Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1296. 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 28-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Ammonia Borane\qlobh3nh3optimisati onSCF.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- nh3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00002 0. H -1.10583 -0.12179 -0.39331 H 0.65839 -0.89675 -0.39336 H 0.00002 0. 1.18 N 0.59908 1.36388 -0.52666 H 0.04112 2.12385 -0.1933 H 1.53623 1.46711 -0.19334 H 0.59906 1.3639 -1.52666 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) 1.58 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,5,7) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,5,7) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 180.0 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 0.000000 0.000016 0.000000 2 1 0 -1.105834 -0.121787 -0.393314 3 1 0 0.658395 -0.896747 -0.393360 4 1 0 0.000023 -0.000002 1.180000 5 7 0 0.599082 1.363883 -0.526658 6 1 0 0.041121 2.123851 -0.193302 7 1 0 1.536230 1.467105 -0.193341 8 1 0 0.599063 1.363898 -1.526658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 1.926932 0.000000 4 H 1.180000 1.926932 1.926932 0.000000 5 N 1.580000 2.265333 2.265333 2.265333 0.000000 6 H 2.133010 2.529506 3.089509 2.529506 1.000000 7 H 2.133010 3.089509 2.529506 2.529506 1.000000 8 H 2.133010 2.529506 2.529506 3.089509 1.000000 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 1.632993 1.632993 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.867778 2 1 0 0.963466 0.556257 -1.261111 3 1 0 0.000000 -1.112515 -1.261111 4 1 0 -0.963466 0.556257 -1.261111 5 7 0 0.000000 0.000000 0.712222 6 1 0 0.000000 0.942809 1.045556 7 1 0 -0.816497 -0.471405 1.045556 8 1 0 0.816497 -0.471405 1.045556 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012632 18.9135390 18.9135390 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7538107696 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 9.62D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2189257375 A.U. after 12 cycles NFock= 12 Conv=0.29D-09 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41547 -6.65444 -0.96502 -0.56507 -0.56507 Alpha occ. eigenvalues -- -0.51452 -0.35881 -0.25844 -0.25844 Alpha virt. eigenvalues -- 0.03155 0.10765 0.10765 0.21410 0.22977 Alpha virt. eigenvalues -- 0.22977 0.26927 0.45887 0.45887 0.47885 Alpha virt. eigenvalues -- 0.65858 0.65858 0.66173 0.80490 0.80490 Alpha virt. eigenvalues -- 0.81032 0.89618 0.95666 0.95666 1.05523 Alpha virt. eigenvalues -- 1.18284 1.18284 1.45792 1.55633 1.55633 Alpha virt. eigenvalues -- 1.70304 1.85070 1.85070 2.00140 2.10490 Alpha virt. eigenvalues -- 2.19213 2.19213 2.28488 2.28488 2.32720 Alpha virt. eigenvalues -- 2.46005 2.46005 2.58067 2.70361 2.77443 Alpha virt. eigenvalues -- 2.77443 2.94907 2.94907 3.11327 3.21592 Alpha virt. eigenvalues -- 3.27301 3.27301 3.43323 3.43323 3.64075 Alpha virt. eigenvalues -- 4.14877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.630219 0.421180 0.421180 0.421180 0.216544 -0.022725 2 H 0.421180 0.754321 -0.019598 -0.019598 -0.027644 -0.002100 3 H 0.421180 -0.019598 0.754321 -0.019598 -0.027644 0.004090 4 H 0.421180 -0.019598 -0.019598 0.754321 -0.027644 -0.002100 5 N 0.216544 -0.027644 -0.027644 -0.027644 6.376769 0.347767 6 H -0.022725 -0.002100 0.004090 -0.002100 0.347767 0.410255 7 H -0.022725 0.004090 -0.002100 -0.002100 0.347767 -0.021170 8 H -0.022725 -0.002100 -0.002100 0.004090 0.347767 -0.021170 7 8 1 B -0.022725 -0.022725 2 H 0.004090 -0.002100 3 H -0.002100 -0.002100 4 H -0.002100 0.004090 5 N 0.347767 0.347767 6 H -0.021170 -0.021170 7 H 0.410255 -0.021170 8 H -0.021170 0.410255 Mulliken charges: 1 1 B -0.042127 2 H -0.108550 3 H -0.108550 4 H -0.108550 5 N -0.553683 6 H 0.307153 7 H 0.307153 8 H 0.307153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.367777 5 N 0.367777 Electronic spatial extent (au): = 112.6351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7118 Tot= 5.7118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3646 YY= -15.3646 ZZ= -16.3159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3171 YY= 0.3171 ZZ= -0.6342 