Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_OPT.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 0.44633 1.01907 -0.39333 H -1.1057 -0.12296 -0.39331 H 0.65935 -0.89605 -0.39336 N 0.00003 -0.00001 1.58 H 0.93707 0.10421 1.91332 H -0.55874 0.75937 1.91336 H -0.37822 -0.86362 1.91333 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) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 180.0 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) 180.0 estimate D2E/DX2 ! ! D9 D(4,1,5,8) -60.0 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 0.446334 1.019074 -0.393327 3 1 0 -1.105704 -0.122961 -0.393314 4 1 0 0.659347 -0.896048 -0.393360 5 7 0 0.000030 -0.000008 1.580000 6 1 0 0.937068 0.104209 1.913317 7 1 0 -0.558737 0.759369 1.913356 8 1 0 -0.378220 -0.863616 1.913328 --------------------------------------------------------------------- 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 2.529506 2.529506 3.089509 1.000000 8 H 2.133010 3.089509 2.529506 2.529506 1.000000 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 1.632993 1.632993 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -0.867778 0.000017 -0.000014 2 1 0 -1.261130 -0.029027 1.112115 3 1 0 -1.261120 -0.948587 -0.581248 4 1 0 -1.261083 0.977688 -0.530929 5 7 0 0.712222 -0.000014 0.000012 6 1 0 1.045563 0.803888 0.492582 7 1 0 1.045532 -0.828548 0.449940 8 1 0 1.045571 0.024599 -0.942470 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012632 18.9135390 18.9135390 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 41.7538107545 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= 60 RedAO= T EigKep= 7.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2189257459 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0074 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41547 -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 -0.002100 -0.002100 0.004090 0.347767 -0.021170 8 H -0.022725 0.004090 -0.002100 -0.002100 0.347767 -0.021170 7 8 1 B -0.022725 -0.022725 2 H -0.002100 0.004090 3 H -0.002100 -0.002100 4 H 0.004090 -0.002100 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= 5.7118 Y= -0.0001 Z= 0.0001 Tot= 5.7118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3159 YY= -15.3646 ZZ= -15.3646 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6342 YY= 0.3171 ZZ= 0.3171 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5963 YYY= -0.1250 ZZZ= -1.5859 XYY= 7.8906 XXY= 0.0000 XXZ= 0.0000 XZZ= 7.8906 YZZ= 0.1244 YYZ= 1.5864 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.9762 YYYY= -32.4967 ZZZZ= -32.4968 XXXY= 0.0007 XXXZ= -0.0006 YYYX= -0.0588 YYYZ= 0.0000 ZZZX= -0.7578 ZZZY= 0.0000 XXYY= -22.1888 XXZZ= -22.1888 YYZZ= -10.8322 XXYZ= 0.0000 YYXZ= 0.7570 ZZXY= 0.0597 N-N= 4.175381075454D+01 E-N=-2.757049393233D+02 KE= 8.260534431357D+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 -0.000000480 0.000000422 -0.024719037 2 1 0.006681744 0.015254793 0.001584207 3 1 -0.016551840 -0.001841039 0.001584797 4 1 0.009870174 -0.013413916 0.001584024 5 7 0.000000059 0.000000020 -0.005658884 6 1 0.013990669 0.001556064 0.008541495 7 1 -0.008342801 0.011337934 0.008542192 8 1 -0.005647524 -0.012894278 0.008541206 ------------------------------------------------------------------- Cartesian Forces: Max 0.024719037 RMS 0.009780916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019966008 RMS 0.009062258 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=-8.25246643D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03561937 RMS(Int)= 0.00143354 Iteration 2 RMS(Cart)= 0.00152326 RMS(Int)= 0.00059221 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00059220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059220 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 0.04669 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 -0.04787 1.86276 A4 1.91063 0.00785 0.00000 0.04668 0.04535 1.95598 A5 1.91063 -0.00786 0.00000 -0.04669 -0.04788 1.86275 A6 1.91063 -0.00785 0.00000 -0.04669 -0.04788 1.86276 A7 1.91063 0.00318 0.00000 0.01888 0.01869 