Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Oct-2013 ****************************************** %chk=H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH 3_AGB.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H 1.37538 2.30723 0. H 1.37516 0.73995 -0.90492 H 1.3751 0.73991 0.90486 N 1.77049 1.2623 0. B 3.35049 1.2623 0. H 3.94049 1.25554 1.02189 H 3.94049 1.26905 -1.02189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1171 estimate D2E/DX2 ! ! R2 R(2,4) 1.1171 estimate D2E/DX2 ! ! R3 R(3,4) 1.1171 estimate D2E/DX2 ! ! R4 R(4,5) 1.58 estimate D2E/DX2 ! ! R5 R(5,6) 1.18 estimate D2E/DX2 ! ! R6 R(5,7) 1.18 estimate D2E/DX2 ! ! A1 A(1,4,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,4,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,4,5) 110.7128 estimate D2E/DX2 ! ! A4 A(2,4,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,4,5) 110.7248 estimate D2E/DX2 ! ! A6 A(3,4,5) 110.7282 estimate D2E/DX2 ! ! A7 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A8 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0 estimate D2E/DX2 ! ! D1 D(1,4,5,6) 90.3789 estimate D2E/DX2 ! ! D2 D(1,4,5,7) -89.6211 estimate D2E/DX2 ! ! D3 D(2,4,5,6) -149.6266 estimate D2E/DX2 ! ! D4 D(2,4,5,7) 30.3734 estimate D2E/DX2 ! ! D5 D(3,4,5,6) -29.6194 estimate D2E/DX2 ! ! D6 D(3,4,5,7) 150.3806 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.375378 2.307226 0.000000 2 1 0 1.375156 0.739953 -0.904922 3 1 0 1.375097 0.739908 0.904863 4 7 0 1.770492 1.262295 0.000000 5 5 0 3.350492 1.262295 0.000000 6 1 0 3.940492 1.255537 1.021888 7 1 0 3.940492 1.269053 -1.021888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 N 1.117137 1.117146 1.117140 0.000000 5 B 2.234492 2.234654 2.234693 1.580000 0.000000 6 H 2.954677 3.249519 2.619317 2.398583 1.180000 7 H 2.949893 2.621941 3.251709 2.398583 1.180000 6 7 6 H 0.000000 7 H 2.043820 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.045354 -0.006911 1.044900 2 1 0 1.045583 -0.901441 -0.528327 3 1 0 1.045641 0.908304 -0.516395 4 7 0 0.650244 0.000004 -0.000009 5 5 0 -0.929756 0.000003 -0.000015 6 1 0 -1.519756 1.021912 -0.000013 7 1 0 -1.519755 -1.021907 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 93.4875391 20.2045536 18.6362118 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.0191705620 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.59D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5255197394 A.U. after 19 cycles NFock= 19 Conv=0.38D-09 -V/T= 2.0139 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.44485 -6.67050 -0.91993 -0.52589 -0.52504 Alpha occ. eigenvalues -- -0.49943 -0.35300 -0.27148 -0.08498 Alpha virt. eigenvalues -- -0.00420 0.06374 0.06876 0.20700 0.23764 Alpha virt. eigenvalues -- 0.26350 0.45075 0.47393 0.48821 0.51992 Alpha virt. eigenvalues -- 0.67668 0.70718 0.73466 0.76336 0.79592 Alpha virt. eigenvalues -- 0.81055 0.96593 0.98136 1.17873 1.23351 Alpha virt. eigenvalues -- 1.32718 1.42776 1.59944 1.63522 1.68683 Alpha virt. eigenvalues -- 1.78223 1.95350 2.01142 2.02540 2.20385 Alpha virt. eigenvalues -- 2.27749 2.28847 2.41265 2.47371 2.52418 Alpha virt. eigenvalues -- 2.54986 2.69027 2.70984 2.72188 2.94010 Alpha virt. eigenvalues -- 3.15595 3.24109 3.27831 3.36197 3.59552 Alpha virt. eigenvalues -- 4.02752 Beta occ. eigenvalues -- -14.44591 -6.66225 -0.91888 -0.52479 -0.51938 Beta occ. eigenvalues -- -0.48402 -0.34176 -0.26626 Beta