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5912 ZZZ= 17.5963 XYY= 0.0000 XXY= -1.5912 XXZ= 7.8906 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.8906 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4967 YYYY= -32.4967 ZZZZ= -100.9762 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7595 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8322 XXZZ= -22.1888 YYZZ= -22.1888 XXYZ= -0.7595 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.175381076961D+01 E-N=-2.757049392640D+02 KE= 8.260534416667D+01 Symmetry A' KE= 7.838851160939D+01 Symmetry A" KE= 4.216832557289D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009372640 -0.021337683 0.008239554 2 1 -0.013720645 0.004626894 -0.008378521 3 1 0.012689215 -0.006973983 -0.008379215 4 1 0.002833630 0.006449966 0.015173409 5 7 -0.002145695 -0.004884874 0.001886296 6 1 -0.006979094 0.014423983 0.003788984 7 1 0.015343877 0.004618326 0.003788398 8 1 0.001351352 0.003077372 -0.016118904 ------------------------------------------------------------------- Cartesian Forces: Max 0.021337683 RMS 0.009780924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019966025 RMS 0.009062262 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 --- 0.00230 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25250 0.26185 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-8.25248339D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03561942 RMS(Int)= 0.00143354 Iteration 2 RMS(Cart)= 0.00152327 RMS(Int)= 0.00059221 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00059221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059221 ClnCor: largest displacement from symmetrization is 2.10D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.01517 0.00000 0.05618 0.05618 2.28605 R2 2.22988 0.01517 0.00000 0.05618 0.05618 2.28605 R3 2.22988 0.01517 0.00000 0.05618 0.05618 2.28605 R4 2.98577 0.01997 0.00000 0.07657 0.07657 3.06234 R5 1.88973 0.01612 0.00000 0.03323 0.03323 1.92295 R6 1.88973 0.01612 0.00000 0.03323 0.03323 1.92295 R7 1.88973 0.01612 0.00000 0.03323 0.03323 1.92295 A1 1.91063 0.00785 0.00000 0.04668 0.04535 1.95598 A2 1.91063 0.00785 0.00000 0.04668 0.04535 1.95598 A3 1.91063 -0.00785 0.00000 -0.04668 -0.04788 1.86276 A4 1.91063 0.00785 0.00000 0.04668 0.04535 1.95598 A5 1.91063 -0.00785 0.00000 -0.04668 -0.04788 1.86276 A6 1.91063 -0.00785 0.00000 -0.04668 -0.04788 1.86276 A7 1.91063 0.00318 0.00000 0.01887 0.01869 1.92932 A8 1.91063 0.00318 0.00000 0.01887 0.01869 1.92932 A9 1.91063 0.00318 0.00000 0.01887 0.01869 1.92932 A10 1.91063 -0.00318 0.00000 -0.01887 -0.01905 1.89158 A11 1.91063 -0.00318 0.00000 -0.01887 -0.01905 1.89158 A12 1.91063 -0.00318 0.00000 -0.01887 -0.01905 1.89158 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019966 0.000015 NO RMS Force 0.009062 0.000010 NO Maximum Displacement 0.082587 0.000060 NO RMS Displacement 0.035362 0.000040 NO Predicted change in Energy=-4.264987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.017474 -0.039765 0.015361 2 1 0 -1.145767 -0.113598 -0.414690 3 1 0 0.691439 -0.920615 -0.414739 4 1 0 0.005834 0.013224 1.223703 5 7 0 0.596972 1.359078 -0.524802 6 1 0 0.040698 2.144575 -0.194609 7 1 0 1.551777 1.480814 -0.194648 8 1 0 0.604600 1.376504 -1.542207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209728 0.000000 3 H 1.209728 2.006639 0.000000 4 H 1.209728 2.006639 2.006639 0.000000 5 N 1.620519 2.284303 2.284303 2.284303 0.000000 6 H 2.195179 2.560367 3.141228 2.560367 1.017582 7 H 2.195179 3.141228 2.560367 2.560367 1.017582 8 H 2.195179 2.560367 2.560367 3.141228 1.017582 6 7 8 6 H 0.000000 7 H 1.650436 0.000000 8 H 1.650436 1.650436 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.901766 2 1 0 1.003320 0.579267 -1.249962 3 1 0 0.000000 -1.158534 -1.249962 4 1 0 -1.003320 0.579267 -1.249962 5 7 0 0.000000 0.000000 0.718753 6 1 0 0.000000 0.952880 1.075816 7 1 0 -0.825218 -0.476440 1.075816 8 1 0 0.825218 -0.476440 1.075816 --------------------------------------------------------------------- Rotational constants (GHZ): 74.2836971 18.1747565 18.1747565 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8906746866 