Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4684. 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 06-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\INORGANIC\06. Association ene rgies\NH3BH3_OPT_6-31.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- NH3BH3 optimisation 6-31(d.p) ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.5889 1.4083 0. H -1.5891 -0.159 -0.9049 H -1.5892 -0.1591 0.9049 H 0.702 -0.6814 0.0001 H 0.7015 0.8859 -0.905 H 0.7015 0.8859 0.9049 N -1.1938 0.3633 0. B 0.3065 0.3633 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1172 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1172 estimate D2E/DX2 ! ! R4 R(4,8) 1.1171 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1171 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.1914 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1931 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7109 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.1952 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7238 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7277 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.2018 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1944 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7355 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1992 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7052 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7067 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9945 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9953 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9926 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0123 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9978 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9858 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9966 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9932 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0053 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 -1.588900 1.408300 0.000000 2 1 0 -1.589100 -0.159000 -0.904900 3 1 0 -1.589200 -0.159100 0.904900 4 1 0 0.702000 -0.681400 0.000100 5 1 0 0.701500 0.885900 -0.905000 6 1 0 0.701500 0.885900 0.904900 7 7 0 -1.193800 0.363300 0.000000 8 5 0 0.306500 0.363300 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809772 0.000000 3 H 1.809858 1.809800 0.000000 4 H 3.100817 2.518147 2.518146 0.000000 5 H 2.517510 2.517670 3.100818 1.809872 0.000000 6 H 2.517475 3.100652 2.517803 1.809722 1.809900 7 N 1.117197 1.117096 1.117178 2.164591 2.164324 8 B 2.164386 2.164472 2.164584 1.117058 1.117211 6 7 8 6 H 0.000000 7 N 2.164282 0.000000 8 B 1.117130 1.500300 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.061880 0.574121 0.873112 2 1 0 -1.062078 0.469116 -0.933611 3 1 0 -1.062192 -1.043119 0.060633 4 1 0 1.229013 -0.574090 -0.872880 5 1 0 1.228526 1.043262 -0.060595 6 1 0 1.228511 -0.469001 0.933788 7 7 0 -0.666783 -0.000019 -0.000038 8 5 0 0.833517 -0.000031 -0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5475047 20.0975846 20.0971509 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7266453367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 5.69D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.1836757697 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43761 -6.62437 -0.92389 -0.52662 -0.52660 Alpha occ. eigenvalues -- -0.51883 -0.36532 -0.25521 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06730 0.06733 0.23254 0.24781 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45127 0.45128 0.49987 Alpha virt. eigenvalues -- 0.67091 0.69322 0.69327 0.73650 0.75663 Alpha virt. eigenvalues -- 0.75666 0.86743 0.97680 0.97681 1.13696 Alpha virt. eigenvalues -- 1.20114 1.20116 1.43830 1.58541 1.58549 Alpha virt. eigenvalues -- 1.78208 1.94174 1.94189 1.95621 2.01266 Alpha virt. eigenvalues -- 2.01277 2.12758 2.25393 2.25400 2.34311 Alpha virt. eigenvalues -- 2.45713 2.45730 2.57994 2.68561 2.73387 Alpha virt. eigenvalues -- 2.73396 2.87487 2.87495 2.94154 3.25560 Alpha virt. eigenvalues -- 3.25564 3.28267 3.48934 3.48946 3.63269 Alpha virt. eigenvalues -- 4.07176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454182 -0.021389 -0.021385 0.005354 -0.003238 -0.003241 2 H -0.021389 0.454210 -0.021389 -0.003235 -0.003238 0.005360 3 H -0.021385 -0.021389 0.454235 -0.003234 0.005360 -0.003236 4 H 0.005354 -0.003235 -0.003234 0.747929 -0.017983 -0.017995 5 H -0.003238 -0.003238 0.005360 -0.017983 0.748138 -0.017992 6 H -0.003241 0.005360 -0.003236 -0.017995 -0.017992 0.748099 7 N 0.321691 0.321667 0.321646 -0.028887 -0.028932 -0.028928 8 B -0.033115 -0.033107 -0.033104 0.422662 0.422607 0.422630 7 8 1 H 0.321691 -0.033115 2 H 0.321667 -0.033107 3 H 0.321646 -0.033104 4 H -0.028887 0.422662 5 H -0.028932 0.422607 6 H -0.028928 0.422630 7 N 6.403018 0.250695 8 B 0.250695 3.638100 Mulliken charges: 1 1 H 0.301141 2 H 0.301120 3 H 0.301107 4 H -0.104611 5 H -0.104721 6 H -0.104697 