1.92932 A8 1.91063 0.00318 0.00000 0.01888 0.01869 1.92932 A9 1.91063 0.00318 0.00000 0.01887 0.01868 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 1.04720 0.00000 0.00000 0.00001 0.00001 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 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 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.019966 0.000015 NO RMS Force 0.009062 0.000010 NO Maximum Displacement 0.087088 0.000060 NO RMS Displacement 0.035362 0.000040 NO Predicted change in Energy=-4.264977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000018 -0.046085 2 1 0 0.464799 1.061227 -0.394277 3 1 0 -1.151441 -0.128047 -0.394258 4 1 0 0.686619 -0.933115 -0.394307 5 7 0 0.000031 -0.000007 1.574435 6 1 0 0.947077 0.105324 1.931482 7 1 0 -0.564708 0.767478 1.931522 8 1 0 -0.382258 -0.872842 1.931488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209728 0.000000 3 H 1.209727 2.006640 0.000000 4 H 1.209727 2.006639 2.006639 0.000000 5 N 1.620519 2.284306 2.284301 2.284302 0.000000 6 H 2.195180 2.560371 3.141227 2.560368 1.017582 7 H 2.195180 2.560373 2.560366 3.141228 1.017582 8 H 2.195176 3.141228 2.560363 2.560362 1.017582 6 7 8 6 H 0.000000 7 H 1.650436 0.000000 8 H 1.650437 1.650436 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 -0.901766 0.000000 0.000000 2 1 0 -1.249966 1.075526 0.430632 3 1 0 -1.249960 -0.910702 0.716117 4 1 0 -1.249961 -0.164826 -1.146749 5 7 0 0.718753 0.000000 0.000000 6 1 0 1.075817 0.749042 -0.588996 7 1 0 1.075818 0.135563 0.943187 8 1 0 1.075812 -0.884607 -0.354192 --------------------------------------------------------------------- Rotational constants (GHZ): 74.2836925 18.1747587 18.1747562 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.8906749721 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= 60 RedAO= T EigKep= 8.16D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.820773 0.571255 -0.000012 -0.000004 Ang= 69.68 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2239498596 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 2.0100 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 -0.000000153 0.000000197 -0.015870065 2 1 0.000572090 0.001305908 0.002343531 3 1 -0.001417042 -0.000157573 0.002343343 4 1 0.000844956 -0.001148476 0.002343495 5 7 -0.000000485 0.000000185 0.004210248 6 1 0.000252156 0.000028015 0.001543316 7 1 -0.000150205 0.000204203 0.001542757 8 1 -0.000101317 -0.000232459 0.001543376 ------------------------------------------------------------------- Cartesian Forces: Max 0.015870065 RMS 0.003532562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008839697 RMS 0.002335400 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=-5.41868599D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.32393. Iteration 1 RMS(Cart)= 0.01548798 RMS(Int)= 0.00069533 Iteration 2 RMS(Cart)= 0.00053230 RMS(Int)= 0.00051506 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00051506 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 0.05144 3.11378 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 0.01379 0.02726 1.98325 A3 1.86276 -0.00338 -0.01551 -0.01545 -0.03195 1.83081 A4 1.95598 0.00301 0.01469 0.01379 0.02726 1.98324 A5 1.86275 -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 0.00568 0.01160 1.94092 A10 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 A11 1.89158 -0.00130 -0.00617 -0.00590 -0.01219 1.87939 A12 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 D1 -1.04720 0.00000 0.00000 0.00003 0.00003 -1.04716 D2 1.04720 0.00000 0.00000 0.00003 0.00003 1.04723 D3 -3.14159 0.00000 0.00000 0.00003 0.00004 -3.14155 D4 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D5 -1.04719 0.00000 0.00000 0.00003 0.00003 -1.04716 D6 1.04720 0.00000 0.00000 0.00004 0.00004 1.04724 D7 1.04720 0.00000 0.00000 0.00003 0.00003 1.04723 D8 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D9 -1.04719 0.00000 0.00000 0.00003 0.00004 -1.04716 Item Value Threshold Converged? Maximum Force 0.008840 0.000015 NO RMS Force 0.002335 0.000010 NO Maximum Displacement 0.059765 