Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5916. 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 23-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\lks11\Desktop\inorg computation\NH3BH3\LKS_NH3BH3_OPT_631G _DP_2.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 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 H 0.76863 -0.15682 -0.00003 H 0.76882 -1.91336 -1.01411 H 0.7688 -1.91335 1.01408 H 3.10715 -2.27852 0.00001 H 3.10729 -0.85236 -0.82338 H 3.10727 -0.85235 0.82338 B 1.07362 -1.32777 -0.00002 N 2.74176 -1.32773 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 estimate D2E/DX2 ! ! R2 R(2,7) 1.21 estimate D2E/DX2 ! ! R3 R(3,7) 1.21 estimate D2E/DX2 ! ! R4 R(4,8) 1.0186 estimate D2E/DX2 ! ! R5 R(5,8) 1.0186 estimate D2E/DX2 ! ! R6 R(6,8) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8797 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8797 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5976 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8727 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5908 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5908 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8729 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8729 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0204 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8692 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0303 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0303 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9998 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0009 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0005 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9965 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0028 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9958 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9962 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9955 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0032 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 1 0 0.768627 -0.156819 -0.000025 2 1 0 0.768818 -1.913363 -1.014111 3 1 0 0.768799 -1.913350 1.014082 4 1 0 3.107153 -2.278523 0.000013 5 1 0 3.107290 -0.852361 -0.823378 6 1 0 3.107274 -0.852346 0.823378 7 5 0 1.073620 -1.327773 -0.000015 8 7 0 2.741760 -1.327728 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028255 0.000000 3 H 2.028254 2.028193 0.000000 4 H 3.157583 2.574801 2.574798 0.000000 5 H 2.575079 2.574987 3.157609 1.646788 0.000000 6 H 2.575077 3.157610 2.574988 1.646788 1.646756 7 B 1.210022 1.210046 1.210045 2.244812 2.244940 8 N 2.294402 2.294317 2.294317 1.018589 1.018597 6 7 8 6 H 0.000000 7 B 2.244940 0.000000 8 N 1.018596 1.668140 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4667259 17.4986186 17.4984744 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345681465 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 off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889319 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26701 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18565 0.22062 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76065 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29434 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40169 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020035 -0.020036 0.003399 -0.001438 -0.001438 2 H -0.020035 0.766733 -0.020044 -0.001438 -0.001439 0.003400 3 H -0.020036 -0.020044 0.766732 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.418947 -0.021354 -0.021354 5 H -0.001438 -0.001439 0.003400 -0.021354 0.418967 -0.021359 6 H -0.001438 0.003400 -0.001439 -0.021354 -0.021359 0.418967 7 B 0.417350 0.417340 0.417340 -0.017535 -0.017531 -0.017531 8 N -0.027544 -0.027549 -0.027549 0.338493 0.338484 0.338484 7 8 1 H 0.417350 -0.027544 2 H 0.417340 -0.027549 3 H 0.417340 -0.027549 4 H -0.017535 0.338493 5 H -0.017531 0.338484 6 H -0.017531 0.338484 7 B 3.582073 0.182829 8 N 0.182829 6.475962 Mulliken charges: 1 1 H -0.116944 2 H -0.116967 3 H -0.116967 4 H 0.302281 5 H 0.302270 6 H 0.302270 7 B 0.035666 8 N -0.591609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315212 8 N 0.315212 Electronic spatial extent (au): = 474.4557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5647 Y= 0.0002 Z= 0.0001 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2670 YY= -15.5754 ZZ= -15.5752 XY= -7.3881 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5615 YY= -7.2808 ZZ= -7.2806 XY= -7.3881 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2866 YYY= 60.4490 ZZZ= 0.0005 XYY= -13.3949 XXY= -8.3192 XXZ= 0.0002 XZZ= -23.2046 YZZ= 22.2723 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.5940 YYYY= -190.5943 ZZZZ= -34.2963 XXXY= 14.9920 XXXZ= 0.0002 YYYX= 75.4202 YYYZ= -0.0010 ZZZX= 0.0004 ZZZY= -0.0006 XXYY= -42.8288 XXZZ= -53.8734 YYZZ= -43.1183 XXYZ= -0.0003 YYXZ= 0.0004 ZZXY= 34.7949 N-N= 4.043456814651D+01 E-N=-2.729557616037D+02 KE= 8.236640055986D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036178 -0.000111974 -0.000000023 2 1 0.000034278 0.000063010 0.000100089 3 1 0.000034195 0.000062869 -0.000099857 