virt. eigenvalues -- -0.00098 0.04018 0.06485 0.08233 0.23294 Beta virt. eigenvalues -- 0.24986 0.26839 0.45724 0.48183 0.53885 Beta virt. eigenvalues -- 0.54895 0.68864 0.71658 0.73696 0.76597 Beta virt. eigenvalues -- 0.80180 0.81220 0.96690 0.99673 1.20143 Beta virt. eigenvalues -- 1.27825 1.33669 1.43014 1.61914 1.67058 Beta virt. eigenvalues -- 1.72108 1.78434 1.95993 2.01842 2.02723 Beta virt. eigenvalues -- 2.20498 2.28404 2.29468 2.42445 2.48449 Beta virt. eigenvalues -- 2.52773 2.55419 2.69224 2.71219 2.72742 Beta virt. eigenvalues -- 2.94450 3.16017 3.24318 3.28393 3.36564 Beta virt. eigenvalues -- 3.61867 4.02931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.548363 -0.037080 -0.036638 0.294592 -0.066439 0.001031 2 H -0.037080 0.451351 -0.010421 0.317751 -0.032638 0.002266 3 H -0.036638 -0.010421 0.450131 0.317910 -0.032132 -0.001422 4 N 0.294592 0.317751 0.317910 6.447693 0.249769 -0.026494 5 B -0.066439 -0.032638 -0.032132 0.249769 4.226504 0.427965 6 H 0.001031 0.002266 -0.001422 -0.026494 0.427965 0.684093 7 H 0.001002 -0.001384 0.002265 -0.026500 0.427942 -0.017491 7 1 H 0.001002 2 H -0.001384 3 H 0.002265 4 N -0.026500 5 B 0.427942 6 H -0.017491 7 H 0.684157 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.174827 -0.021911 -0.021398 -0.015247 -0.058445 -0.000359 2 H -0.021911 0.039342 0.009298 0.001101 -0.015409 -0.000025 3 H -0.021398 0.009298 0.037571 0.001165 -0.014776 0.000081 4 N -0.015247 0.001101 0.001165 -0.051642 0.023862 -0.001675 5 B -0.058445 -0.015409 -0.014776 0.023862 1.139757 0.008357 6 H -0.000359 -0.000025 0.000081 -0.001675 0.008357 -0.068925 7 H -0.000362 0.000087 -0.000028 -0.001669 0.008353 -0.002042 7 1 H -0.000362 2 H 0.000087 3 H -0.000028 4 N -0.001669 5 B 0.008353 6 H -0.002042 7 H -0.068844 Mulliken charges and spin densities: 1 2 1 H 0.295169 0.057105 2 H 0.310154 0.012483 3 H 0.310307 0.011913 4 N -0.574721 -0.044106 5 B -0.200970 1.091700 6 H -0.069948 -0.064588 7 H -0.069992 -0.064505 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 N 0.340909 0.037394 5 B -0.340909 0.962606 Electronic spatial extent (au): = 107.0816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6372 Y= 0.0008 Z= -0.0273 Tot= 5.6372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3295 YY= -14.2989 ZZ= -14.7205 XY= 0.0041 XZ= -0.2558 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2132 YY= 0.8174 ZZ= 0.3958 XY= 0.0041 XZ= -0.2558 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6412 YYY= 0.0318 ZZZ= 1.4154 XYY= 7.7610 XXY= 0.0048 XXZ= -0.2586 XZZ= 7.8764 YZZ= -0.0288 YYZ= -1.5431 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.2314 YYYY= -33.6541 ZZZZ= -23.4957 XXXY= 0.0102 XXXZ= -0.6071 YYYX= 0.0379 YYYZ= -0.0016 ZZZX= 0.8953 ZZZY= 0.0027 XXYY= -22.1815 XXZZ= -21.4958 YYZZ= -9.5997 XXYZ= 0.0004 YYXZ= -1.6359 ZZXY= -0.0262 N-N= 3.501917056201D+01 E-N=-2.606145234547D+02 KE= 8.139548333994D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.03122 139.53029 49.78788 46.54230 2 H(1) 0.00793 35.46608 12.65518 11.83021 3 H(1) 0.00760 33.98061 12.12513 11.33471 4 N(14) -0.02611 -8.43718 -3.01059 -2.81434 5 B(11) 0.06393 91.69418 32.71876 30.58589 6 H(1) -0.01402 -62.67339 -22.36342 -20.90559 7 H(1) -0.01400 -62.59209 -22.33441 -20.87847 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.016409 -0.007615 -0.008794 2 Atom 0.012366 -0.007379 -0.004987 3 Atom 0.012304 -0.007343 -0.004961 4 Atom 0.010330 