0.000060 NO RMS Displacement 0.015448 0.000040 NO Predicted change in Energy=-5.404955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000001 0.000018 -0.077711 2 1 0 0.470533 1.074278 -0.389711 3 1 0 -1.165611 -0.129606 -0.389696 4 1 0 0.695054 -0.944606 -0.389744 5 7 0 0.000030 -0.000008 1.570028 6 1 0 0.945008 0.105113 1.938930 7 1 0 -0.563491 0.765793 1.938966 8 1 0 -0.381405 -0.870947 1.938938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.213582 0.000000 3 H 1.213582 2.031330 0.000000 4 H 1.213582 2.031331 2.031329 0.000000 5 N 1.647739 2.283865 2.283864 2.283863 0.000000 6 H 2.229558 2.566511 3.151556 2.566536 1.019864 7 H 2.229556 2.566536 2.566507 3.151554 1.019863 8 H 2.229556 3.151556 2.566534 2.566505 1.019864 6 7 8 6 H 0.000000 7 H 1.646836 0.000000 8 H 1.646834 1.646837 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 -0.924896 0.000000 0.000000 2 1 0 -1.236904 0.993416 -0.623345 3 1 0 -1.236901 0.043123 1.171996 4 1 0 -1.236900 -1.036541 -0.548651 5 7 0 0.722843 0.000000 0.000000 6 1 0 1.091762 -0.034927 -0.950159 7 1 0 1.091759 0.840326 0.444832 8 1 0 1.091759 -0.805399 0.505326 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3296277 17.7939301 17.7939265 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.5896366878 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= 60 RedAO= T EigKep= 8.32D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.891295 0.453425 0.000000 0.000000 Ang= 53.93 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2245959676 A.U. after 10 cycles NFock= 10 Conv=0.25D-09 -V/T= 2.0104 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 -0.000000564 0.000000169 -0.005037132 2 1 -0.000543540 -0.001240317 0.000343243 3 1 0.001346100 0.000149551 0.000343608 4 1 -0.000802208 0.001090470 0.000343140 5 7 0.000000628 -0.000000302 0.005211457 6 1 -0.000771557 -0.000085704 -0.000401854 7 1 0.000460142 -0.000625132 -0.000401044 8 1 0.000310999 0.000711266 -0.000401417 ------------------------------------------------------------------- Cartesian Forces: Max 0.005211457 RMS 0.001590043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004007141 RMS 0.000930134 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 2.8462D-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 0.51617 RFO step: Lambda=-8.72167200D-05 EMin= 2.30000013D-03 Quartic linear search produced a step of 0.15858. Iteration 1 RMS(Cart)= 0.00499328 RMS(Int)= 0.00005591 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00005569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29334 -0.00140 0.00116 -0.00493 -0.00378 2.28956 R2 2.29334 -0.00140 0.00116 -0.00494 -0.00378 2.28956 R3 2.29334 -0.00140 0.00116 -0.00493 -0.00378 2.28956 R4 3.11378 0.00401 0.00816 0.01545 0.02361 3.13738 R5 1.92726 -0.00087 0.00068 -0.00145 -0.00077 1.92650 R6 1.92726 -0.00087 0.00068 -0.00145 -0.00077 1.92650 R7 1.92726 -0.00087 0.00068 -0.00145 -0.00077 1.92650 A1 1.98324 -0.00002 0.00432 -0.00127 0.00292 1.98617 A2 1.98325 -0.00002 0.00432 -0.00127 0.00292 1.98617 A3 1.83081 0.00002 -0.00507 0.00156 -0.00361 1.82720 A4 1.98324 -0.00002 0.00432 -0.00127 0.00292 1.98617 A5 1.83081 0.00002 -0.00507 0.00156 -0.00361 1.82720 A6 1.83081 0.00002 -0.00507 0.00156 -0.00361 1.82720 A7 1.94092 -0.00009 0.00184 -0.00109 0.00074 1.94166 A8 1.94092 -0.00008 0.00184 -0.00108 0.00075 1.94167 A9 1.94092 -0.00008 0.00184 -0.00108 0.00074 1.94166 A10 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87861 A11 1.87939 0.00009 -0.00193 0.00115 -0.00079 1.87861 A12 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87861 D1 -1.04716 0.00000 0.00001 -0.00005 -0.00004 -1.04721 D2 1.04723 0.00000 0.00001 -0.00005 -0.00004 1.04719 D3 -3.14155 0.00000 0.00001 -0.00005 -0.00005 3.14158 D4 -3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14159 D5 -1.04716 0.00000 0.00001 -0.00005 -0.00004 -1.04720 D6 1.04724 0.00000 0.00001 -0.00005 -0.00005 1.04719 D7 1.04723 0.00000 0.00001 -0.00005 -0.00004 1.04719 D8 -3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14159 D9 -1.04716 0.00000 