4 1 -0.000039951 0.000093385 0.000000015 5 1 -0.000048270 -0.000050996 0.000080357 6 1 -0.000048150 -0.000050898 -0.000080103 7 5 0.000002111 -0.000013993 -0.000000194 8 7 0.000029609 0.000008598 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111974 RMS 0.000057113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122957 RMS 0.000056349 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05428 0.06603 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19626 0.23946 0.23946 0.23948 Eigenvalues --- 0.44563 0.44563 0.44564 RFO step: Lambda=-3.20623895D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028223 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28661 -0.00012 0.00000 -0.00049 -0.00049 2.28612 R2 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R3 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R4 1.92485 -0.00010 0.00000 -0.00023 -0.00023 1.92463 R5 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R6 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R7 3.15233 -0.00011 0.00000 -0.00054 -0.00054 3.15178 A1 1.98758 0.00000 0.00000 0.00001 0.00001 1.98758 A2 1.98758 0.00000 0.00000 0.00001 0.00001 1.98758 A3 1.82557 -0.00001 0.00000 -0.00009 -0.00009 1.82549 A4 1.98745 0.00001 0.00000 0.00008 0.00008 1.98753 A5 1.82545 0.00000 0.00000 -0.00002 -0.00002 1.82544 A6 1.82545 0.00000 0.00000 -0.00002 -0.00002 1.82544 A7 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A8 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A9 1.93767 0.00000 0.00000 -0.00001 -0.00001 1.93766 A10 1.88267 0.00001 0.00000 0.00009 0.00009 1.88276 A11 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93778 A12 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93778 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D3 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D4 -1.04714 0.00000 0.00000 -0.00003 -0.00003 -1.04717 D5 1.04725 0.00000 0.00000 -0.00004 -0.00004 1.04720 D6 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D7 1.04713 0.00000 0.00000 0.00004 0.00004 1.04717 D8 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D9 -1.04725 0.00000 0.00000 0.00005 0.00005 -1.04721 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.000545 0.000006 NO RMS Displacement 0.000282 0.000004 NO Predicted change in Energy=-1.603119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.768915 -0.157072 -0.000026 2 1 0 0.769047 -1.913226 -1.013908 3 1 0 0.769028 -1.913212 1.013880 4 1 0 3.106961 -2.278413 0.000012 5 1 0 3.107021 -0.852413 -0.823302 6 1 0 3.107005 -0.852400 0.823303 7 5 0 1.073755 -1.327797 -0.000015 8 7 0 2.741607 -1.327731 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027815 0.000000 3 H 2.027815 2.027788 0.000000 4 H 3.156983 2.574341 2.574341 0.000000 5 H 2.574494 2.574447 3.157015 1.646609 0.000000 6 H 2.574494 3.157015 2.574447 1.646609 1.646605 7 B 1.209762 1.209774 1.209774 2.244458 2.244540 8 N 2.293896 2.293863 2.293863 1.018468 1.018471 6 7 8 6 H 0.000000 7 B 2.244540 0.000000 8 N 1.018471 1.667852 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4914200 17.5049799 17.5049305 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4414766515 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 off. 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\lks11\Desktop\inorg computation\NH3BH3\LKS_NH3BH3_OPT_631G_DP_2.chk" B after Tr= -0.000049 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890994 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007364 -0.000002013 -0.000000003 2 1 -0.000007581 0.000004170 0.000003048 3 1 -0.000007579 0.000004163 -0.000003033 4 1 -0.000000616 -0.000001300 0.000000006 5 1 -0.000004773 0.000000081 -0.000001134 6 1 -0.000004761 0.000000071 0.000001142 7 5 0.000044342 -0.000004548 -0.000000017 8 7 -0.000011669 -0.000000624 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044342 RMS 0.000010000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021819 RMS 0.000006677 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.67D-07 DEPred=-1.60D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06588 0.06603 Eigenvalues --- 0.15363 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16103 0.18596 0.23932 0.23946 0.24741 Eigenvalues --- 0.44554 0.44563 0.45151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.12999622D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04649 -0.04649 Iteration 1 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28612 0.00000 -0.00002 0.00001 -0.00001 2.28611 R2 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R3 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R4 1.92463 0.00000 -0.00001 0.00001 0.00000 1.92462 R5 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R6 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R7 3.15178 -0.00002 -0.00003 -0.00010 -0.00013 3.15166 A1 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A2 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A3 1.82549 0.00001 0.00000 0.00006 0.00006 1.82554 A4 1.98753 -0.00001 0.00000 -0.00004 -0.00004 1.98749 A5 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 A6 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 A7 