0.005017 -0.015347 5 Atom -0.237353 -0.225798 0.463150 6 Atom -0.024516 0.012919 0.011598 7 Atom -0.024521 0.012941 0.011580 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000062 0.004692 0.000021 2 Atom -0.007497 -0.001773 -0.000090 3 Atom 0.007543 -0.001723 0.000073 4 Atom 0.000181 -0.010253 0.000020 5 Atom 0.000020 0.001052 -0.000003 6 Atom -0.035978 -0.000227 0.001403 7 Atom 0.035967 -0.000227 -0.001403 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0096 -5.143 -1.835 -1.716 -0.1773 -0.0156 0.9840 1 H(1) Bbb -0.0076 -4.063 -1.450 -1.355 -0.0005 0.9999 0.0158 Bcc 0.0173 9.206 3.285 3.071 0.9842 -0.0023 0.1773 Baa -0.0100 -5.330 -1.902 -1.778 0.3246 0.9366 0.1318 2 H(1) Bbb -0.0050 -2.688 -0.959 -0.896 0.0354 -0.1513 0.9878 Bcc 0.0150 8.018 2.861 2.674 0.9452 -0.3159 -0.0823 Baa -0.0100 -5.327 -1.901 -1.777 -0.3267 0.9367 -0.1257 3 H(1) Bbb -0.0050 -2.674 -0.954 -0.892 0.0352 0.1450 0.9888 Bcc 0.0150 8.001 2.855 2.669 0.9445 0.3187 -0.0804 Baa -0.0189 -0.730 -0.261 -0.244 0.3306 -0.0033 0.9438 4 N(14) Bbb 0.0050 0.193 0.069 0.065 -0.0162 0.9998 0.0092 Bcc 0.0139 0.537 0.192 0.179 0.9436 0.0184 -0.3305 Baa -0.2374 -40.639 -14.501 -13.556 1.0000 -0.0017 -0.0015 5 B(11) Bbb -0.2258 -38.660 -13.795 -12.896 0.0017 1.0000 0.0000 Bcc 0.4632 79.298 28.296 26.451 0.0015 0.0000 1.0000 Baa -0.0464 -24.735 -8.826 -8.251 0.8547 0.5190 -0.0092 6 H(1) Bbb 0.0115 6.151 2.195 2.052 0.0373 -0.0436 0.9984 Bcc 0.0348 18.584 6.631 6.199 -0.5177 0.8537 0.0566 Baa -0.0463 -24.729 -8.824 -8.249 0.8548 -0.5188 -0.0092 7 H(1) Bbb 0.0115 6.141 2.191 2.048 0.0372 0.0436 0.9984 Bcc 0.0348 18.587 6.632 6.200 0.5176 0.8538 -0.0566 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006096010 -0.050375893 -0.000028483 2 1 0.016352536 0.030222592 0.048764411 3 1 0.016491276 0.030238614 -0.048843642 4 7 -0.035487451 -0.005083813 0.000046298 5 5 0.009744718 -0.006890659 0.000066169 6 1 -0.006591271 0.000873042 0.010922772 7 1 -0.006605818 0.001016117 -0.010927525 ------------------------------------------------------------------- Cartesian Forces: Max 0.050375893 RMS 0.023361501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059539148 RMS 0.022331856 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.06984 0.06986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25250 Eigenvalues --- 0.26185 0.26185 0.31855 0.31856 0.31856 RFO step: Lambda=-3.20544900D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.07083375 RMS(Int)= 0.00232867 Iteration 2 RMS(Cart)= 0.00260635 RMS(Int)= 0.00036778 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00036773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.04928 0.00000 -0.13188 -0.13188 1.97920 R2 2.11110 -0.05942 0.00000 -0.15903 -0.15903 1.95207 R3 2.11109 -0.05954 0.00000 -0.15935 -0.15935 1.95174 R4 2.98577 -0.00345 0.00000 -0.01138 -0.01138 2.97438 R5 2.22988 0.00616 0.00000 0.01966 0.01966 2.24954 R6 2.22988 0.00617 0.00000 0.01969 0.01969 2.24956 A1 1.88829 -0.00959 0.00000 -0.04573 -0.04653 1.84176 A2 1.88831 -0.00951 0.00000 -0.04537 -0.04614 1.84217 A3 1.93230 0.01560 0.00000 0.07736 0.07650 2.00880 A4 1.88832 -0.00411 0.00000 -0.02231 -0.02236 1.86596 A5 1.93251 0.00339 0.00000 0.01600 0.01551 1.94802 A6 1.93257 0.00322 0.00000 0.01516 0.01469 1.94726 A7 2.09440 -0.00828 0.00000 -0.04048 -0.04065 2.05374 A8 2.09440 -0.00833 0.00000 -0.04071 -0.04088 2.05351 A9 2.09440 0.01662 0.00000 0.08118 0.08101 2.17540 