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 1.07D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Ammonia Borane\qlobh3nh3optimisationSCF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2239499529 A.U. after 11 cycles NFock= 11 Conv=0.25D-09 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006017090 -0.013698463 0.005289667 2 1 -0.000337906 0.002301877 -0.001453364 3 1 0.001923706 0.001308434 -0.001453424 4 1 0.001079722 0.002457996 0.000563509 5 7 0.001596385 0.003634319 -0.001403393 6 1 0.000401230 0.001458797 -0.000394939 7 1 0.000802848 0.001282382 -0.000394949 8 1 0.000551105 0.001254658 -0.000753106 ------------------------------------------------------------------- Cartesian Forces: Max 0.013698463 RMS 0.003532412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008839315 RMS 0.002335342 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= -5.02D-03 DEPred=-4.26D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5175D-01 Trust test= 1.18D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05517 0.05517 0.06221 0.06221 Eigenvalues --- 0.12470 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22856 0.26185 0.26185 0.28282 Eigenvalues --- 0.47688 0.47688 0.49750 RFO step: Lambda=-5.41753102D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.32389. Iteration 1 RMS(Cart)= 0.01548625 RMS(Int)= 0.00069519 Iteration 2 RMS(Cart)= 0.00053218 RMS(Int)= 0.00051496 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00051496 ClnCor: largest displacement from symmetrization is 6.45D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28605 0.00069 0.01820 -0.01091 0.00728 2.29334 R2 2.28605 0.00069 0.01820 -0.01091 0.00728 2.29334 R3 2.28605 0.00069 0.01820 -0.01091 0.00728 2.29334 R4 3.06234 0.00884 0.02480 0.02663 0.05143 3.11377 R5 1.92295 0.00078 0.01076 -0.00645 0.00431 1.92726 R6 1.92295 0.00078 0.01076 -0.00645 0.00431 1.92726 R7 1.92295 0.00078 0.01076 -0.00645 0.00431 1.92726 A1 1.95598 0.00301 0.01469 0.01378 0.02726 1.98324 A2 1.95598 0.00301 0.01469 0.01378 0.02726 1.98324 A3 1.86276 -0.00338 -0.01551 -0.01545 -0.03194 1.83081 A4 1.95598 0.00301 0.01469 0.01378 0.02726 1.98324 A5 1.86276 -0.00338 -0.01551 -0.01545 -0.03194 1.83081 A6 1.86276 -0.00338 -0.01551 -0.01545 -0.03194 1.83081 A7 1.92932 0.00125 0.00605 0.00567 0.01160 1.94092 A8 1.92932 0.00125 0.00605 0.00567 0.01160 1.94092 A9 1.92932 0.00125 0.00605 0.00567 0.01160 1.94092 A10 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 A11 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 A12 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008839 0.000015 NO RMS Force 0.002335 0.000010 NO Maximum Displacement 0.051583 0.000060 NO RMS Displacement 0.015446 0.000040 NO Predicted change in Energy=-5.404770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.029464 -0.067062 0.025902 2 1 0 -1.156294 -0.106870 -0.422931 3 1 0 0.703516 -0.923816 -0.422979 4 1 0 0.009475 0.021513 1.235621 5 7 0 0.595302 1.355275 -0.523334 6 1 0 0.045031 2.149961 -0.198071 7 1 0 1.552813 1.487648 -0.198111 8 1 0 0.607702 1.383566 -1.542729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.213582 0.000000 3 H 1.213582 2.031328 0.000000 4 H 1.213582 2.031328 2.031328 0.000000 5 N 1.647736 2.283864 2.283864 2.283864 0.000000 6 H 2.229552 2.566521 3.151554 2.566521 1.019863 7 H 2.229552 3.151554 2.566521 2.566521 1.019863 8 H 2.229552 2.566521 2.566521 3.151554 1.019863 6 7 8 6 H 0.000000 7 H 1.646835 0.000000 8 H 1.646835 1.646835 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.924893 2 1 0 1.015664 0.586394 -1.236903 3 1 0 0.000000 -1.172788 -1.236903 4 1 0 -1.015664 0.586394 -1.236903 5 7 0 0.000000 0.000000 0.722843 6 1 0 0.000000 0.950800 1.091758 7 1 0 -0.823417 -0.475400 1.091758 8 1 0 0.823417 -0.475400 1.091758 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3297538 17.7939742 17.7939742 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5896787968 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 1.09D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Ammonia Borane\qlobh3nh3optimisationSCF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2245959412 A.U. after 10 cycles NFock= 