7 N -0.531970 8 B -0.057369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371398 8 B -0.371398 Electronic spatial extent (au): = 109.4392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= -0.0001 Z= -0.0001 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1929 YY= -14.9503 ZZ= -14.9502 XY= -0.0003 XZ= -0.0003 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8285 YY= 0.4142 ZZ= 0.4142 XY= -0.0003 XZ= -0.0003 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6014 YYY= -1.9172 ZZZ= -0.3377 XYY= -7.5300 XXY= -0.0009 XXZ= -0.0005 XZZ= -7.5293 YZZ= 1.9164 YYZ= 0.3370 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6012 YYYY= -31.3573 ZZZZ= -31.3531 XXXY= 0.0002 XXXZ= 0.0006 YYYX= 1.1901 YYYZ= 0.0005 ZZZX= 0.2084 ZZZY= 0.0008 XXYY= -20.6869 XXZZ= -20.6870 YYZZ= -10.4514 XXYZ= 0.0001 YYXZ= -0.2098 ZZXY= -1.1917 N-N= 4.172664533667D+01 E-N=-2.756651690888D+02 KE= 8.241600945550D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015271403 -0.058083132 0.000000979 2 1 0.015262067 0.029010450 0.050261418 3 1 0.015282180 0.029036362 -0.050283750 4 1 0.011221493 -0.052347202 -0.000001330 5 1 0.011207739 0.026125262 -0.045255324 6 1 0.011223470 0.026161135 0.045292534 7 7 -0.096484566 0.000019775 0.000018748 8 5 0.017016213 0.000077350 -0.000033276 ------------------------------------------------------------------- Cartesian Forces: Max 0.096484566 RMS 0.034758499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059732033 RMS 0.028230283 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 --- 0.00894 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31848 0.31850 0.31852 0.31857 Eigenvalues --- 0.31860 0.31864 0.32346 RFO step: Lambda=-6.01012232D-02 EMin= 8.94304155D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059280 RMS(Int)= 0.00109897 Iteration 2 RMS(Cart)= 0.00154971 RMS(Int)= 0.00020255 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11120 -0.05973 0.00000 -0.11680 -0.11680 1.99439 R2 2.11101 -0.05968 0.00000 -0.11667 -0.11667 1.99434 R3 2.11116 -0.05971 0.00000 -0.11676 -0.11676 1.99440 R4 2.11093 0.05293 0.00000 0.10346 0.10346 2.21439 R5 2.11122 0.05284 0.00000 0.10334 0.10334 2.21456 R6 2.11107 0.05290 0.00000 0.10342 0.10342 2.21449 R7 2.83516 0.05067 0.00000 0.09780 0.09780 2.93296 A1 1.88830 -0.00660 0.00000 -0.02219 -0.02240 1.86590 A2 1.88833 -0.00660 0.00000 -0.02221 -0.02241 1.86592 A3 1.93227 0.00632 0.00000 0.02125 0.02103 1.95330 A4 1.88836 -0.00660 0.00000 -0.02220 -0.02240 1.86596 A5 1.93250 0.00632 0.00000 0.02125 0.02103 1.95352 A6 1.93256 0.00631 0.00000 0.02122 0.02100 1.95357 A7 1.88848 0.00845 0.00000 0.02841 0.02802 1.91650 A8 1.88835 0.00846 0.00000 0.02845 0.02806 1.91641 A9 1.93270 -0.00813 0.00000 -0.02736 -0.02774 1.90496 A10 1.88843 0.00843 0.00000 0.02837 0.02799 1.91642 A11 1.93217 -0.00806 0.00000 -0.02710 -0.02748 1.90469 A12 1.93220 -0.00806 0.00000 -0.02711 -0.02749 1.90471 D1 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D2 -1.04712 -0.00001 0.00000 -0.00005 -0.00005 -1.04717 D3 1.04707 0.00000 0.00000 0.00002 0.00002 1.04709 D4 -1.04741 0.00000 0.00000 0.00002 0.00002 -1.04739 D5 1.04716 -0.00001 0.00000 -0.00004 -0.00004 1.04712 D6 3.14134 0.00001 0.00000 0.00004 0.00004 3.14138 D7 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D8 -3.14147 -0.00001 0.00000 -0.00004 -0.00004 -3.14151 D9 -1.04729 0.00001 0.00000 0.00004 0.00004 -1.04725 Item Value Threshold Converged? Maximum Force 0.059732 0.000450 NO RMS Force 0.028230 0.000300 NO Maximum Displacement 0.124518 0.001800 NO RMS Displacement 0.060112 0.001200 NO Predicted change in Energy=-3.072853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.609948 1.342408 0.000008 2 1 0 -1.610101 -0.126113 -0.847899 3 1 0 -1.610155 -0.126179 0.847873 4 1 0 0.720430 -0.743612 0.000088 5 1 0 0.720100 0.916997 -0.958820 6 1 0 0.720107 0.917034 0.958749 7 7 0 -1.215993 0.363305 0.000000 8 5 0 0.336060 0.363360 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695730 0.000000 3 H 1.695766 1.695771 0.000000 4 H 3.127642 2.555732 2.555698 0.000000 5 H 2.555279 2.555430 3.127690 1.917583 0.000000 6 H 2.555246 3.127620 2.555525 1.917493 1.917569 7 N 1.055387 1.055359 1.055389 2.230471 2.230329 8 B 2.178412 2.178546 2.178598 1.171806 1.171894 6 7 8 6 H 0.000000 7 N 2.230314 0.000000 8 B 1.171856 1.552053 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.082064 0.518874 0.830294 2 1 0 -1.082275 0.459655 -0.864402 3 1 0 -1.082328 -0.978429 0.034238 4 1 0 1.248233 -0.586753 -0.938730 5 1 0 1.247967 1.106481 -0.038685 6 1 0 1.247975 -0.519638 0.977588 7 7 0 -0.688148 -0.000015 -0.000023 8 5 0 0.863905 -0.000018 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5278960 19.1463615 19.1461420 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3767249472 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.05D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\INORGANIC\06. Association energies\NH3BH3_OPT_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.011552 -0.000013 0.000003 Ang= -1.32 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2156684033 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008842133 -0.024595090 -0.000000420 2 1 0.008844705 0.012287660 0.021280630 3 1 0.008858442 0.012297045 -0.021298904 4 1 0.000944954 -0.020452938 -0.000000051 5 1 0.000952160 0.010200480 -0.017679545 6 1 0.000949749 0.010215944 0.017692010 7 7 -0.054470982 0.000003899 0.000020613 8 5 0.025078839 0.000043000 -0.000014333 ------------------------------------------------------------------- Cartesian Forces: Max 0.054470982 RMS 0.016955292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027925701 RMS 0.012298980 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= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00894 0.05713 0.05715 0.06207 0.06209 Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28453 0.31851 0.31852 0.31857 Eigenvalues --- 0.31861 0.31990 0.34153 RFO step: Lambda=-1.86895929D-03 EMin= 8.94304156D-03 Quartic linear search produced a step of 0.70812. Iteration 1 RMS(Cart)= 0.04357856 RMS(Int)= 0.00174920 Iteration 2 RMS(Cart)= 0.00177427 RMS(Int)= 0.00085109 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00085108 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99439 -0.02612 -0.08271 -0.00710 -0.08981 1.90458 R2 1.99434 -0.02610 -0.08261 -0.00711 -0.08972 1.90462 R3 1.99440 -0.02612 -0.08268 -0.00716 -0.08984 1.90456 R4 2.21439 0.01963 0.07326 -0.01243 0.06083 2.27522 R5 2.21456 0.01960 0.07317 -0.01243 0.06074 2.27530 R6 2.21449 0.01961 0.07323 -0.01246 0.06078 2.27526 R7 2.93296 0.02793 0.06925 0.03628 0.10553 3.03849 A1 1.86590 -0.00097 -0.01586 0.02012 0.00411 1.87001 A2 1.86592 -0.00097 -0.01587 0.02017 0.00416 1.87008 A3 1.95330 0.00090 0.01489 -0.01845 -0.00371 1.94959 A4 1.86596 -0.00096 -0.01586 0.02018 0.00417 1.87013 A5 1.95352 0.00089 0.01489 -0.01860 -0.00387 1.94966 A6 1.95357 0.00088 0.01487 -0.01863 -0.00392 1.94965 A7 1.91650 0.00642 0.01984 0.03065 0.04853 1.96503 A8 1.91641 0.00643 0.01987 0.03065 0.04856 1.96497 A9 1.90496 -0.00653 -0.01964 -0.03114 -0.05248 1.85248 A10 1.91642 0.00642 0.01982 0.03071 0.04858 1.96500 A11 1.90469 -0.00648 -0.01946 -0.03094 -0.05209 1.85260 A12 1.90471 -0.00650 -0.01946 -0.03109 -0.05225 1.85246 D1 3.14151 0.00000 0.00001 -0.00014 -0.00013 3.14137 D2 -1.04717 -0.00001 -0.00004 -0.00016 -0.00019 -1.04736 D3 1.04709 0.00000 0.00002 -0.00005 -0.00004 1.04705 D4 -1.04739 0.00000 0.00002 -0.00014 -0.00012 -1.04751 D5 1.04712 0.00000 -0.00003 -0.00015 -0.00018 1.04694 D6 3.14138 0.00000 0.00002 -0.00004 -0.00002 3.14136 D7 1.04716 0.00000 0.00002 -0.00019 -0.00017 1.04699 D8 -3.14151 -0.00001 -0.00003 -0.00021 -0.00023 3.14144 D9 -1.04725 0.00000 0.00003 -0.00010 -0.00008 -1.04733 Item Value Threshold Converged? Maximum Force 0.027926 0.000450 NO RMS Force 0.012299 0.000300 NO Maximum Displacement 0.093482 0.001800 NO RMS Displacement 0.043714 0.001200 NO Predicted change in Energy=-8.224647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.606149 1.299725 0.000089 2 1 0 -1.606139 -0.104761 -0.811013 3 1 0 -1.606087 -0.104934 0.810920 4 1 0 0.709279 -0.793081 0.000140 5 1 0 0.709290 0.941652 -1.001677 6 1 0 0.709160 0.941821 1.001553 7 7 0 -1.233377 0.363334 0.000011 8 5 0 0.374523 0.363443 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621871 0.000000 3 H 1.621885 1.621933 0.000000 4 H 3.121065 2.548120 2.547907 0.000000 5 H 2.548139 2.548047 3.121189 2.003231 0.000000 6 H 2.547878 3.121112 2.548020 2.003175 2.003230 7 N 1.007863 1.007881 1.007849 2.260798 2.260926 8 B 2.190819 2.190877 2.190849 1.203997 1.204038 6 7 8 6 H 0.000000 7 N 2.260793 0.000000 8 B 1.204017 1.607900 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.080992 0.314646 0.881966 2 1 0 -1.081064 0.606542 -0.713422 3 1 0 -1.081041 -0.921104 -0.168478 4 1 0 1.234293 -0.388853 -1.089223 5 1 0 1.234440 1.137707 0.207907 6 1 0 1.234275 -0.748942 0.881322 7 7 0 -0.708284 -0.000001 -0.000005 8 5 0 0.899616 0.000003 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4816170 18.4339199 18.4337544 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2019770641 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\INORGANIC\06. Association energies\NH3BH3_OPT_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994184 -0.107691 -0.000007 0.000010 Ang= -12.36 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2234697765 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002690841 0.009981348 0.000011971 2 1 -0.002677575 -0.004995326 -0.008629634 3 1 -0.002680451 -0.005005738 0.008655846 4 1 -0.000286900 -0.003464665 -0.000010716 5 1 -0.000322537 0.001728216 -0.002985061 6 1 -0.000299002 0.001730403 0.002991703 7 7 -0.005336777 0.000026738 -0.000038276 8 5 0.014294082 -0.000000976 0.000004167 ------------------------------------------------------------------- Cartesian Forces: Max 0.014294082 RMS 0.004956280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013385643 