Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4860. 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 14-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\NH3BH3_OPT. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g geom=connectivity integral=grid=ultrafine scf= conver=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=6,11=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=6,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.8129 H -1.16397 -0.12701 -1.12323 H 0.47199 1.07154 -1.12323 N 0. 0. 0.6171 H -0.56892 0.77651 0.95283 H -0.38802 -0.88095 0.95283 H 0.69198 -0.94452 -1.12323 H 0.95694 0.10444 0.95283 Add virtual bond connecting atoms N4 and B1 Dist= 2.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2113 estimate D2E/DX2 ! ! R2 R(1,3) 1.2113 estimate D2E/DX2 ! ! R3 R(1,4) 1.43 estimate D2E/DX2 ! ! R4 R(1,7) 1.2113 estimate D2E/DX2 ! ! R5 R(4,5) 1.0195 estimate D2E/DX2 ! ! R6 R(4,6) 1.0195 estimate D2E/DX2 ! ! R7 R(4,8) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.6749 estimate D2E/DX2 ! ! A2 A(2,1,4) 104.8444 estimate D2E/DX2 ! ! A3 A(2,1,7) 113.6749 estimate D2E/DX2 ! ! A4 A(3,1,4) 104.8444 estimate D2E/DX2 ! ! A5 A(3,1,7) 113.6749 estimate D2E/DX2 ! ! A6 A(4,1,7) 104.8444 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.227 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.227 estimate D2E/DX2 ! ! A9 A(1,4,8) 109.227 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.7143 estimate D2E/DX2 ! ! A11 A(5,4,8) 109.7143 estimate D2E/DX2 ! ! A12 A(6,4,8) 109.7143 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -59.9987 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0013 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -179.9987 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0013 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -179.9987 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -59.9987 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -179.9987 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -59.9987 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 60.0013 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 0.000000 -0.812899 2 1 0 -1.163972 -0.127013 -1.123230 3 1 0 0.471990 1.071536 -1.123230 4 7 0 0.000000 0.000000 0.617101 5 1 0 -0.568919 0.776511 0.952830 6 1 0 -0.388019 -0.880954 0.952830 7 1 0 0.691982 -0.944523 -1.123230 8 1 0 0.956938 0.104443 0.952830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211309 0.000000 3 H 1.211309 2.028026 0.000000 4 N 1.430000 2.097550 2.097550 0.000000 5 H 2.011079 2.341040 2.341059 1.019486 0.000000 6 H 2.011079 2.341059 2.976887 1.019486 1.667308 7 H 1.211308 2.028026 2.028026 2.097550 2.976887 8 H 2.011079 2.976887 2.341040 1.019486 1.667308 6 7 8 6 H 0.000000 7 H 2.341040 0.000000 8 H 1.667308 2.341059 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.000000 0.000000 -0.798677 2 1 0 -0.127013 1.163972 -1.109008 3 1 0 1.071536 -0.471990 -1.109008 4 7 0 0.000000 0.000000 0.631323 5 1 0 0.776511 0.568919 0.967052 6 1 0 -0.880954 0.388019 0.967052 7 1 0 -0.944523 -0.691982 -1.109008 8 1 0 0.104443 -0.956938 0.967052 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7505253 22.3434848 22.3434848 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 43.2745774455 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= 30 RedAO= T EigKep= 8.01D-03 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=992673. 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) = -83.1702650030 A.U. after 11 cycles NFock= 11 Conv=0.60D-09 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41026 -6.65298 -0.98016 -0.57583 -0.57583 Alpha occ. eigenvalues -- -0.54480 -0.34446 -0.25939 -0.25939 Alpha virt. eigenvalues -- 0.02517 0.09256 0.09256 0.22018 0.22583 Alpha virt. eigenvalues -- 0.22583 0.28474 0.47523 0.47523 0.51885 Alpha virt. eigenvalues -- 0.71080 0.72290 0.72290 0.84740 0.84740 Alpha virt. eigenvalues -- 0.86133 0.92153 1.04970 1.08251 1.08251 Alpha virt. eigenvalues -- 1.55658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.673113 0.426772 0.426772 0.126747 -0.026849 -0.026849 2 H 0.426772 0.789838 -0.020285 -0.051112 -0.006419 -0.006418 3 H 0.426772 -0.020285 0.789838 -0.051112 -0.006418 0.007766 4 N 0.126747 -0.051112 -0.051112 6.807639 0.312287 0.312287 5 H -0.026849 -0.006419 -0.006418 0.312287 0.408794 -0.024099 6 H -0.026849 -0.006418 0.007766 0.312287 -0.024099 0.408794 7 H 0.426772 -0.020285 -0.020285 -0.051112 0.007766 -0.006419 8 H -0.026849 0.007766 -0.006419 0.312287 -0.024099 -0.024099 7 8 1 B 0.426772 -0.026849 2 H -0.020285 0.007766 3 H -0.020285 -0.006419 4 N -0.051112 0.312287 5 H 0.007766 -0.024099 6 H -0.006419 -0.024099 7 H 0.789838 -0.006418 8 H -0.006418 0.408794 Mulliken charges: 1 1 B 0.000371 2 H -0.119858 3 H -0.119858 4 N -0.717912 5 H 0.359038 6 H 0.359038 7 H -0.119858 8 H 0.359038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.359203 4 N 