0.00001 -0.00005 -0.00005 -1.04720 Item Value Threshold Converged? Maximum Force 0.004007 0.000015 NO RMS Force 0.000930 0.000010 NO Maximum Displacement 0.015564 0.000060 NO RMS Displacement 0.004992 0.000040 NO Predicted change in Energy=-5.562259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000001 0.000018 -0.085947 2 1 0 0.470187 1.073539 -0.393203 3 1 0 -1.164797 -0.129536 -0.393186 4 1 0 0.694588 -0.943938 -0.393236 5 7 0 0.000030 -0.000008 1.574285 6 1 0 0.944363 0.105016 1.943746 7 1 0 -0.563084 0.765282 1.943786 8 1 0 -0.381168 -0.870338 1.943755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211582 0.000000 3 H 1.211581 2.029917 0.000000 4 H 1.211583 2.029919 2.029917 0.000000 5 N 1.660232 2.290100 2.290096 2.290099 0.000000 6 H 2.241094 2.573754 3.156710 2.573748 1.019459 7 H 2.241096 2.573750 2.573751 3.156714 1.019459 8 H 2.241094 3.156713 2.573744 2.573752 1.019459 6 7 8 6 H 0.000000 7 H 1.645705 0.000000 8 H 1.645706 1.645705 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 -0.932721 0.000000 0.000000 2 1 0 -1.239984 1.079119 -0.457191 3 1 0 -1.239979 -0.143619 1.163140 4 1 0 -1.239982 -0.935500 -0.705947 5 7 0 0.727512 0.000000 0.000000 6 1 0 1.096989 0.116429 -0.942988 7 1 0 1.096991 0.758437 0.572324 8 1 0 1.096988 -0.874866 0.370663 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4311893 17.6034823 17.6034801 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4855163164 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= 60 RedAO= T EigKep= 8.37D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996817 -0.079723 0.000000 0.000000 Ang= -9.15 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246707676 A.U. after 9 cycles NFock= 9 Conv=0.10D-09 -V/T= 2.0104 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 -0.000000138 0.000000347 -0.001794589 2 1 -0.000275190 -0.000628973 0.000150554 3 1 0.000681811 0.000075720 0.000150327 4 1 -0.000406913 0.000553041 0.000150470 5 7 0.000000874 -0.000000472 0.002918669 6 1 -0.000436049 -0.000048585 -0.000525302 7 1 0.000259775 -0.000353059 -0.000525127 8 1 0.000175830 0.000401981 -0.000525003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002918669 RMS 0.000780623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343238 RMS 0.000419968 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= -7.48D-05 DEPred=-5.56D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7669D-02 Trust test= 1.34D+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 --- 0.09017 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16531 0.18764 0.26185 0.26185 0.27056 Eigenvalues --- 0.47688 0.47688 0.48942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.17048599D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53523 -0.53523 Iteration 1 RMS(Cart)= 0.00205973 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 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 -0.00331 2.28625 R2 2.28956 -0.00070 -0.00202 -0.00128 -0.00330 2.28625 R3 2.28956 -0.00070 -0.00202 -0.00128 -0.00331 2.28625 R4 3.13738 0.00134 0.01264 0.00002 0.01266 3.15004 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 -0.00025 0.00130 1.98747 A2 1.98617 -0.00003 0.00156 -0.00026 0.00130 1.98746 A3 1.82720 0.00004 -0.00193 0.00032 -0.00162 1.82558 A4 1.98617 -0.00003 0.00156 -0.00026 0.00130 1.98746 A5 1.82720 0.00004 -0.00193 0.00032 -0.00162 1.82558 A6 1.82720 0.00004 -0.00193 0.00032 -0.00162 1.82558 A7 1.94166 -0.00030 0.00040 -0.00252 -0.00213 1.93954 A8 1.94167 -0.00030 0.00040 -0.00253 -0.00213 1.93954 A9 1.94166 -0.00030 0.00040 -0.00252 -0.00212 1.93954 A10 1.87861 0.00032 -0.00042 0.00268 0.00226 1.88086 A11 1.87861 0.00032 -0.00042 0.00268 0.00226 1.88086 A12 1.87861 0.00032 -0.00042 0.00268 0.00225 1.88086 D1 -1.04721 0.00000 -0.00002 0.00001 -0.00001 -1.04722 D2 1.04719 0.00000 -0.00002 0.00001 -0.00001 1.04718 D3 3.14158 0.00000 -0.00002 0.00001 -0.00001 3.14157 D4 3.14159 0.00000 -0.00002 0.00001 -0.00002 3.14157 D5 -1.04720 0.00000 -0.00002 0.00001 -0.00002 -1.04722 D6 1.04719 0.00000 -0.00002 0.00001 -0.00002 