D1 1.57741 -0.00061 0.00000 -0.01665 -0.01666 1.56075 D2 -1.56418 0.00060 0.00000 0.01657 0.01656 -1.54763 D3 -2.61148 -0.00020 0.00000 -0.01283 -0.01255 -2.62403 D4 0.53012 0.00102 0.00000 0.02039 0.02066 0.55078 D5 -0.51696 -0.00102 0.00000 -0.02038 -0.02065 -0.53760 D6 2.62464 0.00020 0.00000 0.01284 0.01257 2.63720 Item Value Threshold Converged? Maximum Force 0.059539 0.000450 NO RMS Force 0.022332 0.000300 NO Maximum Displacement 0.159173 0.001800 NO RMS Displacement 0.070587 0.001200 NO Predicted change in Energy=-1.743620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.354792 2.222995 -0.000078 2 1 0 1.399608 0.790317 -0.829900 3 1 0 1.400287 0.790216 0.829766 4 7 0 1.786410 1.268717 -0.000087 5 5 0 3.360248 1.247880 0.000024 6 1 0 3.913079 1.251107 1.054268 7 1 0 3.913173 1.265035 -1.054051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.656255 0.000000 3 H 1.656371 1.659666 0.000000 4 N 1.047350 1.032992 1.032817 0.000000 5 B 2.229956 2.177670 2.177010 1.573975 0.000000 6 H 2.932754 3.174894 2.564555 2.373751 1.190405 7 H 2.928116 2.567803 3.176290 2.373600 1.190418 6 7 6 H 0.000000 7 H 2.108366 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.085786 -0.006160 0.948307 2 1 0 1.023206 -0.826500 -0.489158 3 1 0 1.022276 0.833130 -0.478271 4 7 0 0.642284 0.000041 -0.000486 5 5 0 -0.931691 -0.000076 -0.001667 6 1 0 -1.484597 1.053995 0.015438 7 1 0 -1.484201 -1.054370 0.015419 --------------------------------------------------------------------- Rotational constants (GHZ): 100.9440151 20.7042374 18.9571938 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.9754134078 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.50D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH3_AGB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000001 -0.003862 -0.000090 Ang= 0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5444695227 A.U. after 16 cycles NFock= 16 Conv=0.69D-09 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002551418 -0.009562963 0.000005026 2 1 0.004301453 0.004261028 0.007631708 3 1 0.004282419 0.004227886 -0.007573804 4 7 -0.015410348 0.003808962 -0.000058796 5 5 0.015483686 -0.005600349 -0.000022287 6 1 -0.005609328 0.001413025 0.003405523 7 1 -0.005599300 0.001452411 -0.003387370 ------------------------------------------------------------------- Cartesian Forces: Max 0.015483686 RMS 0.006544837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009830517 RMS 0.004709069 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-02 DEPred=-1.74D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0840D-01 Trust test= 1.09D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.06373 0.06747 0.14809 Eigenvalues --- 0.16000 0.16000 0.16000 0.16467 0.25087 Eigenvalues --- 0.26185 0.26235 0.31555 0.31855 0.32659 RFO step: Lambda=-1.73834164D-03 EMin= 2.29999997D-03 Quartic linear search produced a step of 0.18412. Iteration 1 RMS(Cart)= 0.06580969 RMS(Int)= 0.01384108 Iteration 2 RMS(Cart)= 0.01037988 RMS(Int)= 0.01024921 Iteration 3 RMS(Cart)= 0.00013920 RMS(Int)= 0.01024825 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.01024825 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.01024825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97920 -0.00976 -0.02428 -0.00771 -0.03200 1.94721 R2 1.95207 -0.00971 -0.02928 -0.00170 -0.03098 1.92109 R3 1.95174 -0.00965 -0.02934 -0.00137 -0.03071 1.92103 R4 