RMS 0.004424077 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= -7.80D-03 DEPred=-8.22D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4564D-01 Trust test= 9.49D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00894 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25168 0.31851 0.31852 0.31857 Eigenvalues --- 0.31861 0.32661 0.45659 RFO step: Lambda=-1.64496636D-03 EMin= 8.94304244D-03 Quartic linear search produced a step of -0.01634. Iteration 1 RMS(Cart)= 0.01457628 RMS(Int)= 0.00014312 Iteration 2 RMS(Cart)= 0.00018061 RMS(Int)= 0.00005183 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90458 0.01027 0.00147 0.01903 0.02050 1.92509 R2 1.90462 0.01026 0.00147 0.01899 0.02046 1.92507 R3 1.90456 0.01028 0.00147 0.01906 0.02052 1.92508 R4 2.27522 0.00325 -0.00099 0.01931 0.01831 2.29354 R5 2.27530 0.00322 -0.00099 0.01921 0.01822 2.29352 R6 2.27526 0.00324 -0.00099 0.01926 0.01827 2.29353 R7 3.03849 0.01339 -0.00172 0.05239 0.05067 3.08916 A1 1.87001 0.00114 -0.00007 0.00597 0.00589 1.87590 A2 1.87008 0.00114 -0.00007 0.00590 0.00582 1.87589 A3 1.94959 -0.00105 0.00006 -0.00538 -0.00534 1.94426 A4 1.87013 0.00114 -0.00007 0.00585 0.00577 1.87590 A5 1.94966 -0.00106 0.00006 -0.00550 -0.00545 1.94421 A6 1.94965 -0.00106 0.00006 -0.00555 -0.00550 1.94415 A7 1.96503 0.00141 -0.00079 0.01325 0.01234 1.97737 A8 1.96497 0.00141 -0.00079 0.01330 0.01239 1.97736 A9 1.85248 -0.00161 0.00086 -0.01519 -0.01443 1.83805 A10 1.96500 0.00141 -0.00079 0.01327 0.01235 1.97735 A11 1.85260 -0.00165 0.00085 -0.01545 -0.01470 1.83790 A12 1.85246 -0.00162 0.00085 -0.01525 -0.01450 1.83795 D1 3.14137 0.00000 0.00000 0.00006 0.00006 3.14143 D2 -1.04736 0.00000 0.00000 0.00001 0.00002 -1.04734 D3 1.04705 -0.00001 0.00000 -0.00005 -0.00004 1.04701 D4 -1.04751 0.00001 0.00000 0.00019 0.00019 -1.04732 D5 1.04694 0.00001 0.00000 0.00014 0.00015 1.04709 D6 3.14136 0.00000 0.00000 0.00008 0.00009 3.14144 D7 1.04699 0.00000 0.00000 0.00006 0.00006 1.04705 D8 3.14144 0.00000 0.00000 0.00001 0.00002 3.14146 D9 -1.04733 -0.00001 0.00000 -0.00005 -0.00004 -1.04737 Item Value Threshold Converged? Maximum Force 0.013386 0.000450 NO RMS Force 0.004424 0.000300 NO Maximum Displacement 0.034669 0.001800 NO RMS Displacement 0.014516 0.001200 NO Predicted change in Energy=-8.275297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.613525 1.311867 0.000052 2 1 0 -1.613436 -0.110838 -0.821479 3 1 0 -1.613417 -0.110951 0.821387 4 1 0 0.713400 -0.807185 0.000107 5 1 0 0.713213 0.948677 -1.013818 6 1 0 0.713239 0.948837 1.013757 7 7 0 -1.241842 0.363382 -0.000021 8 5 0 0.392869 0.363412 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642864 0.000000 3 H 1.642864 1.642867 0.000000 4 H 3.147215 2.563994 2.563848 0.000000 5 H 2.563894 2.563760 3.147062 2.027584 0.000000 6 H 2.563829 3.147129 2.563880 2.027585 2.027575 7 N 1.018711 1.018705 1.018710 2.278859 2.278727 8 B 2.219276 2.219240 2.219201 1.213687 1.213678 6 7 8 6 H 0.000000 7 N 2.278781 0.000000 8 B 1.213685 1.634711 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089677 0.944108 -0.090987 2 1 0 -1.089624 -0.550904 -0.772120 3 1 0 -1.089564 -0.393274 0.863167 4 1 0 1.237224 -1.165179 0.112476 5 1 0 1.237032 0.485217 -1.065356 6 1 0 1.237108 0.680057 0.952835 7 7 0 -0.718005 -0.000007 0.000001 8 5 0 0.916707 0.000004 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6341367 17.9774267 17.9774140 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7241771859 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\INORGANIC\06. Association energies\NH3BH3_OPT_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.788702 0.614776 -0.000001 -0.000025 Ang= 75.87 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2244525026 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000260829 0.000466095 -0.000002826 2 1 0.000238346 -0.000231651 -0.000410253 3 1 0.000241824 -0.000237066 0.000397962 4 1 -0.000737724 0.001134565 0.000004771 5 1 -0.000712258 -0.000563264 0.000978766 6 1 -0.000719680 -0.000566237 -0.000977110 7 7 -0.007339563 -0.000001688 0.000023565 8 5 0.008768226 -0.000000754 -0.000014876 ------------------------------------------------------------------- Cartesian Forces: Max 0.008768226 RMS 0.002389179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006598564 RMS 0.001351515 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.83D-04 DEPred=-8.28D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2540D+00 2.3452D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00894 0.05807 0.05808 0.06878 0.06878 Eigenvalues --- 0.11252 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21353 0.31851 0.31852 0.31857 Eigenvalues --- 0.31861 0.37454 0.45706 RFO step: Lambda=-2.02850037D-04 EMin= 8.94304974D-03 Quartic linear search produced a step of 0.27393. Iteration 1 RMS(Cart)= 0.00676062 RMS(Int)= 0.00005850 Iteration 2 RMS(Cart)= 0.00004423 RMS(Int)= 0.00004432 