10 Conv=0.23D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001910244 -0.004348848 0.001679309 2 1 0.001294374 0.000031577 0.000523633 3 1 -0.000852384 0.000974568 0.000523689 4 1 -0.000051261 -0.000116614 -0.001390815 5 7 0.001975707 0.004497880 -0.001736858 6 1 0.000410943 -0.000734689 -0.000231976 7 1 -0.000819066 -0.000194391 -0.000231943 8 1 -0.000048069 -0.000109484 0.000864961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004497880 RMS 0.001589965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004007519 RMS 0.000930064 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.46D-04 DEPred=-5.40D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 8.4853D-01 2.8459D-01 Trust test= 1.20D+00 RLast= 9.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05394 0.05394 0.06550 0.06550 Eigenvalues --- 0.10572 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.21284 0.26185 0.26185 0.29867 Eigenvalues --- 0.47688 0.47688 0.51616 RFO step: Lambda=-8.72147504D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.15879. Iteration 1 RMS(Cart)= 0.00499463 RMS(Int)= 0.00005598 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00005576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005576 ClnCor: largest displacement from symmetrization is 7.59D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29334 -0.00140 0.00116 -0.00494 -0.00378 2.28956 R2 2.29334 -0.00140 0.00116 -0.00494 -0.00378 2.28956 R3 2.29334 -0.00140 0.00116 -0.00494 -0.00378 2.28956 R4 3.11377 0.00401 0.00817 0.01545 0.02362 3.13739 R5 1.92726 -0.00087 0.00068 -0.00145 -0.00076 1.92650 R6 1.92726 -0.00087 0.00068 -0.00145 -0.00076 1.92650 R7 1.92726 -0.00087 0.00068 -0.00145 -0.00076 1.92650 A1 1.98324 -0.00002 0.00433 -0.00127 0.00293 1.98617 A2 1.98324 -0.00002 0.00433 -0.00127 0.00293 1.98617 A3 1.83081 0.00002 -0.00507 0.00156 -0.00362 1.82720 A4 1.98324 -0.00002 0.00433 -0.00127 0.00293 1.98617 A5 1.83081 0.00002 -0.00507 0.00156 -0.00362 1.82720 A6 1.83081 0.00002 -0.00507 0.00156 -0.00362 1.82720 A7 1.94092 -0.00008 0.00184 -0.00108 0.00075 1.94167 A8 1.94092 -0.00008 0.00184 -0.00108 0.00075 1.94167 A9 1.94092 -0.00008 0.00184 -0.00108 0.00075 1.94167 A10 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87860 A11 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87860 A12 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87860 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004008 0.000015 NO RMS Force 0.000930 0.000010 NO Maximum Displacement 0.013446 0.000060 NO RMS Displacement 0.004994 0.000040 NO Predicted change in Energy=-5.563380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.032589 -0.074177 0.028650 2 1 0 -1.156918 -0.110042 -0.421384 3 1 0 0.701602 -0.926421 -0.421433 4 1 0 0.008043 0.018252 1.236018 5 7 0 0.596915 1.358949 -0.524752 6 1 0 0.047332 2.153794 -0.199985 7 1 0 1.554079 1.491936 -0.200025 8 1 0 0.609617 1.387925 -1.543720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211583 0.000000 3 H 1.211583 2.029920 0.000000 4 H 1.211583 2.029920 2.029920 0.000000 5 N 1.660235 2.290098 2.290098 2.290098 0.000000 6 H 2.241097 2.573750 3.156713 2.573750 1.019458 7 H 2.241097 3.156713 2.573750 2.573750 1.019458 8 H 2.241097 2.573750 2.573750 3.156713 1.019458 6 7 8 6 H 0.000000 7 H 1.645704 0.000000 8 H 1.645704 1.645704 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.932723 2 1 0 1.014960 0.585987 -1.239980 3 1 0 0.000000 -1.171975 -1.239980 4 1 0 -1.014960 0.585987 -1.239980 5 7 0 0.000000 0.000000 0.727512 6 1 0 0.000000 0.950148 1.096991 7 1 0 -0.822852 -0.475074 1.096991 8 1 0 0.822852 -0.475074 1.096991 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4311144 17.6034507 17.6034507 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4854940107 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Ammonia Borane\qlobh3nh3optimisationSCF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246707974 A.U. after 9 cycles NFock= 9 Conv=0.10D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000679673 -0.001547339 0.000597506 2 1 0.000646962 -0.000004789 0.000273450 3 1 -0.000441193 0.000473197 0.000273479 4 1 -0.000035117 -0.000079904 -0.000696950 5 7 0.001106580 0.002519233 -0.000972803 6 1 0.000119241 -0.000673195 -0.000031703 7 1 -0.000576431 -0.000367612 -0.000031685 8 1 -0.000140369 -0.000319590 0.000588706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519233 RMS 0.000780383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342477 RMS 0.000419877 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.49D-05 DEPred=-5.56D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7709D-02 Trust test= 1.35D+00 RLast= 2.