2.97438 0.00431 -0.00210 0.02269 0.02059 2.99497 R5 2.24954 0.00041 0.00362 -0.00264 0.00098 2.25052 R6 2.24956 0.00042 0.00362 -0.00262 0.00100 2.25056 A1 1.84176 -0.00039 -0.00857 0.01265 0.00398 1.84574 A2 1.84217 -0.00039 -0.00850 0.01250 0.00391 1.84608 A3 2.00880 0.00277 0.01408 0.00165 0.01562 2.02442 A4 1.86596 0.00062 -0.00412 0.00595 0.00168 1.86764 A5 1.94802 -0.00130 0.00286 -0.01491 -0.01220 1.93582 A6 1.94726 -0.00132 0.00270 -0.01490 -0.01233 1.93492 A7 2.05374 -0.00496 -0.00748 -0.02889 -0.06177 1.99197 A8 2.05351 -0.00494 -0.00753 -0.02868 -0.06161 1.99190 A9 2.17540 0.00983 0.01492 0.04529 0.03160 2.20700 D1 1.56075 -0.00097 -0.00307 -0.19370 -0.19276 1.36799 D2 -1.54763 0.00096 0.00305 0.19271 0.19175 -1.35588 D3 -2.62403 -0.00047 -0.00231 -0.18727 -0.18560 -2.80962 D4 0.55078 0.00146 0.00380 0.19914 0.19891 0.74969 D5 -0.53760 -0.00146 -0.00380 -0.19995 -0.19972 -0.73732 D6 2.63720 0.00048 0.00231 0.18646 0.18479 2.82200 Item Value Threshold Converged? Maximum Force 0.009831 0.000450 NO RMS Force 0.004709 0.000300 NO Maximum Displacement 0.221355 0.001800 NO RMS Displacement 0.069517 0.001200 NO Predicted change in Energy=-1.867514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.416461 2.213867 0.000153 2 1 0 1.393968 0.801332 -0.817314 3 1 0 1.395313 0.800822 0.817138 4 7 0 1.793956 1.255087 -0.000254 5 5 0 3.373942 1.130744 -0.000759 6 1 0 3.876820 1.310451 1.063722 7 1 0 3.877138 1.323965 -1.062745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.632180 0.000000 3 H 1.632363 1.634453 0.000000 4 N 1.030418 1.016598 1.016564 0.000000 5 B 2.237161 2.166927 2.166281 1.584872 0.000000 6 H 2.828552 3.156273 2.545270 2.339537 1.190924 7 H 2.824289 2.549415 3.157070 2.339504 1.190948 6 7 6 H 0.000000 7 H 2.126510 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.049958 -0.005651 0.950983 2 1 0 1.025945 -0.814044 -0.466740 3 1 0 1.024548 0.820378 -0.456724 4 7 0 0.641098 -0.000002 0.005170 5 5 0 -0.942127 -0.000077 -0.067082 6 1 0 -1.438838 1.063113 0.135909 7 1 0 -1.438664 -1.063398 0.135790 --------------------------------------------------------------------- Rotational constants (GHZ): 100.2366586 20.7908650 19.0596431 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.1501513534 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.44D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH3_AGB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000101 0.001718 0.000004 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5476758235 A.U. after 16 cycles NFock= 16 Conv=0.30D-09 -V/T= 2.0093 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001262476 0.003117833 0.000014553 2 1 0.000162965 -0.001789490 -0.002197196 3 1 0.000139058 -0.001800732 0.002192625 4 7 -0.004983495 0.004084971 0.000021284 5 5 0.009373798 -0.009029998 -0.000068302 6 1 -0.001717215 0.002708884 0.001892915 7 1 -0.001712635 0.002708532 -0.001855879 ------------------------------------------------------------------- Cartesian Forces: Max 0.009373798 RMS 0.003558764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006209071 RMS 0.002463730 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.21D-03 DEPred=-1.87D-03 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 8.4853D-01 1.4528D+00 Trust test= 1.72D+00 RLast= 4.