 A11 1.90839 0.00003 0.00010 -0.00006 0.00005 1.90844 A12 1.90873 0.00000 -0.00026 -0.00008 -0.00035 1.90839 D1 -1.05166 0.00003 0.00729 0.00017 0.00745 -1.04421 D2 1.04137 0.00008 0.00792 0.00051 0.00843 1.04980 D3 3.13653 0.00005 0.00725 0.00038 0.00762 -3.13903 D4 1.04435 -0.00003 0.00624 0.00004 0.00628 1.05064 D5 3.13739 0.00002 0.00687 0.00039 0.00726 -3.13854 D6 -1.05064 -0.00001 0.00620 0.00026 0.00645 -1.04419 D7 3.13923 -0.00004 0.00647 -0.00037 0.00610 -3.13785 D8 -1.05092 0.00000 0.00710 -0.00003 0.00707 -1.04384 D9 1.04424 -0.00003 0.00643 -0.00016 0.00627 1.05051 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.007493 0.001800 NO RMS Displacement 0.003320 0.001200 NO Predicted change in Energy=-3.826021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.427130 -0.248144 -0.160310 2 1 0 -2.786693 0.577552 0.650714 3 1 0 -3.333701 -0.919338 -0.603220 4 1 0 -1.474036 -0.901697 0.204761 5 7 0 -1.865137 0.646612 -1.472606 6 1 0 -2.623837 1.235174 -1.838878 7 1 0 -1.085035 1.244591 -1.172624 8 1 0 -1.541344 0.009848 -2.211355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211949 0.000000 3 H 1.211834 2.027868 0.000000 4 H 1.211939 2.027343 2.027683 0.000000 5 N 1.684799 2.315713 2.316185 2.315984 0.000000 6 H 2.248670 2.580127 2.583153 3.172494 1.027709 7 H 2.248167 2.581694 3.172272 2.579741 1.027680 8 H 2.248991 3.172479 2.581091 2.583227 1.027648 6 7 8 6 H 0.000000 7 H 1.676870 0.000000 8 H 1.676888 1.676834 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.941201 0.000146 0.000030 2 1 0 -1.254347 -0.740538 0.906754 3 1 0 -1.255006 1.155521 0.187583 4 1 0 -1.254785 -0.415501 -1.094364 5 7 0 0.743598 0.000057 -0.000033 6 1 0 1.088434 0.340404 0.906299 7 1 0 1.087672 -0.955321 -0.158121 8 1 0 1.088852 0.614307 -0.748068 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4315207 17.2378306 17.2371521 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1446346959 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.72D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998068 0.062129 0.000001 -0.000046 Ang= 7.12 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7666165646 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0113 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 5 0.000045534 -0.000006822 0.000080206 2 1 -0.000026066 -0.000016313 -0.000012064 3 1 -0.000024342 0.000007460 -0.000011943 4 1 -0.000017026 -0.000022007 -0.000023376 5 7 0.000000746 0.000090865 -0.000028997 6 1 0.000033395 -0.000040521 0.000009648 7 1 -0.000013242 0.000006804 -0.000023536 8 1 0.000001000 -0.000019466 0.000010062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090865 RMS 0.000032249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052883 RMS 0.000021978 Search for a local minimum. Step number 31 out of a maximum of 38 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 27 28 29 30 31 DE= 1.01D-06 DEPred=-3.83D-07 R=-2.63D+00 Trust test=-2.63D+00 RLast= 2.13D-02 DXMaxT set to 4.81D-01 ITU= -1 1 1 1 1 1 1 0 0 0 1 0 0 0 -1 -1 1 1 -1 0 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.03997 0.04916 0.07764 0.08809 Eigenvalues --- 0.09083 0.11335 0.14222 0.15184 0.16289 Eigenvalues --- 0.18715 0.20742 0.25734 0.26171 0.26947 Eigenvalues --- 0.38401 0.47901 0.48687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.94613667D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30874 -0.50606 0.21896 -0.04358 0.02195 Iteration 1 RMS(Cart)= 0.00143788 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29025 -0.00001 0.00001 -0.00006 -0.00005 2.29020 R2 2.29003 0.00002 0.00003 0.00004 0.00007 2.29011 R3 2.29023 -0.00001 -0.00008 -0.00002 -0.00010 2.29013 R4 3.18381 0.00005 0.00033 0.00011 0.00044 3.18425 R5 1.94209 -0.00005 0.00007 -0.00024 -0.00017 1.94192 R6 1.94203 -0.00001 0.00005 -0.00011 -0.00005 