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A8 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A9 1.93766 0.00000 0.00000 0.00001 0.00001 1.93767 A10 1.88276 0.00001 0.00000 0.00002 0.00003 1.88279 A11 1.93778 -0.00001 0.00000 -0.00004 -0.00004 1.93774 A12 1.93778 -0.00001 0.00000 -0.00004 -0.00004 1.93774 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04722 0.00000 0.00000 -0.00001 -0.00001 1.04721 D4 -1.04717 0.00000 0.00000 -0.00001 -0.00002 -1.04719 D5 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04720 D6 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D7 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D8 3.14154 0.00000 0.00000 0.00002 0.00002 3.14157 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.990182D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.768922 -0.157105 -0.000027 2 1 0 0.769029 -1.913201 -1.013885 3 1 0 0.769009 -1.913187 1.013858 4 1 0 3.106976 -2.278416 0.000011 5 1 0 3.106989 -0.852410 -0.823307 6 1 0 3.106973 -0.852397 0.823309 7 5 0 1.073829 -1.327806 -0.000015 8 7 0 2.741613 -1.327740 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027753 0.000000 3 H 2.027753 2.027743 0.000000 4 H 3.156969 2.574367 2.574367 0.000000 5 H 2.574451 2.574424 3.156988 1.646617 0.000000 6 H 2.574450 3.156988 2.574424 1.646617 1.646616 7 B 1.209756 1.209762 1.209762 2.244403 2.244449 8 N 2.293883 2.293866 2.293866 1.018467 1.018467 6 7 8 6 H 0.000000 7 B 2.244449 0.000000 8 N 1.018467 1.667784 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935553 17.5058808 17.5058627 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421767109 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 off. 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\lks11\Desktop\inorg computation\NH3BH3\LKS_NH3BH3_OPT_631G_DP_2.chk" B after Tr= 0.000035 -0.000009 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891048 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002823 0.000003731 0.000000000 2 1 -0.000003281 -0.000000536 -0.000002756 3 1 -0.000003279 -0.000000533 0.000002753 4 1 0.000001219 -0.000001747 0.000000000 5 1 -0.000000603 0.000001025 -0.000001934 6 1 -0.000000604 0.000001022 0.000001929 7 5 0.000022265 -0.000001403 0.000000003 8 7 -0.000012894 -0.000001560 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022265 RMS 0.000005554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012882 RMS 0.000003174 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.42D-09 DEPred=-3.99D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.29D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05358 0.05428 0.06367 0.06603 Eigenvalues --- 0.09661 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16088 0.18702 0.23942 0.23946 0.26774 Eigenvalues --- 0.44563 0.44569 0.45849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.35664289D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.62163 -0.64353 0.02190 Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28611 0.00000 0.00000 0.00002 0.00002 2.28613 R2 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R3 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R4 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15166 -0.00001 -0.00007 -0.00006 -0.00013 3.15153 A1 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A2 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A3 1.82554 0.00000 0.00004 -0.00001 0.00003 1.82557 A4 1.98749 0.00000 -0.00002 0.00001 -0.00002 1.98748 A5 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 A6 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 A7 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A8 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A9 1.93767 0.00000 0.00001 0.00002 0.00002 1.93769 A10 1.88279 0.00000 0.00002 0.00000 0.00001 1.88280 A11 1.93774 0.00000 -0.00002 0.00000 -0.00003 1.93771 A12 1.93774 0.00000 -0.00002 0.00000 -0.00003 1.93771 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D3 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D4 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D6 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D7 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D8 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.317893D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.768947 -0.157110 -0.000027 2 1 0 0.769027 -1.913192 -1.013885 3 1 0 0.769008 -1.913177 1.013858 4 1 0 3.106984 -2.278419 0.000011 5 1 0 3.106952 -0.852406 -0.823312 6 1 0 3.106937 -0.852394 0.823313 7 5 0 1.073885 -1.327814 -0.000015 8 7 0 2.741601 -1.327750 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027744 0.000000 4 H 3.156955 2.574377 2.574377 0.000000 5 H 2.574394 2.574389 3.156963 1.646625 0.000000 6 H 2.574394 3.156963 2.574389 1.646625 1.646625 7 B 1.209766 1.209768 1.209768 2.244357 2.244369 8 N 2.293852 2.293851 2.293851 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244369 0.000000 8 N 1.018468 1.667715 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4936068 17.5068440 17.5068403 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427406875 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 off. 