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00230 0.06292 0.06837 0.14766 Eigenvalues --- 0.16000 0.16000 0.16083 0.16595 0.24213 Eigenvalues --- 0.26185 0.26366 0.31855 0.31996 1.38310 RFO step: Lambda=-8.25574091D-04 EMin= 1.95278064D-03 Quartic linear search produced a step of 0.72953. Iteration 1 RMS(Cart)= 0.08108629 RMS(Int)= 0.03908556 Iteration 2 RMS(Cart)= 0.02593803 RMS(Int)= 0.03028867 Iteration 3 RMS(Cart)= 0.00344746 RMS(Int)= 0.03019479 Iteration 4 RMS(Cart)= 0.00054197 RMS(Int)= 0.03019287 Iteration 5 RMS(Cart)= 0.00007758 RMS(Int)= 0.03019283 Iteration 6 RMS(Cart)= 0.00001128 RMS(Int)= 0.03019283 Iteration 7 RMS(Cart)= 0.00000164 RMS(Int)= 0.03019283 Iteration 8 RMS(Cart)= 0.00000024 RMS(Int)= 0.03019283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94721 0.00336 -0.02334 -0.00020 -0.02354 1.92366 R2 1.92109 0.00250 -0.02260 -0.00370 -0.02630 1.89479 R3 1.92103 0.00251 -0.02241 -0.00357 -0.02597 1.89506 R4 2.99497 0.00621 0.01502 0.03679 0.05181 3.04679 R5 2.25052 0.00138 0.00072 0.00712 0.00783 2.25835 R6 2.25056 0.00137 0.00073 0.00710 0.00783 2.25840 A1 1.84574 0.00076 0.00290 0.00868 0.01172 1.85745 A2 1.84608 0.00074 0.00285 0.00859 0.01158 1.85766 A3 2.02442 0.00089 0.01139 0.01482 0.02636 2.05078 A4 1.86764 0.00088 0.00122 0.00222 0.00270 1.87033 A5 1.93582 -0.00155 -0.00890 -0.01665 -0.02582 1.90999 A6 1.93492 -0.00152 -0.00900 -0.01639 -0.02566 1.90926 A7 1.99197 -0.00295 -0.04506 -0.05830 -0.15339 1.83858 A8 1.99190 -0.00293 -0.04495 -0.05811 -0.15307 1.83884 A9 2.20700 0.00358 0.02305 0.01951 -0.05585 2.15115 D1 1.36799 -0.00196 -0.14062 -0.10143 -0.21481 1.15318 D2 -1.35588 0.00195 0.13989 0.09812 0.21077 -1.14511 D3 -2.80962 -0.00152 -0.13540 -0.09221 -0.20073 -3.01035 D4 0.74969 0.00238 0.14511 0.10734 0.22485 0.97454 D5 -0.73732 -0.00240 -0.14570 -0.11073 -0.22882 -0.96614 D6 2.82200 0.00151 0.13481 0.08883 0.19676 3.01876 Item Value Threshold Converged? Maximum Force 0.006209 0.000450 NO RMS Force 0.002464 0.000300 NO Maximum Displacement 0.289733 0.001800 NO RMS Displacement 0.098613 0.001200 NO Predicted change in Energy=-1.721228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.501275 2.211317 0.001142 2 1 0 1.405204 0.812765 -0.807329 3 1 0 1.406729 0.810593 0.806492 4 7 0 1.816032 1.243244 -0.000311 5 5 0 3.406256 0.977423 -0.001527 6 1 0 3.795778 1.384922 1.052231 7 1 0 3.796324 1.396003 -1.050756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.618272 0.000000 3 H 1.618505 1.613823 0.000000 4 N 1.017959 1.002681 1.002820 0.000000 5 B 2.269682 2.163478 2.163062 1.612289 0.000000 6 H 2.655648 3.082235 2.469373 2.246623 1.195068 7 H 2.653013 2.473232 3.082571 2.246849 1.195091 6 7 6 H 0.000000 7 H 2.103016 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.019062 -0.003782 0.952623 2 1 0 1.015112 -0.804688 -0.453555 3 1 0 1.013856 0.809121 -0.446919 4 7 0 0.636184 -0.000054 0.009422 5 5 0 -0.968931 -0.000035 -0.142514 6 1 0 -1.328180 1.051461 0.297353 7 1 0 -1.328481 -1.051555 0.297115 --------------------------------------------------------------------- Rotational constants (GHZ): 96.9321775 20.7764744 19.2944796 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.2557450713 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.24D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH3_AGB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000514 -0.002653 0.000038 Ang= 0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5474470100 A.U. after 15 cycles NFock= 15 Conv=0.21D-09 -V/T= 2.0083 = 0.0000 = 0.0000 = 0.5000 = 0.7520 S= 0.5010 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7520, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001144457 0.009640126 0.000026723 2 1 -0.006615938 -0.006443328 -0.011839626 3 1 -0.006564425 -0.006417978 0.011707519 4 7 -0.000125832 -0.001769736 0.000096687 5 5 -0.001722614 0.007244276 0.000015567 6 1 0.006948129 -0.001123596 0.001892242 7 1 0.006936223 -0.001129764 -0.001899113 ------------------------------------------------------------------- Cartesian Forces: Max 0.011839626 RMS 0.005797259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015006280 RMS 0.007034184 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 2.29D-04 DEPred=-1.72D-03 R=-1.33D-01 Trust test=-1.33D-01 RLast= 5.74D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45478. Iteration 1 RMS(Cart)= 0.04900718 RMS(Int)= 0.00657529 Iteration 2 RMS(Cart)= 0.00350375 RMS(Int)= 0.00529278 Iteration 3 RMS(Cart)= 0.00002208 RMS(Int)= 0.00529275 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00529275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92366 0.00881 0.01071 0.00000 0.01071 1.93437 R2 1.89479 0.01501 0.01196 0.00000 0.01196 1.90675 R3 1.89506 0.01487 0.01181 0.00000 0.01181 1.90687 R4 3.04679 0.01117 -0.02356 0.00000 -0.02356 3.02322 R5 2.25835 0.00355 -0.00356 0.00000 -0.00356 2.25479 R6 2.25840 0.00354 -0.00356 0.00000 -0.00356 2.25483 A1 1.85745 0.00170 -0.00533 0.00000 -0.00536 1.85210 A2 1.85766 0.00168 -0.00527 0.00000 -0.00530 1.85236 A3 2.05078 -0.00599 -0.01199 0.00000 -0.01202 2.03876 A4 1.87033 -0.00054 -0.00123 0.00000 -0.00107 1.86927 A5 1.90999 0.00171 0.01174 0.00000 0.01180 1.92180 A6 1.90926 0.00176 0.01167 0.00000 0.01173 1.92099 A7 1.83858 0.01078 0.06976 0.00000 0.08109 1.91968 A8 1.83884 0.01077 0.06961 0.00000 0.08095 1.91978 A9 2.15115 -0.00689 0.02540 0.00000 0.04140 2.19256 D1 1.15318 0.00244 0.09769 0.00000 0.09416 1.24733 D2 -1.14511 -0.00245 -0.09585 0.00000 -0.09231 -1.23742 D3 -3.01035 0.00176 0.09129 0.00000 0.08783 -2.92253 D4 0.97454 -0.00313 -0.10226 0.00000 -0.09864 0.87590 D5 -0.96614 0.00311 0.10406 0.00000 0.10045 -0.86569 D6 3.01876 -0.00178 -0.08948 0.00000 -0.08602 2.93274 Item Value Threshold Converged? Maximum Force 0.015006 0.000450 NO RMS Force 0.007034 0.000300 NO Maximum Displacement 0.134824 0.001800 NO RMS Displacement 0.048687 0.001200 NO Predicted change in Energy=-1.799752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.458799 2.212632 0.000700 2 1 0 1.397133 0.807215 -0.811922 3 1 0 1.398639 0.805789 0.811382 4 7 0 1.802824 1.248551 -0.000295 5 5 0 3.390121 1.048769 -0.001212 6 1 0 3.839820 1.350532 1.061989 7 1 0 3.840261 1.362779 -1.060700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.624609 0.000000 3 H 1.624818 1.623306 0.000000 4 N 1.023625 1.009010 1.009071 0.000000 5 B 2.254903 2.165087 2.164567 1.599820 0.000000 6 H 2.745690 3.126253 2.513744 2.299608 1.193183 7 H 2.742296 2.517820 3.126731 2.299708 1.193207 6 7 6 H 0.000000 7 H 2.122725 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.033379 -0.004624 0.953215 2 1 0 1.022142 -0.808987 -0.458248 3 1 0 1.020768 0.814299 -0.450082 4 7 0 0.639931 -0.000031 0.008236 5 5 0 -0.955577 -0.000060 -0.109151 6 1 0 -1.388925 1.061275 0.221702 7 1 0 -1.388999 -1.061449 0.221514 --------------------------------------------------------------------- Rotational constants (GHZ): 98.5062474 20.7518870 19.1286975 