0.359203 Electronic spatial extent (au): = 104.9376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7892 Tot= 5.7892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6151 YY= -15.6151 ZZ= -16.8886 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4245 YY= 0.4245 ZZ= -0.8490 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5918 YYY= -1.7499 ZZZ= 16.4396 XYY= 0.5918 XXY= 1.7499 XXZ= 7.8274 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.8274 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8091 YYYY= -34.8091 ZZZZ= -87.4563 XXXY= 0.0000 XXXZ= -0.1318 YYYX= 0.0000 YYYZ= -0.3894 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6030 XXZZ= -20.7208 YYZZ= -20.7208 XXYZ= 0.3894 YYXZ= 0.1318 ZZXY= 0.0000 N-N= 4.327457744546D+01 E-N=-2.789881196412D+02 KE= 8.304510665228D+01 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 -0.000000001 0.000000000 -0.095611685 2 1 -0.001000921 -0.000109413 -0.009958276 3 1 0.000405707 0.000921523 -0.009958275 4 7 0.000000004 -0.000000001 0.101174420 5 1 -0.000006167 0.000008571 0.008104032 6 1 -0.000004342 -0.000009622 0.008104027 7 1 0.000595214 -0.000812111 -0.009958276 8 1 0.000010508 0.000001054 0.008104032 ------------------------------------------------------------------- Cartesian Forces: Max 0.101174420 RMS 0.028777470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125486511 RMS 0.024615847 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 --- 0.01824 0.06796 0.06796 0.07513 0.07513 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.23858 0.23858 0.23858 0.40989 Eigenvalues --- 0.44420 0.44420 0.44420 RFO step: Lambda=-4.08877985D-02 EMin= 1.82423839D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.09529628 RMS(Int)= 0.01111190 Iteration 2 RMS(Cart)= 0.01479577 RMS(Int)= 0.00105022 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00105022 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105022 ClnCor: largest displacement from symmetrization is 5.10D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28904 0.00352 0.00000 0.01158 0.01158 2.30062 R2 2.28904 0.00352 0.00000 0.01158 0.01158 2.30062 R3 2.70231 0.12549 0.00000 0.25552 0.25552 2.95783 R4 2.28904 0.00352 0.00000 0.01158 0.01158 2.30062 R5 1.92655 0.00268 0.00000 0.00507 0.00507 1.93162 R6 1.92655 0.00268 0.00000 0.00507 0.00507 1.93162 R7 1.92655 0.00268 0.00000 0.00507 0.00507 1.93162 A1 1.98400 -0.01049 0.00000 -0.04794 -0.05019 1.93381 A2 1.82988 0.01293 0.00000 0.05909 0.05696 1.88684 A3 1.98400 -0.01049 0.00000 -0.04794 -0.05019 1.93381 A4 1.82988 0.01293 0.00000 0.05909 0.05696 1.88684 A5 1.98400 -0.01049 0.00000 -0.04794 -0.05019 1.93381 A6 1.82988 0.01293 0.00000 0.05909 0.05696 1.88684 A7 1.90637 0.00743 0.00000 0.03397 0.03337 1.93974 A8 1.90637 0.00743 0.00000 0.03397 0.03337 1.93974 A9 1.90637 0.00743 0.00000 0.03397 0.03337 1.93974 A10 1.91488 -0.00737 0.00000 -0.03366 -0.03423 1.88065 A11 1.91488 -0.00737 0.00000 -0.03366 -0.03423 1.88065 A12 1.91488 -0.00737 0.00000 -0.03366 -0.03423 1.88065 D1 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D2 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D9 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 Item Value Threshold Converged? Maximum Force 0.125487 0.000015 NO RMS Force 0.024616 0.000010 NO Maximum Displacement 0.231454 0.000060 NO RMS Displacement 0.109546 0.000040 NO Predicted change in Energy=-2.214009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.867321 2 1 0 -1.150310 -0.125523 -1.245710 3 1 0 0.466449 1.058959 -1.245710 4 7 0 0.000000 0.000000 0.697893 5 1 0 -0.563460 0.769061 1.066520 6 1 0 -0.384297 -0.872501 1.066520 7 1 0 0.683861 -0.933436 -1.245710 8 1 0 0.947757 0.103440 1.066520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.217434 0.000000 3 H 1.217434 2.004222 0.000000 4 N 1.565214 2.261982 2.261982 0.000000 5 H 2.156081 2.547760 2.547776 1.022168 0.000000 6 H 2.156081 2.547776 3.130609 1.022168 1.651311 7 H 1.217434 2.004222 2.004222 2.261982 3.130609 8 H 2.156081 3.130609 2.547760 1.022168 1.651311 6 7 8 6 H 0.000000 7 H 2.547760 0.000000 8 H 1.651311 2.547776 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.000000 0.000000 -0.867937 2 1 0 -0.125523 1.150310 -1.246326 3 1 0 1.058959 -0.466449 -1.246326 4 7 0 0.000000 0.000000 0.697278 5 1 0 0.769061 0.563460 1.065905 6 1 0 -0.872501 0.384297 1.065905 7 1 0 -0.933436 -0.683861 -1.246326 8 1 0 0.103440 -0.947757 1.065905 --------------------------------------------------------------------- Rotational constants (GHZ): 74.3586929 18.9793170 18.9793170 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3258442128 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= 30 RedAO= T EigKep= 1.00D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\NH3BH3_OPT.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) 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=992673. 