1.94198 R7 1.94197 0.00001 0.00002 0.00000 0.00002 1.94199 A1 1.98229 -0.00002 -0.00027 0.00000 -0.00027 1.98202 A2 1.98137 0.00002 0.00029 0.00019 0.00048 1.98185 A3 1.83214 0.00002 0.00011 0.00007 0.00018 1.83232 A4 1.98203 0.00000 0.00006 -0.00006 -0.00001 1.98202 A5 1.83279 -0.00003 -0.00022 -0.00021 -0.00042 1.83236 A6 1.83247 0.00001 0.00001 -0.00001 0.00000 1.83246 A7 1.91292 0.00000 0.00014 -0.00012 0.00002 1.91294 A8 1.91225 0.00004 0.00015 0.00027 0.00041 1.91267 A9 1.91342 -0.00004 -0.00016 -0.00032 -0.00048 1.91294 A10 1.90836 -0.00001 0.00010 0.00000 0.00009 1.90846 A11 1.90844 0.00001 -0.00004 0.00006 0.00002 1.90845 A12 1.90839 0.00000 -0.00017 0.00011 -0.00006 1.90833 D1 -1.04421 0.00000 -0.00287 -0.00003 -0.00290 -1.04711 D2 1.04980 0.00001 -0.00258 0.00006 -0.00252 1.04729 D3 -3.13903 0.00002 -0.00280 0.00017 -0.00264 3.14152 D4 1.05064 -0.00002 -0.00323 -0.00010 -0.00332 1.04731 D5 -3.13854 -0.00001 -0.00294 -0.00001 -0.00294 -3.14148 D6 -1.04419 0.00000 -0.00316 0.00010 -0.00306 -1.04725 D7 -3.13785 -0.00003 -0.00326 -0.00027 -0.00353 -3.14139 D8 -1.04384 -0.00002 -0.00297 -0.00018 -0.00315 -1.04699 D9 1.05051 -0.00001 -0.00319 -0.00008 -0.00327 1.04724 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002832 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-7.964411D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.427035 -0.248139 -0.160081 2 1 0 -2.785691 0.577359 0.651506 3 1 0 -3.334545 -0.918068 -0.603088 4 1 0 -1.474405 -0.902929 0.203810 5 7 0 -1.865084 0.646786 -1.472580 6 1 0 -2.624285 1.233835 -1.839991 7 1 0 -1.086004 1.246090 -1.172686 8 1 0 -1.539864 0.009663 -2.210406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211922 0.000000 3 H 1.211872 2.027695 0.000000 4 H 1.211886 2.027598 2.027667 0.000000 5 N 1.685032 2.316048 2.316052 2.316145 0.000000 6 H 2.248834 2.581583 2.581682 3.172555 1.027620 7 H 2.248656 2.581437 3.172374 2.581449 1.027651 8 H 2.248860 3.172524 2.581673 2.581772 1.027659 6 7 8 6 H 0.000000 7 H 1.676829 0.000000 8 H 1.676834 1.676784 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.941343 0.000036 -0.000010 2 1 0 -1.254704 -0.519631 1.049040 3 1 0 -1.254710 1.168319 -0.074514 4 1 0 -1.254847 -0.648699 -0.974446 5 7 0 0.743689 0.000010 0.000005 6 1 0 1.088466 0.536313 0.805927 7 1 0 1.088193 -0.966220 0.061516 8 1 0 1.088490 0.429670 -0.867512 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4322843 17.2342879 17.2341912 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1430032936 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 30 RedAO= T EigKep= 1.72D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\hmr17_bh3nh3_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993627 0.112715 -0.000001 -0.000004 Ang= 12.94 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.7666184500 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0113 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 5 -0.000036025 0.000015966 0.000015087 2 1 0.000003640 -0.000006825 -0.000008833 3 1 -0.000001271 -0.000006405 -0.000002714 4 1 0.000012081 -0.000008262 -0.000005026 5 7 0.000070114 -0.000008547 -0.000010157 6 1 -0.000023249 0.000016375 -0.000003446 7 1 -0.000006972 0.000004472 0.000006795 8 1 -0.000018318 -0.000006773 0.000008294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070114 RMS 0.000019023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028803 RMS 0.000009665 Search for a local minimum. Step number 32 out of a maximum of 38 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 27 28 29 30 31 32 DE= -1.89D-06 DEPred=-7.96D-08 R= 2.37D+01 TightC=F SS= 1.41D+00 RLast= 9.22D-03 DXNew= 8.0940D-01 2.7666D-02 Trust test= 2.37D+01 RLast= 9.22D-03 DXMaxT set to 4.81D-01 ITU= 1 -1 1 1 1 1 1 1 0 0 0 1 0 0 0 -1 -1 1 1 -1 ITU= 