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92509 0.00034 0.00562 -0.00544 0.00018 1.92526 R2 1.92507 0.00035 0.00560 -0.00536 0.00024 1.92531 R3 1.92508 0.00034 0.00562 -0.00541 0.00021 1.92529 R4 2.29354 -0.00129 0.00502 -0.00393 0.00108 2.29462 R5 2.29352 -0.00128 0.00499 -0.00387 0.00112 2.29464 R6 2.29353 -0.00128 0.00501 -0.00388 0.00113 2.29466 R7 3.08916 0.00660 0.01388 0.02585 0.03973 3.12889 A1 1.87590 0.00039 0.00161 0.00235 0.00395 1.87985 A2 1.87589 0.00039 0.00159 0.00245 0.00404 1.87993 A3 1.94426 -0.00037 -0.00146 -0.00235 -0.00382 1.94044 A4 1.87590 0.00038 0.00158 0.00234 0.00391 1.87981 A5 1.94421 -0.00035 -0.00149 -0.00219 -0.00370 1.94052 A6 1.94415 -0.00035 -0.00151 -0.00214 -0.00366 1.94049 A7 1.97737 0.00045 0.00338 0.00418 0.00746 1.98482 A8 1.97736 0.00045 0.00339 0.00410 0.00739 1.98475 A9 1.83805 -0.00056 -0.00395 -0.00513 -0.00917 1.82888 A10 1.97735 0.00044 0.00338 0.00408 0.00736 1.98472 A11 1.83790 -0.00052 -0.00403 -0.00477 -0.00888 1.82901 A12 1.83795 -0.00054 -0.00397 -0.00497 -0.00903 1.82893 D1 3.14143 0.00000 0.00002 -0.00016 -0.00014 3.14129 D2 -1.04734 0.00000 0.00000 -0.00009 -0.00008 -1.04742 D3 1.04701 0.00000 -0.00001 -0.00005 -0.00006 1.04695 D4 -1.04732 -0.00001 0.00005 -0.00026 -0.00020 -1.04752 D5 1.04709 0.00000 0.00004 -0.00018 -0.00014 1.04695 D6 3.14144 0.00000 0.00002 -0.00014 -0.00012 3.14132 D7 1.04705 0.00000 0.00002 -0.00023 -0.00021 1.04684 D8 3.14146 0.00000 0.00000 -0.00015 -0.00015 3.14131 D9 -1.04737 0.00000 -0.00001 -0.00012 -0.00013 -1.04750 Item Value Threshold Converged? Maximum Force 0.006599 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.024777 0.001800 NO RMS Displacement 0.006740 0.001200 NO Predicted change in Energy=-1.409719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.617884 1.313323 0.000126 2 1 0 -1.617895 -0.111542 -0.822778 3 1 0 -1.617850 -0.111813 0.822631 4 1 0 0.715962 -0.810573 0.000184 5 1 0 0.716007 0.950376 -1.016808 6 1 0 0.715934 0.950623 1.016662 7 7 0 -1.249755 0.363353 0.000002 8 5 0 0.405980 0.363453 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645421 0.000000 3 H 1.645457 1.645409 0.000000 4 H 3.155594 2.571536 2.571257 0.000000 5 H 2.571562 2.571462 3.155736 2.033523 0.000000 6 H 2.571304 3.155708 2.571568 2.033480 2.033471 7 N 1.018804 1.018832 1.018821 2.289573 2.289698 8 B 2.235684 2.235760 2.235737 1.214260 1.214271 6 7 8 6 H 0.000000 7 N 2.289632 0.000000 8 B 1.214282 1.655735 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.094247 0.867099 0.388156 2 1 0 -1.094367 -0.097360 -0.944972 3 1 0 -1.094330 -0.769692 0.556808 4 1 0 1.239430 -1.071740 -0.479384 5 1 0 1.239620 0.951013 -0.688391 6 1 0 1.239537 0.120646 1.167813 7 7 0 -0.726193 0.000013 0.000008 8 5 0 0.929542 -0.000011 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2851159 17.6687513 17.6686119 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5176928005 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\INORGANIC\06. Association energies\NH3BH3_OPT_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966783 -0.255597 0.000005 0.000028 Ang= -29.62 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2246397211 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000192620 0.000002321 0.000009320 2 1 0.000217622 0.000006081 0.000009488 3 1 0.000197954 0.000004773 -0.000002453 4 1 -0.000464433 0.001723177 -0.000006209 5 1 -0.000475783 -0.000863335 0.001492447 6 1 -0.000483993 -0.000863228 -0.001500025 7 7 -0.002825997 -0.000003816 -0.000026271 8 5 0.003642010 -0.000005971 0.000023702 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642010 RMS 0.001136320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002217801 RMS 0.000725488 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 1.2540D+00 1.3682D-01 Trust test= 1.33D+00 RLast= 4.56D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00894 0.05845 0.05845 0.06965 0.06966 Eigenvalues --- 0.09132 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16235 0.19507 0.31851 0.31852 0.31857 Eigenvalues --- 0.31861 0.35066 0.47080 RFO step: Lambda=-3.51735267D-05 EMin= 8.94301655D-03 Quartic linear search produced a step of 0.46930. Iteration 1 RMS(Cart)= 0.00359368 RMS(Int)= 0.00001695 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00001629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92526 -0.00007 0.00008 0.00000 0.00008 1.92534 R2 1.92531 -0.00009 0.00011 -0.00013 -0.00002 1.92530 R3 1.92529 -0.00007 0.00010 -0.00004 0.00005 1.92535 R4 2.29462 -0.00178 0.00051 -0.00543 -0.00492 2.28970 R5 2.29464 -0.00179 0.00053 -0.00547 -0.00494 2.28970 R6 2.29466 -0.00180 0.00053 -0.00552 -0.00499 2.28967 R7 3.12889 0.00222 0.01865 0.00232 0.02097 3.14985 A1 1.87985 0.00018 0.00186 0.00061 0.00246 1.88231 A2 1.87993 0.00017 0.00189 0.00040 0.00229 1.88221 A3 1.94044 -0.00016 -0.00179 -0.00038 -0.00218 1.93826 A4 1.87981 0.00018 0.00183 0.00057 0.00240 1.88221 A5 1.94052 -0.00018 -0.00173 -0.00059 -0.00233 1.93819 A6 1.94049 -0.00017 -0.00172 -0.00052 -0.00224 1.93825 A7 1.98482 0.00001 0.00350 -0.00083 0.00263 1.98745 A8 1.98475 0.00002 0.00347 -0.00064 0.00278 1.98753 A9 1.82888 -0.00001 -0.00430 0.00111 -0.00323 1.82565 A10 1.98472 0.00002 0.00346 -0.00071 0.00271 1.98743 A11 1.82901 -0.00004 -0.00417 0.00074 -0.00346 1.82556 A12 1.82893 -0.00003 -0.00424 0.00086 -0.00341 1.82552 D1 3.14129 0.00000 -0.00007 -0.00010 -0.00016 3.14113 D2 -1.04742 0.00000 -0.00004 -0.00019 -0.00023 -1.04765 D3 1.04695 -0.00001 -0.00003 -0.00026 -0.00029 1.04666 D4 -1.04752 0.00000 -0.00010 0.00002 -0.00007 -1.04759 D5 1.04695 0.00000 -0.00007 -0.00007 -0.00014 1.04681 D6 3.14132 0.00000 -0.00006 -0.00014 -0.00020 3.14112 D7 1.04684 0.00000 -0.00010 0.00000 -0.00009 1.04674 D8 3.14131 0.00000 -0.00007 -0.00009 -0.00016 3.14115 D9 -1.04750 0.00000 -0.00006 -0.00016 -0.00022 -1.04773 Item Value Threshold Converged? Maximum Force 0.002218 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.012244 0.001800 NO RMS Displacement 0.003593 0.001200 NO Predicted change in Energy=-3.589021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.620406 1.314203 0.000264 2 1 0 -1.620302 -0.111869 -0.823555 3 1 0 -1.620380 -0.112272 0.823311 4 1 0 0.717945 -0.809106 0.000218 5 1 0 0.717808 0.949511 -1.015550 6 1 0 0.717747 0.949947 1.015312 7 7 0 -1.254370 0.363378 -0.000005 8 5 0 0.412459 0.363407 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646924 0.000000 3 H 1.646887 1.646866 0.000000 4 H 3.158532 2.575294 2.575039 0.000000 5 H 2.575290 2.574907 3.158467 2.030891 0.000000 6 H 2.574872 3.158380 2.575269 2.030932 2.030863 7 N 1.018847 1.018823 1.018850 2.294504 2.294422 8 B 2.244227 2.244161 2.244224 1.211655 1.211655 6 7 8 6 H 0.000000 7 N 2.294380 0.000000 8 B 1.211643 1.666830 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096729 0.901242 -0.303046 2 1 0 -1.096643 -0.713113 -0.628956 3 1 0 -1.096736 -0.188192 0.932013 4 1 0 1.241585 -1.111201 0.374219 5 1 0 1.241488 0.231553 -1.149438 6 1 0 1.241408 0.879753 0.775202 7 7 0 -0.730710 -0.000007 -0.000010 8 5 0 0.936120 0.000001 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3465853 17.5128411 17.5126741 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4315229434 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\INORGANIC\06. Association energies\NH3BH3_OPT_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931346 0.364136 0.000006 -0.000024 Ang= 42.71 deg. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2246847581 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000137461 -0.000261771 0.000000624 2 1 0.000129897 0.000122325 0.000205596 3 1 0.000143148 0.000126907 -0.000217861 4 1 -0.000173675 0.000784318 -0.000005053 5 1 -0.000179401 -0.000388510 0.000673309 6 1 -0.000170911 -0.000394157 -0.000672801 7 7 -0.000513644 0.000007262 0.000012346 8 5 0.000627124 0.000003626 0.000003839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784318 RMS 0.000342903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801819 RMS 0.000279252 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 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.59D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.2540D+00 7.3586D-02 Trust test= 1.25D+00 RLast= 2.45D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00894 0.05868 0.05868 0.06998 0.06999 Eigenvalues --- 0.08409 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16110 0.18814 0.27786 0.31851 0.31852 Eigenvalues --- 0.31858 0.31861 0.47992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.09602879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22295 -0.22295 Iteration 1 RMS(Cart)= 0.00102014 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92534 -0.00029 0.00002 -0.00050 -0.00048 1.92486 R2 1.92530 -0.00027 0.00000 -0.00040 -0.00040 1.92489 R3 1.92535 -0.00029 0.00001 -0.00048 -0.00047 1.92488 R4 2.28970 -0.00080 -0.00110 -0.00193 -0.00303 2.28667 R5 2.28970 -0.00080 -0.00110 -0.00192 -0.00302 2.28668 R6 2.28967 -0.00080 -0.00111 -0.00190 -0.00301 2.28666 R7 3.14985 0.00010 0.00467 -0.00240 0.00228 3.15213 A1 1.88231 0.00003 0.00055 -0.00015 0.00039 1.88270 A2 1.88221 0.00004 0.00051 -0.00009 0.00041 1.88263 A3 1.93826 -0.00003 -0.00049 0.00010 -0.00039 1.93787 A4 1.88221 0.00004 0.00053 -0.00008 0.00045 1.88266 A5 1.93819 -0.00003 -0.00052 0.00014 -0.00038 1.93781 A6 1.93825 -0.00004 -0.00050 0.00008 -0.00042 1.93783 A7 1.98745 -0.00003 0.00059 -0.00062 -0.00003 1.98742 A8 1.98753 -0.00003 0.00062 -0.00065 -0.00003 1.98750 A9 1.82565 0.00004 -0.00072 0.00073 0.00001 1.82566 A10 1.98743 -0.00003 0.00060 -0.00057 0.00003 1.98745 A11 1.82556 0.00003 -0.00077 0.00074 -0.00003 1.82552 A12 1.82552 0.00004 -0.00076 0.00082 0.00006 1.82558 D1 3.14113 0.00000 -0.00004 0.00011 0.00008 3.14120 D2 -1.04765 0.00000 -0.00005 0.00008 0.00003 -1.04762 D3 1.04666 0.00000 -0.00007 0.00014 0.00007 1.04673 D4 -1.04759 0.00000 -0.00002 0.00008 0.00006 -1.04753 D5 1.04681 0.00000 -0.00003 0.00005 0.00001 