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) = -83.1905594851 A.U. after 12 cycles NFock= 12 Conv=0.16D-09 -V/T= 2.0052 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 0.000000005 0.000000001 -0.038465432 2 1 0.000325357 0.000035566 0.002933357 3 1 -0.000131879 -0.000299555 0.002933358 4 7 0.000000003 -0.000000008 0.034276142 5 1 -0.000625844 0.000854215 -0.001536927 6 1 -0.000426849 -0.000969101 -0.001536932 7 1 -0.000193485 0.000263991 0.002933362 8 1 0.001052692 0.000114890 -0.001536929 ------------------------------------------------------------------- Cartesian Forces: Max 0.038465432 RMS 0.010588966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029665355 RMS 0.005863964 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= -2.03D-02 DEPred=-2.21D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9957D-01 Trust test= 9.17D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01824 0.06477 0.06477 0.06982 0.06982 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18468 0.23858 0.23858 0.23946 0.36038 Eigenvalues --- 0.44420 0.44420 0.44422 RFO step: Lambda=-1.89136835D-03 EMin= 1.82423839D-02 Quartic linear search produced a step of 0.30675. Iteration 1 RMS(Cart)= 0.02335168 RMS(Int)= 0.00037148 Iteration 2 RMS(Cart)= 0.00011077 RMS(Int)= 0.00035667 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00035667 ClnCor: largest displacement from symmetrization is 1.17D-07 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30062 -0.00122 0.00355 -0.00855 -0.00500 2.29562 R2 2.30062 -0.00122 0.00355 -0.00855 -0.00500 2.29562 R3 2.95783 0.02967 0.07838 0.04101 0.11939 3.07721 R4 2.30062 -0.00122 0.00355 -0.00855 -0.00500 2.29562 R5 1.93162 0.00043 0.00155 0.00019 0.00175 1.93337 R6 1.93162 0.00043 0.00155 0.00019 0.00175 1.93337 R7 1.93162 0.00043 0.00155 0.00019 0.00175 1.93337 A1 1.93381 0.00309 -0.01539 0.03087 0.01470 1.94851 A2 1.88684 -0.00325 0.01747 -0.03256 -0.01580 1.87104 A3 1.93381 0.00309 -0.01539 0.03087 0.01470 1.94851 A4 1.88684 -0.00325 0.01747 -0.03256 -0.01580 1.87104 A5 1.93381 0.00309 -0.01539 0.03087 0.01470 1.94851 A6 1.88684 -0.00325 0.01747 -0.03256 -0.01580 1.87104 A7 1.93974 -0.00165 0.01024 -0.01708 -0.00704 1.93270 A8 1.93974 -0.00165 0.01024 -0.01708 -0.00704 1.93270 A9 1.93974 -0.00165 0.01024 -0.01708 -0.00704 1.93270 A10 1.88065 0.00175 -0.01050 0.01810 0.00741 1.88806 A11 1.88065 0.00175 -0.01050 0.01810 0.00741 1.88806 A12 1.88065 0.00175 -0.01050 0.01810 0.00741 1.88806 D1 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D2 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D9 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 Item Value Threshold Converged? Maximum Force 0.029665 0.000015 NO RMS Force 0.005864 0.000010 NO Maximum Displacement 0.068707 0.000060 NO RMS Displacement 0.023289 0.000040 NO Predicted change in Energy=-1.513882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.903680 2 1 0 -1.153597 -0.125882 -1.262953 3 1 0 0.467781 1.061985 -1.262953 4 7 0 0.000000 0.000000 0.724712 5 1 0 -0.565491 0.771834 1.086943 6 1 0 -0.385682 -0.875647 1.086943 7 1 0 0.685815 -0.936103 -1.262953 8 1 0 0.951173 0.103812 1.086943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.214787 0.000000 3 H 1.214787 2.009949 0.000000 4 N 1.628392 2.301618 2.301618 0.000000 5 H 2.208639 2.583364 2.583379 1.023093 0.000000 6 H 2.208639 2.583379 3.163040 1.023093 1.657264 7 H 1.214787 2.009949 2.009949 2.301618 3.163040 8 H 2.208639 3.163040 2.583364 1.023093 1.657264 6 7 8 6 H 0.000000 7 H 2.583364 0.000000 8 H 1.657264 2.583379 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.000000 0.000000 -0.905155 2 1 0 -0.125882 1.153597 -1.264428 3 1 0 1.061985 -0.467781 -1.264428 4 7 0 0.000000 0.000000 0.723237 5 1 0 0.771834 0.565491 1.085467 6 1 0 -0.875647 0.385682 1.085467 7 1 0 -0.936103 -0.685815 -1.264428 8 1 0 0.103812 -0.951173 1.085467 --------------------------------------------------------------------- Rotational constants (GHZ): 73.8909966 17.9492587 17.9492587 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.6708444241 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= 30 RedAO= T EigKep= 1.05D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\NH3BH3_OPT.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) 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=992673. 