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\lks11\Desktop\inorg computation\NH3BH3\LKS_NH3BH3_OPT_631G_DP_2.chk" B after Tr= 0.000017 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891063 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000104 0.000001364 0.000000001 2 1 -0.000000517 -0.000000542 -0.000001040 3 1 -0.000000517 -0.000000541 0.000001036 4 1 0.000001420 -0.000000396 -0.000000001 5 1 0.000001259 0.000000220 -0.000000453 6 1 0.000001258 0.000000221 0.000000451 7 5 0.000002435 0.000000441 0.000000004 8 7 -0.000005234 -0.000000766 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005234 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001459 RMS 0.000000747 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= -1.46D-09 DEPred=-1.32D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.72D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.05274 0.05428 0.06355 0.06602 Eigenvalues --- 0.09112 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.16537 0.19548 0.23929 0.23946 0.24079 Eigenvalues --- 0.44563 0.44568 0.44720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.56401265D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.18559 -0.26746 0.07772 0.00415 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00001 0.00000 0.00001 2.28613 R2 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R3 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 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 3.15153 0.00000 -0.00001 0.00000 -0.00001 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 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 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A8 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A9 1.93769 0.00000 0.00000 0.00001 0.00001 1.93771 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.331936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.768950 -0.157108 -0.000027 2 1 0 0.769024 -1.913193 -1.013887 3 1 0 0.769005 -1.913178 1.013860 4 1 0 3.106991 -2.278418 0.000011 5 1 0 3.106952 -0.852406 -0.823310 6 1 0 3.106936 -0.852394 0.823312 7 5 0 1.073888 -1.327815 -0.000015 8 7 0 2.741596 -1.327752 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027747 0.000000 4 H 3.156959 2.574387 2.574387 0.000000 5 H 2.574391 2.574392 3.156965 1.646623 0.000000 6 H 2.574391 3.156965 2.574392 1.646623 1.646622 7 B 1.209769 1.209771 1.209771 2.244360 2.244366 8 N 2.293848 2.293851 2.293851 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244366 0.000000 8 N 1.018469 1.667708 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935212 17.5069211 17.5069183 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427645665 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 off. 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\lks11\Desktop\inorg computation\NH3BH3\LKS_NH3BH3_OPT_631G_DP_2.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891063 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000278 0.000000150 0.000000000 2 1 -0.000000027 0.000000082 0.000000024 3 1 -0.000000027 0.000000082 -0.000000025 4 1 0.000000490 -0.000000201 0.000000000 5 1 0.000000532 -0.000000072 -0.000000104 6 1 0.000000532 -0.000000072 0.000000104 7 5 0.000000055 0.000000276 0.000000000 8 7 -0.000001834 -0.000000246 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000231 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= -6.00D-11 DEPred=-4.33D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.70D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00230 0.05152 0.05428 0.06411 0.06602 Eigenvalues --- 0.08564 0.12594 0.16000 0.16000 0.16001 Eigenvalues --- 0.16115 0.19146 0.23943 0.23946 0.26129 Eigenvalues --- 0.44303 0.44563 0.44617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.20872420D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.61433 -0.68229 0.07932 -0.00783 -0.00353 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 2.28614 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 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 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93771 0.00000 0.00001 0.00000 0.00001 1.93771 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.041343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.768951 -0.157107 -0.000027 2 1 0 0.769023 -1.913193 -1.013887 3 1 0 0.769003 -1.913178 1.013860 4 1 0 3.106994 -2.278417 0.000011 5 1 0 3.106952 -0.852406 -0.823309 6 1 0 3.106937 -0.852394 0.823311 7 5 0 1.073887 -1.327815 -0.000015 8 7 0 2.741593 -1.327752 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027747 0.000000 4 H 3.156960 2.574391 2.574391 0.000000 5 H 2.574390 2.574394 3.156966 1.646622 0.000000 6 H 2.574390 3.156966 2.574394 1.646622 1.646620 7 B 1.209769 1.209771 1.209771 2.244363 2.244366 8 N 2.293846 2.293849 2.293849 1.018470 1.018470 6 7 8 6 H 0.000000 7 B 2.244366 0.000000 8 N 1.018470 1.667706 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935714 17.5069386 17.5069374 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427723394 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 off. 