1.04717 D7 1.04719 0.00000 -0.00002 0.00001 -0.00002 1.04718 D8 3.14159 0.00000 -0.00002 0.00001 -0.00002 3.14157 D9 -1.04720 0.00000 -0.00002 0.00000 -0.00002 -1.04722 Item Value Threshold Converged? Maximum Force 0.001343 0.000015 NO RMS Force 0.000420 0.000010 NO Maximum Displacement 0.006372 0.000060 NO RMS Displacement 0.002060 0.000040 NO Predicted change in Energy=-1.505574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000002 0.000018 -0.089320 2 1 0 0.469702 1.072446 -0.394234 3 1 0 -1.163609 -0.129412 -0.394221 4 1 0 0.693885 -0.942968 -0.394269 5 7 0 0.000031 -0.000008 1.577610 6 1 0 0.944485 0.105021 1.944794 7 1 0 -0.563149 0.765384 1.944834 8 1 0 -0.381225 -0.870445 1.944806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209833 0.000000 3 H 1.209834 2.027848 0.000000 4 H 1.209834 2.027844 2.027846 0.000000 5 N 1.666930 2.293233 2.293234 2.293233 0.000000 6 H 2.245150 2.575340 3.157532 2.575325 1.018749 7 H 2.245150 2.575326 2.575343 3.157532 1.018749 8 H 2.245151 3.157532 2.575326 2.575344 1.018749 6 7 8 6 H 0.000000 7 H 1.645916 0.000000 8 H 1.645917 1.645915 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 -0.936452 0.000000 0.000000 2 1 0 -1.241374 0.818006 0.837607 3 1 0 -1.241374 -1.134393 0.289608 4 1 0 -1.241374 0.316388 -1.127217 5 7 0 0.730478 0.000000 0.000000 6 1 0 1.097678 0.920733 -0.235083 7 1 0 1.097678 -0.256778 0.914920 8 1 0 1.097680 -0.663956 -0.679834 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5142232 17.5129425 17.5129344 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4445078845 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= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.825906 -0.563807 0.000000 0.000000 Ang= -68.64 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246879081 A.U. after 8 cycles NFock= 8 Conv=0.68D-09 -V/T= 2.0104 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 0.000000331 -0.000000247 -0.000079667 2 1 -0.000010484 -0.000023644 -0.000006513 3 1 0.000025795 0.000002949 -0.000006490 4 1 -0.000015616 0.000020750 -0.000006581 5 7 -0.000001189 0.000000550 0.000781400 6 1 -0.000072276 -0.000008088 -0.000227156 7 1 0.000043732 -0.000058992 -0.000227555 8 1 0.000029705 0.000066722 -0.000227438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781400 RMS 0.000181453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178742 RMS 0.000096642 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=-1.51D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6488D-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 --- 0.08262 0.13549 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19804 0.26185 0.26185 0.27611 Eigenvalues --- 0.47611 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.56820188D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48073 -0.69162 0.21089 Iteration 1 RMS(Cart)= 0.00055885 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28625 -0.00002 -0.00079 0.00051 -0.00029 2.28597 R2 2.28625 -0.00002 -0.00079 0.00050 -0.00029 2.28597 R3 2.28625 -0.00002 -0.00079 0.00051 -0.00029 2.28597 R4 3.15004 0.00010 0.00111 0.00057 0.00168 3.15172 R5 1.92516 -0.00015 -0.00048 -0.00002 -0.00050 1.92466 R6 1.92516 -0.00015 -0.00048 -0.00002 -0.00050 1.92466 R7 1.92516 -0.00015 -0.00048 -0.00002 -0.00050 1.92466 A1 1.98747 -0.00001 0.00001 0.00004 0.00005 1.98752 A2 1.98746 -0.00001 0.00001 0.00004 0.00005 1.98752 A3 1.82558 0.00002 -0.00002 -0.00005 -0.00006 1.82552 A4 1.98746 -0.00001 0.00001 0.00004 0.00005 1.98751 A5 1.82558 0.00002 -0.00002 -0.00005 -0.00006 1.82552 A6 1.82558 0.00002 -0.00002 -0.00005 -0.00006 1.82552 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 -1.04722 0.00000 0.00000 0.00002 0.00002 -1.04720 D2 1.04718 0.00000 0.00000 0.00002 0.00002 1.04720 D3 3.14157 0.00000 0.00000 0.00002 0.00003 -3.14159 D4 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D5 -1.04722 0.00000 0.00000 0.00002 0.00002 -1.04720 D6 1.04717 0.00000 0.00000 0.00003 0.00003 1.04720 D7 1.04718 0.00000 0.00000 0.00002 0.00002 1.04720 D8 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D9 -1.04722 0.00000 0.00000 0.00003 0.00003 -1.04719 Item Value Threshold Converged? Maximum Force 0.000179 0.000015 NO RMS Force 0.000097 0.000010 NO Maximum Displacement 0.001865 0.000060 NO RMS Displacement 0.000559 0.000040 NO Predicted change in Energy=-8.423621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000002 0.000017 -0.089221 2 1 0 0.469660 1.072325 -0.394023 3 1 0 -1.163483 -0.129387 -0.394011 4 1 0 0.693800 -0.942873 -0.394060 5 7 0 0.000030 -0.000008 1.578597 6 1 0 0.944798 0.105069 1.944222 7 1 0 -0.563347 0.765634 1.944261 8 1 0 -0.381339 -0.870742 1.944233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209682 0.000000 3 H 1.209682 2.027626 0.000000 4 H 1.209682 2.027625 2.027624 0.000000 5 N 1.667818 2.293835 2.293836 2.293837 0.000000 6 H 2.244677 2.574632 3.157080 2.574635 1.018484 7 H 2.244677 2.574633 2.574634 3.157081 1.018484 8 H 2.244677 3.157079 2.574634 2.574634 1.018484 6 7 8 6 H 0.000000 7 H 1.646465 0.000000 8 H 1.646465 1.646467 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 -0.936704 0.000000 0.000000 2 1 0 -1.241513 1.170322 -0.027714 3 1 0 -1.241514 -0.561161 1.027385 4 1 0 -1.241516 -0.609162 -0.999671 5 7 0 0.731114 0.000000 0.000000 6 1 0 1.096755 0.455672 -0.834254 7 1 0 1.096756 0.494649 0.811750 8 1 0 1.096755 -0.950321 0.022502 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5043585 17.5046268 17.5046230 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4418894518 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.916940 0.399024 0.000000 0.000000 Ang= 47.03 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246890684 A.U. after 7 cycles NFock= 7 Conv=0.91D-09 -V/T= 2.0104 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 0.000000241 0.000000202 0.000057700 2 1 0.000013730 0.000031647 -0.000009505 3 1 -0.000034816 -0.000003617 -0.000010102 4 1 0.000020815 -0.000027930 -0.000009920 5 7 0.000000469 0.000000002 0.000063161 6 1 0.000010457 0.000001056 -0.000030288 7 1 -0.000006430 0.000008554 -0.000030370 8 1 -0.000004466 -0.000009914 -0.000030677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063161 RMS 0.000024463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036468 RMS 0.000019073 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= -1.16D-06 DEPred=-8.42D-07 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-03 DXNew= 8.4853D-01 1.3049D-02 Trust test= 1.38D+00 RLast= 4.35D-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 --- 0.07986 0.10540 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20074 0.26185 0.26185 0.28798 Eigenvalues --- 0.47688 0.47688 0.48632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.49749081D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34478 -0.45570 0.13616 -0.02524 Iteration 1 RMS(Cart)= 0.00017447 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28597 0.00004 0.00017 -0.00001 0.00016 2.28613 R2 2.28597 0.00004 0.00017 0.00000 0.00017 2.28614 R3 2.28597 0.00004 0.00017 -0.00001 0.00017 2.28614 R4 3.15172 -0.00003 -0.00023 0.00000 -0.00023 3.15149 R5 1.92466 0.00000 -0.00004 0.00001 -0.00003 1.92463 R6 1.92466 0.00000 -0.00004 0.00002 -0.00003 1.92463 R7 1.92466 0.00000 -0.00004 0.00002 -0.00003 1.92463 A1 1.98752 0.00000 -0.00005 0.00001 -0.00004 1.98747 A2 1.98752 0.00000 -0.00005 0.00001 -0.00004 1.98747 A3 1.82552 0.00000 0.00007 -0.00002 0.00005 1.82557 A4 1.98751 0.00000 -0.00005 0.00001 -0.00004 1.98747 A5 1.82552 0.00000 0.00007 -0.00001 0.00005 1.82557 A6 1.82552 0.00000 0.00007 -0.00001 0.00005 1.82557 A7 1.93800 -0.00003 -0.00028 0.00000 -0.00028 1.93772 A8 1.93800 -0.00003 -0.00028 -0.00001 -0.00028 1.93771 A9 1.93800 -0.00003 -0.00028 -0.00001 -0.00029 1.93771 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 0.00001 -0.00002 -0.00001 -1.04721 D2 1.04720 0.00000 0.00001 -0.00002 -0.00001 1.04719 D3 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D4 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D5 -1.04720 0.00000 0.00001 -0.00002 -0.00001 -1.04721 D6 1.04720 0.00000 0.00001 -0.00002 -0.00001 