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) = -83.1931903758 A.U. after 10 cycles NFock= 10 Conv=0.68D-09 -V/T= 2.0061 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 0.000000002 0.000000004 -0.017890912 2 1 -0.000087235 -0.000009454 0.002973877 3 1 0.000035435 0.000080275 0.002973873 4 7 -0.000000003 -0.000000004 0.016384644 5 1 0.000223401 -0.000304951 -0.002471783 6 1 0.000152396 0.000345949 -0.002471785 7 1 0.000051801 -0.000070822 0.002973874 8 1 -0.000375799 -0.000040996 -0.002471786 ------------------------------------------------------------------- Cartesian Forces: Max 0.017890912 RMS 0.005139123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008969289 RMS 0.002558114 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.63D-03 DEPred=-1.51D-03 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.8005D-01 Trust test= 1.74D+00 RLast= 1.27D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01824 0.06544 0.06544 0.07132 0.07132 Eigenvalues --- 0.12385 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.23539 0.23858 0.23858 0.28877 Eigenvalues --- 0.44420 0.44420 0.44910 RFO step: Lambda=-7.76509760D-04 EMin= 1.82423839D-02 Quartic linear search produced a step of 0.87222. Iteration 1 RMS(Cart)= 0.01690581 RMS(Int)= 0.00073732 Iteration 2 RMS(Cart)= 0.00064803 RMS(Int)= 0.00045947 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00045947 ClnCor: largest displacement from symmetrization is 1.82D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29562 -0.00080 -0.00436 -0.00156 -0.00593 2.28969 R2 2.29562 -0.00080 -0.00436 -0.00156 -0.00593 2.28969 R3 3.07721 0.00897 0.10413 0.00406 0.10819 3.18541 R4 2.29562 -0.00080 -0.00436 -0.00156 -0.00593 2.28969 R5 1.93337 -0.00123 0.00152 -0.00537 -0.00385 1.92951 R6 1.93337 -0.00123 0.00152 -0.00537 -0.00385 1.92951 R7 1.93337 -0.00123 0.00152 -0.00537 -0.00385 1.92951 A1 1.94851 0.00328 0.01282 0.02000 0.03176 1.98027 A2 1.87104 -0.00359 -0.01378 -0.02193 -0.03659 1.83445 A3 1.94851 0.00328 0.01282 0.02000 0.03176 1.98027 A4 1.87104 -0.00359 -0.01378 -0.02193 -0.03659 1.83445 A5 1.94851 0.00328 0.01282 0.02000 0.03176 1.98027 A6 1.87104 -0.00359 -0.01378 -0.02193 -0.03659 1.83445 A7 1.93270 -0.00201 -0.00614 -0.01273 -0.01907 1.91363 A8 1.93270 -0.00201 -0.00614 -0.01273 -0.01907 1.91363 A9 1.93270 -0.00201 -0.00614 -0.01273 -0.01907 1.91363 A10 1.88806 0.00210 0.00647 0.01331 0.01957 1.90763 A11 1.88806 0.00210 0.00647 0.01331 0.01957 1.90763 A12 1.88806 0.00210 0.00647 0.01331 0.01957 1.90763 D1 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D2 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D9 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 Item Value Threshold Converged? Maximum Force 0.008969 0.000015 NO RMS Force 0.002558 0.000010 NO Maximum Displacement 0.071466 0.000060 NO RMS Displacement 0.016891 0.000040 NO Predicted change in Energy=-6.295314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.941498 2 1 0 -1.162881 -0.126895 -1.257260 3 1 0 0.471546 1.070532 -1.257260 4 7 0 0.000000 0.000000 0.744147 5 1 0 -0.568337 0.775719 1.087378 6 1 0 -0.387624 -0.880053 1.087378 7 1 0 0.691335 -0.943637 -1.257260 8 1 0 0.955960 0.104335 1.087378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211652 0.000000 3 H 1.211652 2.026125 0.000000 4 N 1.685645 2.318194 2.318194 0.000000 5 H 2.245236 2.581768 2.581782 1.021055 0.000000 6 H 2.245236 2.581782 3.168641 1.021055 1.665605 7 H 1.211652 2.026125 2.026125 2.318194 3.168641 8 H 2.245236 3.168641 2.581768 1.021055 1.665605 6 7 8 6 H 0.000000 7 H 2.581768 0.000000 8 H 1.665605 2.581782 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.000000 0.000000 -0.941047 2 1 0 -0.126895 1.162881 -1.256810 3 1 0 1.070532 -0.471546 -1.256810 4 7 0 0.000000 0.000000 0.744597 5 1 0 0.775719 0.568337 1.087829 6 1 0 -0.880053 0.387624 1.087829 7 1 0 -0.943637 -0.691335 -1.256810 8 1 0 0.104335 -0.955960 1.087829 --------------------------------------------------------------------- Rotational constants (GHZ): 72.8920362 17.2324804 17.2324804 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2187762873 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= 30 RedAO= T EigKep= 1.08D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\NH3BH3_OPT.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) 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=992673. 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) = -83.1941956952 A.U. after 10 cycles NFock= 10 Conv=0.95D-09 -V/T= 2.0064 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 -0.000000003 0.000000003 -0.000645042 2 1 -0.000005038 -0.000000480 0.000533206 3 1 0.000002106 0.000004607 0.000533203 4 7 -0.000000002 0.000000000 0.002319724 5 1 0.000358043 -0.000488800 -0.001091429 6 1 0.000244295 0.000554476 -0.001091430 7 1 0.000002938 -0.000004131 0.000533202 8 1 -0.000602338 -0.000065676 -0.001091433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319724 RMS 0.000686938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954569 RMS 0.000593721 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-03 DEPred=-6.30D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3617D-01 Trust test= 1.60D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01824 0.06726 0.06726 0.07472 0.07472 Eigenvalues --- 0.08502 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.23485 0.23858 0.23858 0.27721 Eigenvalues --- 0.44420 0.44420 0.44821 RFO step: Lambda=-3.26961084D-05 EMin= 1.82423839D-02 Quartic linear search produced a step of 0.08434. Iteration 1 RMS(Cart)= 0.00397428 