1.04683 D6 3.14112 0.00000 -0.00004 0.00010 0.00006 3.14118 D7 1.04674 0.00000 -0.00002 0.00011 0.00009 1.04684 D8 3.14115 0.00000 -0.00004 0.00008 0.00005 3.14119 D9 -1.04773 0.00000 -0.00005 0.00014 0.00009 -1.04764 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.002953 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-3.975514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.620581 1.314106 0.000219 2 1 0 -1.620481 -0.111854 -0.823503 3 1 0 -1.620531 -0.112189 0.823261 4 1 0 0.718132 -0.807543 0.000196 5 1 0 0.717955 0.948747 -1.014198 6 1 0 0.717973 0.949137 1.014008 7 7 0 -1.255001 0.363381 -0.000009 8 5 0 0.413033 0.363415 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646779 0.000000 3 H 1.646728 1.646764 0.000000 4 H 3.157685 2.575184 2.574936 0.000000 5 H 2.575127 2.574786 3.157586 2.028188 0.000000 6 H 2.574841 3.157612 2.575150 2.028235 2.028206 7 N 1.018591 1.018610 1.018603 2.294410 2.294295 8 B 2.244861 2.244830 2.244838 1.210053 1.210058 6 7 8 6 H 0.000000 7 N 2.294334 0.000000 8 B 1.210048 1.668035 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096821 0.663889 -0.680542 2 1 0 -1.096758 -0.921372 -0.234638 3 1 0 -1.096784 0.257446 0.915240 4 1 0 1.241855 -0.817346 0.838509 5 1 0 1.241694 -0.317531 -1.127129 6 1 0 1.241741 1.134897 0.288522 7 7 0 -0.731258 -0.000004 0.000001 8 5 0 0.936776 0.000009 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684979 17.4997027 17.4995766 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4351848297 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\INORGANIC\06. Association energies\NH3BH3_OPT_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972119 0.234488 -0.000008 0.000004 Ang= 27.12 deg. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2246903778 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055402 -0.000092553 -0.000006520 2 1 0.000049215 0.000051012 0.000093238 3 1 0.000048213 0.000043142 -0.000090873 4 1 -0.000048952 0.000116867 0.000002070 5 1 -0.000034082 -0.000051953 0.000104285 6 1 -0.000037884 -0.000056110 -0.000097009 7 7 -0.000050015 -0.000015708 0.000006514 8 5 0.000018103 0.000005302 -0.000011704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116867 RMS 0.000059830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125171 RMS 0.000058133 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 2 3 4 5 6 7 DE= -5.62D-06 DEPred=-3.98D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-03 DXNew= 1.2540D+00 1.7545D-02 Trust test= 1.41D+00 RLast= 5.85D-03 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00894 0.05872 0.05872 0.06998 0.06999 Eigenvalues --- 0.08132 0.15939 0.16000 0.16000 0.16001 Eigenvalues --- 0.16124 0.19848 0.23563 0.31851 0.31852 Eigenvalues --- 0.31862 0.31865 0.45661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.76099372D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26400 -0.32046 0.05645 Iteration 1 RMS(Cart)= 0.00030919 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92486 -0.00011 -0.00013 -0.00010 -0.00023 1.92462 R2 1.92489 -0.00012 -0.00011 -0.00017 -0.00028 1.92461 R3 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R4 2.28667 -0.00013 -0.00052 0.00000 -0.00053 2.28614 R5 2.28668 -0.00012 -0.00052 0.00001 -0.00051 2.28617 R6 2.28666 -0.00012 -0.00051 0.00001 -0.00050 2.28616 R7 3.15213 -0.00010 -0.00058 -0.00002 -0.00060 3.15152 A1 1.88270 0.00001 -0.00004 0.00009 0.00006 1.88276 A2 1.88263 0.00002 -0.00002 0.00017 0.00015 1.88278 A3 1.93787 -0.00002 0.00002 -0.00017 -0.00015 1.93772 A4 1.88266 0.00001 -0.00002 0.00004 0.00002 1.88268 A5 1.93781 0.00000 0.00003 -0.00007 -0.00004 1.93777 A6 1.93783 -0.00001 0.00001 -0.00004 -0.00002 1.93780 A7 1.98742 0.00001 -0.00016 0.00023 0.00007 1.98749 A8 1.98750 0.00001 -0.00016 0.00018 0.00001 1.98752 A9 1.82566 -0.00003 0.00019 -0.00034 -0.00016 1.82551 A10 1.98745 0.00001 -0.00015 0.00012 -0.00002 1.98743 A11 1.82552 0.00000 0.00019 -0.00010 0.00009 1.82561 A12 1.82558 -0.00001 0.00021 -0.00021 0.00000 1.82557 D1 3.14120 0.00000 0.00003 0.00006 0.00009 3.14130 D2 -1.04762 0.00000 0.00002 0.00012 0.00014 -1.04748 D3 1.04673 0.00000 0.00004 0.00012 0.00015 1.04688 D4 -1.04753 0.00000 0.00002 0.00002 0.00004 -1.04749 D5 1.04683 0.00000 0.00001 0.00007 0.00009 1.04691 D6 3.14118 0.00000 0.00003 0.00007 0.00010 3.14128 D7 1.04684 0.00000 0.00003 -0.00001 0.00002 1.04685 D8 3.14119 0.00000 0.00002 0.00004 0.00007 3.14126 D9 -1.04764 0.00000 0.00004 0.00004 0.00008 -1.04756 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.688999D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.2101 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.2101 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.668 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8709 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8665 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0319 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8685 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0283 