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05386 0.05386 0.06586 0.06586 Eigenvalues --- 0.09019 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16533 0.18763 0.26185 0.26185 0.27057 Eigenvalues --- 0.47688 0.47688 0.48944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.16950114D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53434 -0.53434 Iteration 1 RMS(Cart)= 0.00205829 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28956 -0.00070 -0.00202 -0.00128 -0.00330 2.28626 R2 2.28956 -0.00070 -0.00202 -0.00128 -0.00330 2.28626 R3 2.28956 -0.00070 -0.00202 -0.00128 -0.00330 2.28626 R4 3.13739 0.00134 0.01262 0.00002 0.01264 3.15003 R5 1.92650 -0.00060 -0.00041 -0.00093 -0.00134 1.92516 R6 1.92650 -0.00060 -0.00041 -0.00093 -0.00134 1.92516 R7 1.92650 -0.00060 -0.00041 -0.00093 -0.00134 1.92516 A1 1.98617 -0.00003 0.00156 -0.00026 0.00129 1.98746 A2 1.98617 -0.00003 0.00156 -0.00026 0.00129 1.98746 A3 1.82720 0.00004 -0.00193 0.00033 -0.00161 1.82558 A4 1.98617 -0.00003 0.00156 -0.00026 0.00129 1.98746 A5 1.82720 0.00004 -0.00193 0.00033 -0.00161 1.82558 A6 1.82720 0.00004 -0.00193 0.00033 -0.00161 1.82558 A7 1.94167 -0.00030 0.00040 -0.00252 -0.00213 1.93954 A8 1.94167 -0.00030 0.00040 -0.00252 -0.00213 1.93954 A9 1.94167 -0.00030 0.00040 -0.00252 -0.00213 1.93954 A10 1.87860 0.00032 -0.00042 0.00268 0.00226 1.88086 A11 1.87860 0.00032 -0.00042 0.00268 0.00226 1.88086 A12 1.87860 0.00032 -0.00042 0.00268 0.00226 1.88086 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001342 0.000015 NO RMS Force 0.000420 0.000010 NO Maximum Displacement 0.005491 0.000060 NO RMS Displacement 0.002058 0.000040 NO Predicted change in Energy=-1.503664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.033866 -0.077083 0.029772 2 1 0 -1.156282 -0.111168 -0.420476 3 1 0 0.700342 -0.926715 -0.420524 4 1 0 0.007490 0.016994 1.235235 5 7 0 0.598176 1.361819 -0.525861 6 1 0 0.047641 2.154760 -0.200277 7 1 0 1.554580 1.492817 -0.200317 8 1 0 0.609998 1.388793 -1.544184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209836 0.000000 3 H 1.209836 2.027848 0.000000 4 H 1.209836 2.027848 2.027848 0.000000 5 N 1.666925 2.293233 2.293233 2.293233 0.000000 6 H 2.245147 2.575334 3.157533 2.575334 1.018749 7 H 2.245147 3.157533 2.575334 2.575334 1.018749 8 H 2.245147 2.575334 2.575334 3.157533 1.018749 6 7 8 6 H 0.000000 7 H 1.645915 0.000000 8 H 1.645915 1.645915 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936449 2 1 0 1.013924 0.585389 -1.241374 3 1 0 0.000000 -1.170779 -1.241374 4 1 0 -1.013924 0.585389 -1.241374 5 7 0 0.000000 0.000000 0.730476 6 1 0 0.000000 0.950269 1.097678 7 1 0 -0.822957 -0.475135 1.097678 8 1 0 0.822957 -0.475135 1.097678 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5141577 17.5129936 17.5129936 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4445328836 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Ammonia Borane\qlobh3nh3optimisationSCF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246879121 A.U. after 8 cycles NFock= 8 Conv=0.68D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000031199 -0.000071027 0.000027427 2 1 0.000020679 -0.000010372 0.000014565 3 1 -0.000021628 0.000008212 0.000014566 4 1 -0.000005840 -0.000013293 -0.000023164 5 7 0.000296935 0.000676000 -0.000261038 6 1 -0.000033496 -0.000232955 0.000041576 7 1 -0.000148893 -0.000182265 0.000041579 8 1 -0.000076559 -0.000174299 0.000144488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676000 RMS 0.000181849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178856 RMS 0.000096780 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.71D-05 DEPred=-1.50D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6440D-02 Trust test= 1.14D+00 RLast= 1.