RMS(Int)= 0.00004633 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00004441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004441 ClnCor: largest displacement from symmetrization is 6.21D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28969 -0.00013 -0.00050 -0.00009 -0.00059 2.28910 R2 2.28969 -0.00013 -0.00050 -0.00009 -0.00059 2.28910 R3 3.18541 -0.00095 0.00912 -0.00521 0.00392 3.18932 R4 2.28969 -0.00013 -0.00050 -0.00009 -0.00059 2.28910 R5 1.92951 -0.00094 -0.00032 -0.00193 -0.00226 1.92726 R6 1.92951 -0.00094 -0.00032 -0.00193 -0.00226 1.92726 R7 1.92951 -0.00094 -0.00032 -0.00193 -0.00226 1.92726 A1 1.98027 0.00058 0.00268 0.00124 0.00382 1.98409 A2 1.83445 -0.00070 -0.00309 -0.00151 -0.00467 1.82977 A3 1.98027 0.00058 0.00268 0.00124 0.00382 1.98409 A4 1.83445 -0.00070 -0.00309 -0.00151 -0.00467 1.82977 A5 1.98027 0.00058 0.00268 0.00124 0.00382 1.98409 A6 1.83445 -0.00070 -0.00309 -0.00151 -0.00467 1.82977 A7 1.91363 -0.00079 -0.00161 -0.00352 -0.00516 1.90847 A8 1.91363 -0.00079 -0.00161 -0.00352 -0.00516 1.90847 A9 1.91363 -0.00079 -0.00161 -0.00352 -0.00516 1.90847 A10 1.90763 0.00080 0.00165 0.00354 0.00516 1.91279 A11 1.90763 0.00080 0.00165 0.00354 0.00516 1.91279 A12 1.90763 0.00080 0.00165 0.00354 0.00516 1.91279 D1 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D2 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D9 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 Item Value Threshold Converged? Maximum Force 0.000955 0.000015 NO RMS Force 0.000594 0.000010 NO Maximum Displacement 0.008395 0.000060 NO RMS Displacement 0.003985 0.000040 NO Predicted change in Energy=-2.112007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.942607 2 1 0 -1.164034 -0.127020 -1.252818 3 1 0 0.472015 1.071593 -1.252818 4 7 0 0.000000 0.000000 0.745110 5 1 0 -0.568710 0.776226 1.082984 6 1 0 -0.387877 -0.880630 1.082984 7 1 0 0.692020 -0.944573 -1.252818 8 1 0 0.956587 0.104404 1.082984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211338 0.000000 3 H 1.211338 2.028134 0.000000 4 N 1.687717 2.315778 2.315778 0.000000 5 H 2.242538 2.574147 2.574164 1.019861 0.000000 6 H 2.242538 2.574164 3.163315 1.019861 1.666696 7 H 1.211338 2.028134 2.028134 2.315778 3.163315 8 H 2.242538 3.163315 2.574147 1.019861 1.666696 6 7 8 6 H 0.000000 7 H 2.574147 0.000000 8 H 1.666696 2.574164 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.000000 0.000000 -0.942231 2 1 0 -0.127020 1.164034 -1.252442 3 1 0 1.071593 -0.472015 -1.252442 4 7 0 0.000000 0.000000 0.745486 5 1 0 0.776226 0.568710 1.083360 6 1 0 -0.880630 0.387877 1.083360 7 1 0 -0.944573 -0.692020 -1.252442 8 1 0 0.104404 -0.956587 1.083360 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7674165 17.2404009 17.2404009 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2320619511 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= 30 RedAO= T EigKep= 1.07D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\NH3BH3_OPT.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) Keep R1 ints in memory in canonical form, NReq=992673. 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) = -83.1942221233 A.U. after 8 cycles NFock= 8 Conv=0.26D-09 -V/T= 2.0064 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 -0.000000003 0.000000003 0.000399177 2 1 0.000018105 0.000002039 0.000051221 3 1 -0.000007285 -0.000016695 0.000051219 4 7 -0.000000002 0.000000001 0.000431938 5 1 0.000068555 -0.000093686 -0.000328256 6 1 0.000046860 0.000106215 -0.000328256 7 1 -0.000010814 0.000014652 0.000051217 8 1 -0.000115415 -0.000012530 -0.000328260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431938 RMS 0.000173021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552834 RMS 0.000177515 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= -2.64D-05 DEPred=-2.11D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.2009D-02 Trust test= 1.25D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01824 0.06776 0.06776 0.07514 0.07514 Eigenvalues --- 0.08457 0.14699 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22097 0.23858 0.23858 0.24391 Eigenvalues --- 0.43592 0.44420 0.44420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.03599814D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25497 -0.25497 Iteration 1 RMS(Cart)= 0.00159953 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 ClnCor: largest displacement from symmetrization is 5.57D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28910 -0.00003 -0.00015 0.00006 -0.00009 2.28901 R2 2.28910 -0.00003 -0.00015 0.00006 -0.00009 2.28901 R3 3.18932 -0.00055 0.00100 -0.00347 -0.00248 3.18685 R4 2.28910 -0.00003 -0.00015 0.00006 -0.00009 2.28901 R5 1.92726 -0.00022 -0.00058 -0.00007 -0.00064 1.92662 R6 1.92726 -0.00022 -0.00058 -0.00007 -0.00064 1.92662 R7 1.92726 -0.00022 -0.00058 -0.00007 -0.00064 1.92662 A1 1.98409 0.00005 0.00097 -0.00086 0.00011 1.98420 A2 1.82977 -0.00006 -0.00119 