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\lks11\Desktop\inorg computation\NH3BH3\LKS_NH3BH3_OPT_631G_DP_2.chk" B after Tr= -0.000002 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891063 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000158 0.000000126 0.000000000 2 1 -0.000000072 0.000000147 0.000000022 3 1 -0.000000072 0.000000147 -0.000000021 4 1 -0.000000092 -0.000000127 0.000000000 5 1 0.000000057 -0.000000160 0.000000018 6 1 0.000000057 -0.000000160 -0.000000017 7 5 -0.000000037 0.000000121 0.000000000 8 7 0.000000000 -0.000000094 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000160 RMS 0.000000092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000014 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= -5.85D-12 DEPred=-6.04D-12 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.23D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.05136 0.05428 0.06355 0.06602 Eigenvalues --- 0.08483 0.10569 0.16000 0.16000 0.16002 Eigenvalues --- 0.16113 0.19179 0.23942 0.23946 0.25457 Eigenvalues --- 0.44442 0.44563 0.44607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26264378D-14. DidBck=F Rises=F RFO-DIIS coefs: 1.03500 -0.03454 -0.00458 0.00642 -0.00230 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 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 2.28614 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 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 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.596803D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8738 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8738 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5974 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8738 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5975 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5975 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.876 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.876 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0228 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8758 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.023 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.023 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.768951 -0.157107 -0.000027 2 1 0 0.769023 -1.913193 -1.013887 3 1 0 0.769003 -1.913178 1.013860 4 1 0 3.106994 -2.278417 0.000011 5 1 0 3.106952 -0.852406 -0.823309 6 1 0 3.106937 -0.852394 0.823311 7 5 0 1.073887 -1.327815 -0.000015 8 7 0 2.741593 -1.327752 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027747 0.000000 4 H 3.156960 2.574391 2.574391 0.000000 5 H 2.574390 2.574394 3.156966 1.646622 0.000000 6 H 2.574390 3.156966 2.574394 1.646622 1.646620 7 B 1.209769 1.209771 1.209771 2.244363 2.244366 8 N 2.293846 2.293849 2.293849 1.018470 1.018470 6 7 8 6 H 0.000000 7 B 2.244366 0.000000 8 N 1.018470 1.667706 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935714 17.5069386 17.5069374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766687 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418940 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418940 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418940 7 B 0.417381 0.417381 0.417381 -0.017554 -0.017554 -0.017554 8 N -0.027571 -0.027571 -0.027571 0.338532 0.338532 0.338532 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017554 0.338532 5 H -0.017554 0.338532 6 H -0.017554 0.338532 7 B 3.582087 0.182976 8 N 0.182976 6.475567 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035456 8 N -0.591427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315395 8 N 0.315395 Electronic spatial extent (au): = 474.4209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0002 Z= 0.0001 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2665 YY= -15.5741 ZZ= -15.5735 XY= -7.3882 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5602 YY= -7.2804 ZZ= -7.2798 XY= -7.3882 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2957 YYY= 60.4451 ZZZ= 0.0005 XYY= -13.3945 XXY= -8.3196 XXZ= 0.0002 XZZ= -23.2040 YZZ= 22.2700 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.6094 YYYY= -190.5754 ZZZZ= -34.2848 XXXY= 14.9990 XXXZ= 0.0002 YYYX= 75.4219 YYYZ= -0.0009 ZZZX= 0.0005 ZZZY= -0.0006 XXYY= -42.8218 XXZZ= -53.8678 YYZZ= -43.1115 XXYZ= -0.0003 YYXZ= 0.0004 ZZXY= 34.7934 N-N= 4.044277233937D+01 E-N=-2.729732743814D+02 KE= 8.236808775147D+01 1|1| IMPERIAL COLLEGE-CHWS-119|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|LKS11|23- Jan-2014|0||# opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine||nh3bh3 optimisation||0,1|H,0.7689509178,-0.1571073276,-0.0 00026563|H,0.7690228347,-1.9131932535,-1.0138871948|H,0.7690034839,-1. 9131783505,1.0138598832|H,3.1069940931,-2.2784167328,0.000011348|H,3.1 069523582,-0.8524062194,-0.8233093716|H,3.1069366447,-0.8523941025,0.8 233110805|B,1.0738873024,-1.327814776,-0.0000150483|N,2.7415933651,-1. 3277522378,0.000000866||Version=EM64W-G09RevD.01|HF=-83.2246891|RMSD=6 .694e-009|RMSF=9.191e-008|Dipole=2.189294,0.0000818,0.0000209|Quadrupo le=10.825133,-5.4127682,-5.4123647,-5.4929468,0.0000503,-0.0000524|PG= C01 [X(B1H6N1)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 19:45:26 2014.