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05409 0.05409 0.06602 0.06602 Eigenvalues --- 0.08254 0.13549 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19809 0.26185 0.26185 0.27610 Eigenvalues --- 0.47614 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.59641072D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48189 -0.69221 0.21032 Iteration 1 RMS(Cart)= 0.00056039 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000172 ClnCor: largest displacement from symmetrization is 4.61D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28626 -0.00002 -0.00080 0.00050 -0.00029 2.28597 R2 2.28626 -0.00002 -0.00080 0.00050 -0.00029 2.28597 R3 2.28626 -0.00002 -0.00080 0.00050 -0.00029 2.28597 R4 3.15003 0.00010 0.00113 0.00057 0.00170 3.15173 R5 1.92516 -0.00015 -0.00049 -0.00001 -0.00050 1.92466 R6 1.92516 -0.00015 -0.00049 -0.00001 -0.00050 1.92466 R7 1.92516 -0.00015 -0.00049 -0.00001 -0.00050 1.92466 A1 1.98746 -0.00001 0.00001 0.00005 0.00006 1.98752 A2 1.98746 -0.00001 0.00001 0.00005 0.00006 1.98752 A3 1.82558 0.00002 -0.00002 -0.00006 -0.00007 1.82551 A4 1.98746 -0.00001 0.00001 0.00005 0.00006 1.98752 A5 1.82558 0.00002 -0.00002 -0.00006 -0.00007 1.82551 A6 1.82558 0.00002 -0.00002 -0.00006 -0.00007 1.82551 A7 1.93954 -0.00017 -0.00118 -0.00036 -0.00154 1.93800 A8 1.93954 -0.00017 -0.00118 -0.00036 -0.00154 1.93800 A9 1.93954 -0.00017 -0.00118 -0.00036 -0.00154 1.93800 A10 1.88086 0.00018 0.00125 0.00038 0.00163 1.88249 A11 1.88086 0.00018 0.00125 0.00038 0.00163 1.88249 A12 1.88086 0.00018 0.00125 0.00038 0.00163 1.88249 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000179 0.000015 NO RMS Force 0.000097 0.000010 NO Maximum Displacement 0.001614 0.000060 NO RMS Displacement 0.000561 0.000040 NO Predicted change in Energy=-8.473094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.033831 -0.077004 0.029741 2 1 0 -1.156091 -0.111009 -0.420486 3 1 0 0.700330 -0.926467 -0.420535 4 1 0 0.007554 0.017139 1.235043 5 7 0 0.598551 1.362673 -0.526190 6 1 0 0.047192 2.154425 -0.199936 7 1 0 1.554637 1.492260 -0.199975 8 1 0 0.609738 1.388201 -1.544293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209681 0.000000 3 H 1.209681 2.027627 0.000000 4 H 1.209681 2.027627 2.027627 0.000000 5 N 1.667824 2.293836 2.293836 2.293836 0.000000 6 H 2.244680 2.574631 3.157079 2.574631 1.018484 7 H 2.244680 3.157079 2.574631 2.574631 1.018484 8 H 2.244680 2.574631 2.574631 3.157079 1.018484 6 7 8 6 H 0.000000 7 H 1.646468 0.000000 8 H 1.646468 1.646468 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936708 2 1 0 1.013813 0.585325 -1.241511 3 1 0 0.000000 -1.170651 -1.241511 4 1 0 -1.013813 0.585325 -1.241511 5 7 0 0.000000 0.000000 0.731116 6 1 0 0.000000 0.950588 1.096755 7 1 0 -0.823234 -0.475294 1.096755 8 1 0 0.823234 -0.475294 1.096755 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5042306 17.5045645 17.5045645 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4418501934 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Ammonia Borane\qlobh3nh3optimisationSCF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890491 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000022783 0.000051868 -0.000020029 2 1 -0.000034136 -0.000002123 -0.000013074 3 1 0.000021529 -0.000026575 -0.000013075 4 1 0.000000756 0.000001719 0.000036567 5 7 0.000023498 0.000053496 -0.000020658 6 1 -0.000018956 -0.000020967 0.000014947 7 1 -0.000002616 -0.000028145 0.000014947 8 1 -0.000012858 -0.000029273 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053496 RMS 0.000024614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036594 RMS 0.000019115 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.14D-06 DEPred=-8.47D-07 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-03 DXNew= 8.4853D-01 1.3102D-02 Trust test= 1.34D+00 RLast= 4.37D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05425 0.06603 0.06603 Eigenvalues --- 0.08004 0.10537 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20068 0.26185 0.26185 0.28816 Eigenvalues --- 0.47688 0.47688 