0.00106 -0.00014 1.82963 A3 1.98409 0.00005 0.00097 -0.00086 0.00011 1.98420 A4 1.82977 -0.00006 -0.00119 0.00106 -0.00014 1.82963 A5 1.98409 0.00005 0.00097 -0.00086 0.00011 1.98420 A6 1.82977 -0.00006 -0.00119 0.00106 -0.00014 1.82963 A7 1.90847 -0.00026 -0.00131 -0.00059 -0.00191 1.90656 A8 1.90847 -0.00026 -0.00131 -0.00059 -0.00191 1.90656 A9 1.90847 -0.00026 -0.00131 -0.00059 -0.00191 1.90656 A10 1.91279 0.00026 0.00132 0.00059 0.00190 1.91469 A11 1.91279 0.00026 0.00132 0.00059 0.00190 1.91469 A12 1.91279 0.00026 0.00132 0.00059 0.00190 1.91469 D1 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04717 D2 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04717 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04717 D9 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 Item Value Threshold Converged? Maximum Force 0.000553 0.000015 NO RMS Force 0.000178 0.000010 NO Maximum Displacement 0.003668 0.000060 NO RMS Displacement 0.001600 0.000040 NO Predicted change in Energy=-2.418587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.941284 2 1 0 -1.164032 -0.127018 -1.251322 3 1 0 0.472015 1.071590 -1.251322 4 7 0 0.000000 0.000000 0.745123 5 1 0 -0.568903 0.776487 1.081043 6 1 0 -0.388006 -0.880928 1.081043 7 1 0 0.692017 -0.944572 -1.251322 8 1 0 0.956909 0.104441 1.081043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211292 0.000000 3 H 1.211292 2.028130 0.000000 4 N 1.686407 2.314498 2.314498 0.000000 5 H 2.239730 2.571075 2.571094 1.019522 0.000000 6 H 2.239730 2.571094 3.160995 1.019522 1.667258 7 H 1.211292 2.028130 2.028130 2.314498 3.160995 8 H 2.239730 3.160995 2.571075 1.019522 1.667258 6 7 8 6 H 0.000000 7 H 2.571075 0.000000 8 H 1.667258 2.571094 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.000000 0.000000 -0.941206 2 1 0 -0.127018 1.164032 -1.251245 3 1 0 1.071590 -0.472015 -1.251245 4 7 0 0.000000 0.000000 0.745201 5 1 0 0.776487 0.568903 1.081120 6 1 0 -0.880928 0.388006 1.081120 7 1 0 -0.944572 -0.692017 -1.251245 8 1 0 0.104441 -0.956909 1.081120 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7478160 17.2697814 17.2697814 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2530781215 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= 30 RedAO= T EigKep= 1.07D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\NH3BH3_OPT.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) Keep R1 ints in memory in canonical form, NReq=992673. 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) = -83.1942248399 A.U. after 7 cycles NFock= 7 Conv=0.58D-09 -V/T= 2.0063 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 -0.000000003 0.000000004 0.000164081 2 1 0.000000939 0.000000160 -0.000020593 3 1 -0.000000329 -0.000000889 -0.000020595 4 7 -0.000000002 0.000000001 0.000001126 5 1 0.000006973 -0.000009627 -0.000034473 6 1 0.000004853 0.000010854 -0.000034473 7 1 -0.000000603 0.000000725 -0.000020597 8 1 -0.000011827 -0.000001228 -0.000034476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164081 RMS 0.000036622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102296 RMS 0.000027063 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= -2.72D-06 DEPred=-2.42D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-03 DXNew= 8.4853D-01 1.6241D-02 Trust test= 1.12D+00 RLast= 5.41D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01824 0.06794 0.06794 0.07516 0.07516 Eigenvalues --- 0.08697 0.12513 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22566 0.23858 0.23858 0.24641 Eigenvalues --- 0.43474 0.44420 0.44420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.01115903D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30883 -0.38922 0.08039 Iteration 1 RMS(Cart)= 0.00024436 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 5.82D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28901 0.00000 0.00002 0.00003 0.00005 2.28906 R2 2.28901 0.00000 0.00002 0.00003 0.00005 2.28906 R3 3.18685 -0.00010 -0.00108 0.00001 -0.00107 3.18577 R4 2.28901 0.00000 0.00002 0.00003 0.00005 2.28906 R5 1.92662 -0.00002 -0.00002 -0.00004 -0.00006 1.92656 R6 1.92662 -0.00002 -0.00002 -0.00004 -0.00006 1.92656 R7 1.92662 -0.00002 -0.00002 -0.00004 -0.00006 1.92656 A1 1.98420 -0.00002 -0.00027 -0.00001 -0.00029 1.98391 A2 1.82963 0.00003 0.00033 0.00002 0.00035 1.82999 A3 1.98420 -0.00002 -0.00027 -0.00001 -0.00029 1.98391 A4 1.82963 0.00003 0.00033 0.00002 0.00035 1.82999 A5 1.98420 -0.00002 -0.00027 -0.00001 -0.00029 1.98391 A6 1.82963 0.00003 0.00033 0.00002 0.00035 1.82999 A7 1.90656 -0.00003 -0.00018 0.00001 -0.00017 1.90639 A8 1.90656 -0.00003 -0.00018 0.00001 -0.00017 1.90639 A9 1.90656 -0.00003 -0.00018 0.00001 -0.00017 1.90639 A10 1.91469 0.00003 0.00017 -0.00001 0.00016 1.91486 A11 1.91469 0.00003 0.00017 -0.00001 0.00016 1.91486 A12 1.91469 0.00003 0.00017 -0.00001 0.00016 1.91486 D1 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D2 1.04722 0.00000 0.00000 0.00000 