1.04719 D7 1.04720 0.00000 0.00001 -0.00002 -0.00001 1.04719 D8 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D9 -1.04719 0.00000 0.00001 -0.00002 -0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.000036 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.000380 0.000060 NO RMS Displacement 0.000174 0.000040 NO Predicted change in Energy=-3.076684D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000002 0.000017 -0.089027 2 1 0 0.469682 1.072390 -0.393911 3 1 0 -1.163552 -0.129399 -0.393902 4 1 0 0.693846 -0.942927 -0.393950 5 7 0 0.000031 -0.000007 1.578672 6 1 0 0.944889 0.105073 1.944024 7 1 0 -0.563395 0.765710 1.944061 8 1 0 -0.381381 -0.870822 1.944032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209769 0.000000 3 H 1.209771 2.027745 0.000000 4 H 1.209771 2.027745 2.027746 0.000000 5 N 1.667699 2.293837 2.293843 2.293843 0.000000 6 H 2.244359 2.574385 3.156960 2.574383 1.018470 7 H 2.244358 2.574375 2.574389 3.156959 1.018469 8 H 2.244357 3.156953 2.574380 2.574388 1.018469 6 7 8 6 H 0.000000 7 H 1.646621 0.000000 8 H 1.646621 1.646622 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 -0.936578 0.000000 -0.000001 2 1 0 -1.241467 0.471198 -1.071707 3 1 0 -1.241475 0.692527 0.943922 4 1 0 -1.241474 -1.163725 0.127783 5 7 0 0.731121 0.000000 0.000000 6 1 0 1.096490 -0.562371 -0.766501 7 1 0 1.096487 0.944996 -0.103776 8 1 0 1.096485 -0.382626 0.870280 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935866 17.5070684 17.5070669 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4428578584 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.843813 0.536637 0.000000 0.000000 Ang= 64.91 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246890822 A.U. after 7 cycles NFock= 7 Conv=0.32D-09 -V/T= 2.0104 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 0.000000171 -0.000000226 -0.000001849 2 1 -0.000000012 0.000000317 -0.000000534 3 1 0.000000534 0.000000043 0.000000007 4 1 -0.000000242 0.000000133 0.000000139 5 7 -0.000000789 -0.000000125 0.000001091 6 1 0.000000470 0.000000091 0.000000287 7 1 -0.000000215 -0.000000045 0.000000135 8 1 0.000000083 -0.000000189 0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002237 RMS 0.000000524 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= -1.38D-08 DEPred=-3.08D-08 R= 4.49D-01 Trust test= 4.49D-01 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 --- 0.08063 0.10448 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.19099 0.25769 0.26185 0.26188 Eigenvalues --- 0.47688 0.47689 0.48016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.95169657D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.94316 0.07798 -0.02882 0.01038 -0.00271 Iteration 1 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 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 1.98748 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 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A9 1.93771 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 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 D2 1.04719 0.00000 0.00000 0.00001 0.00002 1.04720 D3 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D4 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D5 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 D6 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D7 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D8 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D9 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000018 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-2.871405D-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) 113.8738 -DE/DX = 0.0 ! ! A2 A(2,1,4) 113.8739 -DE/DX = 0.0 ! ! A3 A(2,1,5) 104.5973 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8738 -DE/DX = 0.0 ! ! A5 A(3,1,5) 104.5975 -DE/DX = 0.0 ! ! A6 A(4,1,5) 104.5975 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.023 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.0229 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.0228 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.8759 