0.48613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.50259482D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34375 -0.45561 0.13669 -0.02483 Iteration 1 RMS(Cart)= 0.00017328 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 7.53D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28597 0.00004 0.00018 0.00000 0.00017 2.28614 R2 2.28597 0.00004 0.00018 0.00000 0.00017 2.28614 R3 2.28597 0.00004 0.00018 0.00000 0.00017 2.28614 R4 3.15173 -0.00003 -0.00024 0.00000 -0.00024 3.15149 R5 1.92466 0.00000 -0.00004 0.00001 -0.00003 1.92463 R6 1.92466 0.00000 -0.00004 0.00001 -0.00003 1.92463 R7 1.92466 0.00000 -0.00004 0.00001 -0.00003 1.92463 A1 1.98752 0.00000 -0.00005 0.00000 -0.00005 1.98747 A2 1.98752 0.00000 -0.00005 0.00000 -0.00005 1.98747 A3 1.82551 0.00000 0.00007 -0.00001 0.00006 1.82557 A4 1.98752 0.00000 -0.00005 0.00000 -0.00005 1.98747 A5 1.82551 0.00000 0.00007 -0.00001 0.00006 1.82557 A6 1.82551 0.00000 0.00007 -0.00001 0.00006 1.82557 A7 1.93800 -0.00003 -0.00027 -0.00001 -0.00028 1.93772 A8 1.93800 -0.00003 -0.00027 -0.00001 -0.00028 1.93772 A9 1.93800 -0.00003 -0.00027 -0.00001 -0.00028 1.93772 A10 1.88249 0.00003 0.00029 0.00001 0.00030 1.88279 A11 1.88249 0.00003 0.00029 0.00001 0.00030 1.88279 A12 1.88249 0.00003 0.00029 0.00001 0.00030 1.88279 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000037 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.000374 0.000060 NO RMS Displacement 0.000173 0.000040 NO Predicted change in Energy=-3.066632D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.033755 -0.076831 0.029674 2 1 0 -1.156110 -0.110904 -0.420554 3 1 0 0.700420 -0.926409 -0.420603 4 1 0 0.007604 0.017253 1.235072 5 7 0 0.598579 1.362736 -0.526215 6 1 0 0.047052 2.154298 -0.199828 7 1 0 1.554638 1.492071 -0.199867 8 1 0 0.609651 1.388002 -1.544311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209771 0.000000 3 H 1.209771 2.027746 0.000000 4 H 1.209771 2.027746 2.027746 0.000000 5 N 1.667696 2.293842 2.293842 2.293842 0.000000 6 H 2.244356 2.574385 3.156958 2.574385 1.018469 7 H 2.244356 3.156958 2.574385 2.574385 1.018469 8 H 2.244356 2.574385 2.574385 3.156958 1.018469 6 7 8 6 H 0.000000 7 H 1.646621 0.000000 8 H 1.646621 1.646621 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936576 2 1 0 1.013873 0.585360 -1.241474 3 1 0 0.000000 -1.170719 -1.241474 4 1 0 -1.013873 0.585360 -1.241474 5 7 0 0.000000 0.000000 0.731120 6 1 0 0.000000 0.950677 1.096488 7 1 0 -0.823310 -0.475338 1.096488 8 1 0 0.823310 -0.475338 1.096488 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936069 17.5070931 17.5070931 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4428717404 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Ammonia Borane\qlobh3nh3optimisationSCF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890877 A.U. after 7 cycles NFock= 7 Conv=0.32D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000656 -0.000001493 0.000000576 2 1 -0.000000050 -0.000000092 0.000000031 3 1 -0.000000033 -0.000000099 0.000000031 4 1 -0.000000040 -0.000000091 0.000000046 5 7 0.000000526 0.000001197 -0.000000462 6 1 -0.000000053 0.000000287 0.000000015 7 1 0.000000247 0.000000155 0.000000015 8 1 0.000000059 0.000000134 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002055 RMS 0.000000407 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.86D-08 DEPred=-3.07D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.14D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.08096 0.10420 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19082 0.25721 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 0.48012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.21938212D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.01810 -0.02140 0.00346 0.00085 -0.00101 Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.51D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R2 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R4 3.15149 0.00000 0.00002 0.00000 0.00002 3.15151 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A8 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A9 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A12 