0.00000 1.04723 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 1.04722 0.00000 0.00000 0.00000 0.00000 1.04723 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D9 1.04722 0.00000 0.00000 0.00000 0.00000 1.04723 Item Value Threshold Converged? Maximum Force 0.000102 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.000954 0.000060 NO RMS Displacement 0.000244 0.000040 NO Predicted change in Energy=-8.941506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.940778 2 1 0 -1.163948 -0.127008 -1.251236 3 1 0 0.471982 1.071512 -1.251236 4 7 0 0.000000 0.000000 0.745060 5 1 0 -0.568920 0.776507 1.080810 6 1 0 -0.388015 -0.880952 1.080810 7 1 0 0.691966 -0.944504 -1.251236 8 1 0 0.956934 0.104446 1.080810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211317 0.000000 3 H 1.211317 2.027983 0.000000 4 N 1.685839 2.314326 2.314326 0.000000 5 H 2.239074 2.570765 2.570786 1.019490 0.000000 6 H 2.239074 2.570786 3.160719 1.019490 1.667302 7 H 1.211317 2.027983 2.027983 2.314326 3.160719 8 H 2.239074 3.160719 2.570765 1.019490 1.667302 6 7 8 6 H 0.000000 7 H 2.570765 0.000000 8 H 1.667302 2.570786 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.000000 0.000000 -0.940792 2 1 0 -0.127008 1.163948 -1.251250 3 1 0 1.071512 -0.471982 -1.251250 4 7 0 0.000000 0.000000 0.745047 5 1 0 0.776507 0.568920 1.080796 6 1 0 -0.880952 0.388015 1.080796 7 1 0 -0.944504 -0.691966 -1.251250 8 1 0 0.104446 -0.956934 1.080796 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7525575 17.2780847 17.2780847 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2586056219 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= 30 RedAO= T EigKep= 1.07D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\NH3BH3_OPT.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) Keep R1 ints in memory in canonical form, NReq=992673. 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) = -83.1942249349 A.U. after 7 cycles NFock= 7 Conv=0.20D-09 -V/T= 2.0063 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 -0.000000003 0.000000004 -0.000000461 2 1 -0.000000422 0.000000005 -0.000000279 3 1 0.000000217 0.000000367 -0.000000281 4 7 -0.000000002 0.000000001 0.000002207 5 1 -0.000000173 0.000000138 -0.000000300 6 1 -0.000000031 -0.000000217 -0.000000300 7 1 0.000000211 -0.000000376 -0.000000283 8 1 0.000000203 0.000000078 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002207 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001303 RMS 0.000000348 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= -9.51D-08 DEPred=-8.94D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.01824 0.06795 0.06795 0.07512 0.07512 Eigenvalues --- 0.08069 0.12704 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21426 0.23858 0.23858 0.24193 Eigenvalues --- 0.43733 0.44420 0.44420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00636 -0.00937 0.00402 -0.00101 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.83D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28906 0.00000 0.00000 0.00000 0.00000 2.28906 R2 2.28906 0.00000 0.00000 0.00000 0.00000 2.28906 R3 3.18577 0.00000 0.00000 0.00001 0.00001 3.18578 R4 2.28906 0.00000 0.00000 0.00000 0.00000 2.28906 R5 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 R6 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 R7 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A1 1.98391 0.00000 0.00000 0.00000 0.00000 1.98392 A2 1.82999 0.00000 0.00000 0.00000 0.00000 1.82999 A3 1.98391 0.00000 0.00000 0.00000 0.00000 1.98392 A4 1.82999 0.00000 0.00000 0.00000 0.00000 1.82999 A5 1.98391 0.00000 0.00000 0.00000 0.00000 1.98392 A6 1.82999 0.00000 0.00000 0.00000 0.00000 1.82999 A7 1.90639 0.00000 0.00000 0.00000 0.00000 1.90639 A8 1.90639 0.00000 0.00000 0.00000 0.00000 1.90639 A9 1.90639 0.00000 0.00000 0.00000 0.00000 1.90639 A10 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A11 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A12 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 D1 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D2 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D4 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D6 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D8 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D9 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.168720D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2113 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2113 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6858 -DE/DX = 0.0 ! ! R4 R(1,7) 1.2113 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0195 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0195 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0195 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.6699 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.8505 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.6699 