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.876 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.8761 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.0006 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 59.9994 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -180.0006 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -180.0006 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -60.0006 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 59.9995 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 59.9994 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -180.0006 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -60.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000002 0.000017 -0.089027 2 1 0 0.469682 1.072390 -0.393911 3 1 0 -1.163552 -0.129399 -0.393902 4 1 0 0.693846 -0.942927 -0.393950 5 7 0 0.000031 -0.000007 1.578672 6 1 0 0.944889 0.105073 1.944024 7 1 0 -0.563395 0.765710 1.944061 8 1 0 -0.381381 -0.870822 1.944032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209769 0.000000 3 H 1.209771 2.027745 0.000000 4 H 1.209771 2.027745 2.027746 0.000000 5 N 1.667699 2.293837 2.293843 2.293843 0.000000 6 H 2.244359 2.574385 3.156960 2.574383 1.018470 7 H 2.244358 2.574375 2.574389 3.156959 1.018469 8 H 2.244357 3.156953 2.574380 2.574388 1.018469 6 7 8 6 H 0.000000 7 H 1.646621 0.000000 8 H 1.646621 1.646622 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 -0.936578 0.000000 -0.000001 2 1 0 -1.241467 0.471198 -1.071707 3 1 0 -1.241475 0.692527 0.943922 4 1 0 -1.241474 -1.163725 0.127783 5 7 0 0.731121 0.000000 0.000000 6 1 0 1.096490 -0.562371 -0.766501 7 1 0 1.096487 0.944996 -0.103776 8 1 0 1.096485 -0.382626 0.870280 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935866 17.5070684 17.5070669 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -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 -- 2.72450 2.90679 2.90679 3.04080 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 3.582087 0.417381 0.417380 0.417381 0.182978 -0.017554 2 H 0.417381 0.766688 -0.020034 -0.020034 -0.027572 -0.001442 3 H 0.417380 -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 0.182978 -0.027572 -0.027571 -0.027571 6.475562 0.338533 6 H -0.017554 -0.001442 0.003405 -0.001442 0.338533 0.418940 7 H -0.017554 -0.001442 -0.001442 0.003405 0.338533 -0.021357 8 H -0.017554 0.003405 -0.001442 -0.001442 0.338533 -0.021357 7 8 1 B -0.017554 -0.017554 2 H -0.001442 0.003405 3 H -0.001442 -0.001442 4 H 0.003405 -0.001442 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 0.035455 2 H -0.116951 3 H -0.116951 4 H -0.116951 5 N -0.591424 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 -0.315398 5 N 0.315398 Electronic spatial extent (au): = 117.9156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3851 YYY= 1.5066 ZZZ= 0.5129 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= -1.5066 YYZ= -0.5129 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6753 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7419 YYYZ= 0.0000 ZZZX= 0.2526 ZZZY= 0.0000 XXYY= -23.5138 XXZZ= -23.5138 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.2526 ZZXY= -0.7419 N-N= 4.044285785840D+01 E-N=-2.729734497015D+02 KE= 8.236809679004D+01 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CKL211|28 -Feb-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultraf ine scf=conver=9||NH3BH3 optimisation||0,1|B,-0.0000019021,0.000016672 5,-0.0890266311|H,0.4696815282,1.0723898157,-0.3939105093|H,-1.1635521 098,-0.1293993631,-0.393901717|H,0.6938462285,-0.9429265009,-0.3939497 921|N,0.0000307943,-0.0000072591,1.5786722242|H,0.9448889379,0.1050734 346,1.9440235766|H,-0.5633947331,0.7657100256,1.9440607889|H,-0.381380 654,-0.8708215653,1.9440320497||Version=EM64W-G09RevD.01|State=1-A|HF= -83.2246891|RMSD=3.172e-010|RMSF=5.417e-007|Dipole=0.0000431,-0.000031 8,2.1892945|Quadrupole=0.1326028,0.1326087,-0.2652114,0.0000007,-0.000 0065,0.0000069|PG=C01 [X(B1H6N1)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 14:30:26 2014.