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0293 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8708 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8756 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6028 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8726 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5948 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5979 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9778 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0245 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9732 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0191 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9787 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9764 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9794 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9771 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.620581 1.314106 0.000219 2 1 0 -1.620481 -0.111854 -0.823503 3 1 0 -1.620531 -0.112189 0.823261 4 1 0 0.718132 -0.807543 0.000196 5 1 0 0.717955 0.948747 -1.014198 6 1 0 0.717973 0.949137 1.014008 7 7 0 -1.255001 0.363381 -0.000009 8 5 0 0.413033 0.363415 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646779 0.000000 3 H 1.646728 1.646764 0.000000 4 H 3.157685 2.575184 2.574936 0.000000 5 H 2.575127 2.574786 3.157586 2.028188 0.000000 6 H 2.574841 3.157612 2.575150 2.028235 2.028206 7 N 1.018591 1.018610 1.018603 2.294410 2.294295 8 B 2.244861 2.244830 2.244838 1.210053 1.210058 6 7 8 6 H 0.000000 7 N 2.294334 0.000000 8 B 1.210048 1.668035 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096821 0.663889 -0.680542 2 1 0 -1.096758 -0.921372 -0.234638 3 1 0 -1.096784 0.257446 0.915240 4 1 0 1.241855 -0.817346 0.838509 5 1 0 1.241694 -0.317531 -1.127129 6 1 0 1.241741 1.134897 0.288522 7 7 0 -0.731258 -0.000004 0.000001 8 5 0 0.936776 0.000009 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684979 17.4997027 17.4995766 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66861 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95653 0.95654 0.99942 Alpha virt. eigenvalues -- 1.18497 1.18498 1.44148 1.54899 1.54903 Alpha virt. eigenvalues -- 1.66069 1.76069 1.76071 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27027 2.27029 2.29436 Alpha virt. eigenvalues -- 2.44305 2.44312 2.44801 2.69150 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90640 2.90643 3.04017 3.16339 Alpha virt. eigenvalues -- 3.21874 3.21876 3.40165 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418960 -0.021356 -0.021360 0.003399 -0.001438 -0.001440 2 H -0.021356 0.418963 -0.021357 -0.001437 -0.001441 0.003400 3 H -0.021360 -0.021357 0.418976 -0.001441 0.003400 -0.001437 4 H 0.003399 -0.001437 -0.001441 0.766691 -0.020040 -0.020036 5 H -0.001438 -0.001441 0.003400 -0.020040 0.766718 -0.020035 6 H -0.001440 0.003400 -0.001437 -0.020036 -0.020035 0.766698 7 N 0.338490 0.338485 0.338482 -0.027540 -0.027550 -0.027548 8 B -0.017534 -0.017537 -0.017537 0.417345 0.417342 0.417345 7 8 1 H 0.338490 -0.017534 2 H 0.338485 -0.017537 3 H 0.338482 -0.017537 4 H -0.027540 0.417345 5 H -0.027550 0.417342 6 H -0.027548 0.417345 7 N 6.475901 0.182855 8 B 0.182855 3.582132 Mulliken charges: 1 1 H 0.302277 2 H 0.302280 3 H 0.302274 4 H -0.116941 5 H -0.116957 6 H -0.116947 7 N -0.591576 8 B 0.035590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315254 8 B -0.315254 Electronic spatial extent (au): = 117.9526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= -0.0001 Z= 0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5750 ZZ= -15.5753 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1779 ZZ= 0.1776 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3939 YYY= -1.1673 ZZZ= 1.0828 XYY= -8.1088 XXY= 0.0002 XXZ= 0.0000 XZZ= -8.1087 YZZ= 1.1670 YYZ= -1.0823 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7219 YYYY= -34.2965 ZZZZ= -34.2964 XXXY= -0.0003 XXXZ= 0.0001 YYYX= 0.5745 YYYZ= -0.0001 ZZZX= -0.5339 ZZZY= 0.0000 XXYY= -23.5231 XXZZ= -23.5233 YYZZ= -11.4322 XXYZ= -0.0002 YYXZ= 0.5341 ZZXY= -0.5745 N-N= 4.043518482967D+01 E-N=-2.729568985334D+02 KE= 8.236638056472D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|PEW11|06- Mar-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 optimisat ion 6-31(d.p)||0,1|H,-1.6205807749,1.314106433,0.0002193647|H,-1.62048 09067,-0.111854082,-0.823503066|H,-1.6205306059,-0.1121886737,0.823260 6656|H,0.7181319049,-0.8075430005,0.0001958972|H,0.7179551731,0.948746 6768,-1.0141976002|H,0.7179733165,0.949136526,1.0140079901|N,-1.255001 4769,0.3633808666,-0.0000093637|B,0.4130333699,0.3634152538,0.00002611 23||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246904|RMSD=1.581e-009| RMSF=5.983e-005|Dipole=-2.1895409,-0.0000979,-0.000004|Quadrupole=-0.2 642891,0.1321773,0.1321118,-0.0000721,-0.0000004,0.0001197|PG=C01 [X(B 1H6N1)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 06 13:33:23 2014.