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.705809D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2098 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6677 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0185 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8737 -DE/DX = 0.0 ! ! A2 A(2,1,4) 113.8737 -DE/DX = 0.0 ! ! A3 A(2,1,5) 104.5976 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8737 -DE/DX = 0.0 ! ! A5 A(3,1,5) 104.5976 -DE/DX = 0.0 ! ! A6 A(4,1,5) 104.5976 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.023 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.023 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.023 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.8759 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.8759 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.8759 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.033755 -0.076831 0.029674 2 1 0 -1.156110 -0.110904 -0.420554 3 1 0 0.700420 -0.926409 -0.420603 4 1 0 0.007604 0.017253 1.235072 5 7 0 0.598579 1.362736 -0.526215 6 1 0 0.047052 2.154298 -0.199828 7 1 0 1.554638 1.492071 -0.199867 8 1 0 0.609651 1.388002 -1.544311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209771 0.000000 3 H 1.209771 2.027746 0.000000 4 H 1.209771 2.027746 2.027746 0.000000 5 N 1.667696 2.293842 2.293842 2.293842 0.000000 6 H 2.244356 2.574385 3.156958 2.574385 1.018469 7 H 2.244356 3.156958 2.574385 2.574385 1.018469 8 H 2.244356 2.574385 2.574385 3.156958 1.018469 6 7 8 6 H 0.000000 7 H 1.646621 0.000000 8 H 1.646621 1.646621 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936576 2 1 0 1.013873 0.585360 -1.241474 3 1 0 0.000000 -1.170719 -1.241474 4 1 0 -1.013873 0.585360 -1.241474 5 7 0 0.000000 0.000000 0.731120 6 1 0 0.000000 0.950677 1.096488 7 1 0 -0.823310 -0.475338 1.096488 8 1 0 0.823310 -0.475338 1.096488 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936069 17.5070931 17.5070931 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66104 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582088 0.417381 0.417381 0.417381 0.182979 -0.017554 2 H 0.417381 0.766688 -0.020034 -0.020034 -0.027571 -0.001442 3 H 0.417381 -0.020034 0.766688 -0.020034 -0.027571 0.003405 4 H 0.417381 -0.020034 -0.020034 0.766688 -0.027571 -0.001442 5 N 0.182979 -0.027571 -0.027571 -0.027571 6.475560 0.338533 6 H -0.017554 -0.001442 0.003405 -0.001442 0.338533 0.418940 7 H -0.017554 0.003405 -0.001442 -0.001442 0.338533 -0.021357 8 H -0.017554 -0.001442 -0.001442 0.003405 0.338533 -0.021357 7 8 1 B -0.017554 -0.017554 2 H 0.003405 -0.001442 3 H -0.001442 -0.001442 4 H -0.001442 0.003405 5 N 0.338533 0.338533 6 H -0.021357 -0.021357 7 H 0.418940 -0.021357 8 H -0.021357 0.418940 Mulliken charges: 1 1 B 0.035454 2 H -0.116951 3 H -0.116951 4 H -0.116951 5 N -0.591423 6 H 0.302274 7 H 0.302274 8 H 0.302274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315399 5 N 0.315399 Electronic spatial extent (au): = 117.9156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3851 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6752 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5138 YYZZ= -23.5138 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044287174036D+01 E-N=-2.729734733176D+02 KE= 8.236809589899D+01 Symmetry A' KE= 7.822527144342D+01 Symmetry A" KE= 4.142824455563D+00 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|QL811|28- Feb-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9||nh3BH3 optimisation||0,1|B,-0.0337551031,-0.076830617 2,0.0296743508|H,-1.1561095896,-0.110903606,-0.4205542835|H,0.70042043 85,-0.9264087096,-0.4206030347|H,0.007603858,0.0172526551,1.2350722765 |N,0.5985787557,1.3627359676,-0.5262148262|H,0.0470524276,2.1542979035 ,-0.1998278259|H,1.5546383025,1.4920710843,-0.199867414|H,0.6096506484 ,1.3880024369,-1.5443106378||Version=EM64W-G09RevD.01|State=1-A1|HF=-8 3.2246891|RMSD=3.248e-010|RMSF=4.658e-007|Dipole=0.8301084,1.8898186,- 0.7297541|Quadrupole=0.0754117,-0.1638157,0.088404,-0.1302031,0.050278 ,0.1144625|PG=C03V [C3(B1N1),3SGV(H2)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 15:57:51 2014.