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.8505 -DE/DX = 0.0 ! ! A5 A(3,1,7) 113.6699 -DE/DX = 0.0 ! ! A6 A(4,1,7) 104.8505 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.2281 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2281 -DE/DX = 0.0 ! ! A9 A(1,4,8) 109.2281 -DE/DX = 0.0 ! ! A10 A(5,4,6) 109.7132 -DE/DX = 0.0 ! ! A11 A(5,4,8) 109.7132 -DE/DX = 0.0 ! ! A12 A(6,4,8) 109.7132 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.9984 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0016 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -179.9984 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0016 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9984 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -59.9984 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -179.9984 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -59.9984 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 60.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.940778 2 1 0 -1.163948 -0.127008 -1.251236 3 1 0 0.471982 1.071512 -1.251236 4 7 0 0.000000 0.000000 0.745060 5 1 0 -0.568920 0.776507 1.080810 6 1 0 -0.388015 -0.880952 1.080810 7 1 0 0.691966 -0.944504 -1.251236 8 1 0 0.956934 0.104446 1.080810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211317 0.000000 3 H 1.211317 2.027983 0.000000 4 N 1.685839 2.314326 2.314326 0.000000 5 H 2.239074 2.570765 2.570786 1.019490 0.000000 6 H 2.239074 2.570786 3.160719 1.019490 1.667302 7 H 1.211317 2.027983 2.027983 2.314326 3.160719 8 H 2.239074 3.160719 2.570765 1.019490 1.667302 6 7 8 6 H 0.000000 7 H 2.570765 0.000000 8 H 1.667302 2.570786 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.000000 0.000000 -0.940792 2 1 0 -0.127008 1.163948 -1.251250 3 1 0 1.071512 -0.471982 -1.251250 4 7 0 0.000000 0.000000 0.745047 5 1 0 0.776507 0.568920 1.080796 6 1 0 -0.880952 0.388015 1.080796 7 1 0 -0.944504 -0.691966 -1.251250 8 1 0 0.104446 -0.956934 1.080796 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7525575 17.2780847 17.2780847 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40625 -6.67032 -0.95120 -0.55499 -0.55499 Alpha occ. eigenvalues -- -0.49987 -0.34436 -0.26649 -0.26649 Alpha virt. eigenvalues -- 0.02559 0.10358 0.10358 0.18217 0.22360 Alpha virt. eigenvalues -- 0.22360 0.24979 0.46525 0.46525 0.49972 Alpha virt. eigenvalues -- 0.69079 0.71637 0.71637 0.81483 0.86005 Alpha virt. eigenvalues -- 0.86005 0.92002 1.03867 1.07283 1.07283 Alpha virt. eigenvalues -- 1.49463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.643123 0.418457 0.418457 0.096944 -0.012296 -0.012296 2 H 0.418457 0.765471 -0.024352 -0.030650 -0.002003 -0.002003 3 H 0.418457 -0.024352 0.765471 -0.030650 -0.002003 0.003098 4 N 0.096944 -0.030650 -0.030650 6.847648 0.311443 0.311443 5 H -0.012296 -0.002003 -0.002003 0.311443 0.395359 -0.022885 6 H -0.012296 -0.002003 0.003098 0.311443 -0.022885 0.395359 7 H 0.418457 -0.024352 -0.024352 -0.030650 0.003098 -0.002003 8 H -0.012296 0.003098 -0.002003 0.311443 -0.022885 -0.022885 7 8 1 B 0.418457 -0.012296 2 H -0.024352 0.003098 3 H -0.024352 -0.002003 4 N -0.030650 0.311443 5 H 0.003098 -0.022885 6 H -0.002003 -0.022885 7 H 0.765471 -0.002003 8 H -0.002003 0.395359 Mulliken charges: 1 1 B 0.041451 2 H -0.103666 3 H -0.103666 4 N -0.786972 5 H 0.352173 6 H 0.352173 7 H -0.103666 8 H 0.352173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.269548 4 N 0.269548 Electronic spatial extent (au): = 118.9919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6792 Tot= 5.6792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6400 YY= -15.6400 ZZ= -16.3493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2364 YY= 0.2364 ZZ= -0.4728 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5385 YYY= -1.5922 ZZZ= 18.3572 XYY= 0.5385 XXY= 1.5922 XXZ= 8.2908 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.2908 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4306 YYYY= -34.4306 ZZZZ= -108.6057 XXXY= 0.0000 XXXZ= -0.2097 YYYX= 0.0000 YYYZ= -0.6197 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4769 XXZZ= -23.8765 YYZZ= -23.8765 XXYZ= 0.6197 YYXZ= 0.2097 ZZXY= 0.0000 N-N= 4.025860562194D+01 E-N=-2.728515829068D+02 KE= 8.267084937836D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G|B1H6N1|SNH12|14-Nov-2 014|0||# opt=tight b3lyp/6-31g geom=connectivity integral=grid=ultrafi ne scf=conver=9||Title Card Required||0,1|B,0.,0.,-0.9407784912|H,-1.1 639476175,-0.1270077894,-1.2512360564|H,0.4719818367,1.0715121001,-1.2 512360564|N,0.,0.,0.7450604588|H,-0.5689196639,0.7765065882,1.08080954 33|H,-0.3880145996,-0.8809521758,1.0808095433|H,0.6919657808,-0.944504 3108,-1.2512360564|H,0.9569342635,0.1044455876,1.0808095433||Version=E M64W-G09RevD.01|State=1-A|HF=-83.1942249|RMSD=1.973e-010|RMSF=5.116e-0 07|Dipole=0.,0.,2.2343822|Quadrupole=0.1757635,0.1757635,-0.351527,0., 0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 15:56:39 2014.