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00198 0.03879 0.04518 0.07363 0.08247 Eigenvalues --- 0.08970 0.11216 0.13018 0.15250 0.16303 Eigenvalues --- 0.18769 0.20731 0.25790 0.26205 0.26797 Eigenvalues --- 0.38866 0.47999 0.48837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.31998772D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92888 0.16370 -0.13622 0.03925 0.00439 Iteration 1 RMS(Cart)= 0.00016976 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29020 -0.00001 0.00000 -0.00006 -0.00005 2.29015 R2 2.29011 0.00000 0.00003 -0.00001 0.00002 2.29012 R3 2.29013 0.00001 0.00003 0.00002 0.00005 2.29018 R4 3.18425 0.00001 -0.00001 0.00016 0.00015 3.18440 R5 1.94192 0.00003 0.00005 0.00000 0.00005 1.94197 R6 1.94198 0.00000 0.00004 -0.00005 -0.00001 1.94197 R7 1.94199 -0.00001 0.00001 -0.00003 -0.00002 1.94198 A1 1.98202 0.00000 -0.00003 0.00010 0.00007 1.98208 A2 1.98185 0.00001 0.00002 0.00007 0.00009 1.98195 A3 1.83232 0.00000 0.00002 0.00001 0.00003 1.83235 A4 1.98202 0.00000 0.00001 -0.00005 -0.00004 1.98198 A5 1.83236 0.00001 0.00007 -0.00009 -0.00003 1.83234 A6 1.83246 -0.00002 -0.00009 -0.00007 -0.00016 1.83231 A7 1.91294 -0.00001 0.00003 -0.00007 -0.00004 1.91290 A8 1.91267 0.00000 0.00004 0.00002 0.00006 1.91273 A9 1.91294 -0.00002 -0.00009 -0.00011 -0.00020 1.91274 A10 1.90846 0.00000 -0.00007 0.00007 0.00000 1.90846 A11 1.90845 0.00001 0.00004 0.00000 0.00004 1.90849 A12 1.90833 0.00002 0.00005 0.00010 0.00014 1.90847 D1 -1.04711 0.00000 0.00017 0.00009 0.00026 -1.04684 D2 1.04729 -0.00001 0.00013 0.00015 0.00028 1.04756 D3 3.14152 0.00000 0.00016 0.00021 0.00037 -3.14130 D4 1.04731 0.00000 0.00017 0.00017 0.00034 1.04765 D5 -3.14148 0.00000 0.00013 0.00022 0.00036 -3.14112 D6 -1.04725 0.00001 0.00016 0.00028 0.00044 -1.04680 D7 -3.14139 0.00000 0.00018 0.00004 0.00021 -3.14117 D8 -1.04699 0.00000 0.00014 0.00009 0.00023 -1.04676 D9 1.04724 0.00001 0.00017 0.00015 0.00032 1.04756 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-9.776423D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2119 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2119 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2119 -DE/DX = 0.0 ! ! R4 R(1,5) 1.685 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0276 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0277 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0277 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.5612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 113.5518 -DE/DX = 0.0 ! ! A3 A(2,1,5) 104.9841 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.5613 -DE/DX = 0.0 ! ! A5 A(3,1,5) 104.9868 -DE/DX = 0.0 ! ! A6 A(4,1,5) 104.9924 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.6035 -DE/DX = 0.0 ! ! A8 A(1,5,7) 109.5877 -DE/DX = 0.0 ! ! A9 A(1,5,8) 109.6034 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.3464 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.3464 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.339 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.9948 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 60.005 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -180.0043 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.0066 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -179.9936 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -60.0029 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.9881 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.9883 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 60.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.427035 -0.248139 -0.160081 2 1 0 -2.785691 0.577359 0.651506 3 1 0 -3.334545 -0.918068 -0.603088 4 1 0 -1.474405 -0.902929 0.203810 5 7 0 -1.865084 0.646786 -1.472580 6 1 0 -2.624285 1.233835 -1.839991 7 1 0 -1.086004 1.246090 -1.172686 8 1 0 -1.539864 0.009663 -2.210406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211922 0.000000 3 H 1.211872 2.027695 0.000000 4 H 1.211886 2.027598 2.027667 0.000000 5 N 1.685032 2.316048 2.316052 2.316145 0.000000 6 H 2.248834 2.581583 2.581682 3.172555 1.027620 7 H 2.248656 2.581437 3.172374 2.581449 1.027651 8 H 2.248860 3.172524 2.581673 2.581772 1.027659 6 7 8 6 H 0.000000 7 H 1.676829 0.000000 8 H 1.676834 1.676784 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 5 0 -0.941343 0.000036 -0.000010 2 1 0 -1.254704 -0.519631 1.049040 3 1 0 -1.254710 1.168319 -0.074514 4 1 0 -1.254847 -0.648699 -0.974446 5 7 0 0.743689 0.000010 0.000005 6 1 0 1.088466 0.536313 0.805927 7 1 0 1.088193 -0.966220 0.061516 8 1 0 1.088490 0.429670 -0.867512 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4322843 17.2342879 17.2341912 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33643 -6.62751 -0.94743 -0.55199 -0.55196 Alpha occ. eigenvalues -- -0.49996 -0.34467 -0.26567 -0.26565 Alpha virt. eigenvalues -- 0.04582 0.12403 0.12405 0.18620 0.23807 Alpha virt. eigenvalues -- 0.23810 0.31690 0.48410 0.48411 0.52801 Alpha virt. eigenvalues -- 0.83460 0.91386 0.91392 0.94506 1.12216 Alpha virt. eigenvalues -- 1.12218 1.21407 1.24850 1.24852 1.28690 Alpha virt. eigenvalues -- 2.40481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.903367 0.417594 0.417604 0.417605 0.162070 -0.025021 2 H 0.417594 0.674857 -0.021566 -0.021581 -0.022123 -0.001832 3 H 0.417604 -0.021566 0.674825 -0.021566 -0.022125 -0.001831 4 H 0.417605 -0.021581 -0.021566 0.674816 -0.022116 0.002245 5 N 0.162070 -0.022123 -0.022125 -0.022116 6.681870 0.310257 6 H -0.025021 -0.001832 -0.001831 0.002245 0.310257 0.418511 7 H -0.025038 -0.001832 0.002246 -0.001832 0.310247 -0.022623 8 H -0.025021 0.002246 -0.001832 -0.001831 0.310246 -0.022627 7 8 1 B -0.025038 -0.025021 2 H -0.001832 0.002246 3 H 0.002246 -0.001832 4 H -0.001832 -0.001831 5 N 0.310247 0.310246 6 H -0.022623 -0.022627 7 H 0.418544 -0.022629 8 H -0.022629 0.418546 Mulliken charges: 1 1 B -0.243160 2 H -0.025762 3 H -0.025755 4 H -0.025739 5 N -0.708325 6 H 0.342921 7 H 0.342918 8 H 0.342902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.320416 5 N 0.320416 Electronic spatial extent (au): = 119.4620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8434 Y= -0.0004 Z= -0.0002 Tot= 5.8434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3156 YY= -15.7395 ZZ= -15.7395 XY= 0.0002 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3840 YY= 0.1920 ZZ= 0.1920 XY= 0.0002 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7783 YYY= -1.4877 ZZZ= -0.2879 XYY= 8.4947 XXY= 0.0006 XXZ= -0.0004 XZZ= 8.4954 YZZ= 1.4865 YYZ= 0.2872 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6992 YYYY= -34.3959 ZZZZ= -34.3955 XXXY= 0.0016 XXXZ= 0.0001 YYYX= -0.9222 YYYZ= 0.0003 ZZZX= -0.1778 ZZZY= 0.0003 XXYY= -23.8324 XXZZ= -23.8311 YYZZ= -11.4655 XXYZ= 0.0004 YYXZ= 0.1783 ZZXY= 0.9224 N-N= 4.014300329357D+01 E-N=-2.712220219630D+02 KE= 8.184256458739D+01 1|1| IMPERIAL COLLEGE-SKCH-135-012|FOpt|RB3LYP|3-21G|B1H6N1|HMR17|09-M ay-2019|0||# opt b3lyp/3-21g geom=connectivity||bh3nh3 pre opt||0,1|B, -2.4270347644,-0.2481390272,-0.1600807012|H,-2.785690904,0.5773588117, 0.6515059573|H,-3.3345448352,-0.9180676937,-0.6030884619|H,-1.47440542 6,-0.9029288033,0.2038095822|N,-1.8650844148,0.6467861956,-1.472579742 4|H,-2.6242850767,1.2338347877,-1.8399911038|H,-1.0860038389,1.2460896 467,-1.1726863002|H,-1.5398640402,0.0096629025,-2.2104063799||Version= EM64W-G09RevD.01|State=1-A|HF=-82.7666184|RMSD=4.210e-009|RMSF=1.902e- 005|Dipole=0.7668469,1.2209538,-1.790674|Quadrupole=0.0951652,0.02187, -0.1170352,-0.0759702,0.111349,0.1770658|PG=C01 [X(B1H6N1)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 17:14:49 2019.