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.1838323793 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.36D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Lowest energy guess from the checkpoint file: "H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH3_AGB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 -0.000711 0.000019 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000230 0.002041 -0.000020 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7526 S= 0.5013 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5488502189 A.U. after 12 cycles NFock= 12 Conv=0.61D-09 -V/T= 2.0088 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000427323 0.006960469 0.000021551 2 1 -0.003121498 -0.004387926 -0.007248671 3 1 -0.003113541 -0.004376944 0.007181457 4 7 -0.001222132 0.002049222 0.000064158 5 5 0.003598839 -0.003184185 -0.000038541 6 1 0.002144329 0.001476433 0.001190053 7 1 0.002141327 0.001462932 -0.001170006 ------------------------------------------------------------------- Cartesian Forces: Max 0.007248671 RMS 0.003489269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009004994 RMS 0.003751782 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01602 0.06222 0.07041 0.15042 Eigenvalues --- 0.16000 0.16000 0.16036 0.16828 0.24454 Eigenvalues --- 0.26185 0.26402 0.31855 0.32408 1.32052 RFO step: Lambda=-4.25834383D-04 EMin= 2.30001253D-03 Quartic linear search produced a step of 0.00533. Iteration 1 RMS(Cart)= 0.00923301 RMS(Int)= 0.00016575 Iteration 2 RMS(Cart)= 0.00012918 RMS(Int)= 0.00012509 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93437 0.00670 -0.00007 -0.00138 -0.00145 1.93292 R2 1.90675 0.00900 -0.00008 0.00653 0.00645 1.91320 R3 1.90687 0.00894 -0.00008 0.00643 0.00636 1.91323 R4 3.02322 0.00785 0.00015 0.03213 0.03228 3.05550 R5 2.25479 0.00224 0.00002 0.00805 0.00807 2.26286 R6 2.25483 0.00223 0.00002 0.00803 0.00805 2.26288 A1 1.85210 0.00132 0.00003 0.00471 0.00474 1.85684 A2 1.85236 0.00130 0.00003 0.00464 0.00467 1.85703 A3 2.03876 -0.00232 0.00008 -0.00566 -0.00559 2.03317 A4 1.86927 0.00028 0.00001 0.00119 0.00119 1.87046 A5 1.92180 -0.00018 -0.00007 -0.00207 -0.00215 1.91965 A6 1.92099 -0.00014 -0.00007 -0.00194 -0.00202 1.91897 A7 1.91968 0.00123 -0.00039 -0.01074 -0.01138 1.90829 A8 1.91978 0.00123 -0.00038 -0.01066 -0.01131 1.90847 A9 2.19256 -0.00225 -0.00008 -0.00126 -0.00172 2.19084 D1 1.24733 -0.00039 -0.00064 -0.01461 -0.01517 1.23216 D2 -1.23742 0.00038 0.00063 0.01013 0.01067 -1.22675 D3 -2.92253 -0.00047 -0.00060 -0.01413 -0.01464 -2.93717 D4 0.87590 0.00030 0.00067 0.01061 0.01120 0.88710 D5 -0.86569 -0.00032 -0.00068 -0.01511 -0.01570 -0.88139 D6 2.93274 0.00045 0.00059 0.00964 0.01014 2.94288 Item Value Threshold Converged? Maximum Force 0.009005 0.000450 NO RMS Force 0.003752 0.000300 NO Maximum Displacement 0.019614 0.001800 NO RMS Displacement 0.009210 0.001200 NO Predicted change in Energy=-2.151899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.463046 2.214533 0.001731 2 1 0 1.390225 0.806541 -0.815506 3 1 0 1.391319 0.803449 0.813966 4 7 0 1.797161 1.247786 -0.000210 5 5 0 3.400500 1.038798 -0.001047 6 1 0 3.842490 1.357709 1.065179 7 1 0 3.842856 1.367452 -1.064171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.629608 0.000000 3 H 1.629732 1.629475 0.000000 4 N 1.022857 1.012423 1.012435 0.000000 5 B 2.266294 2.181397 2.180928 1.616903 0.000000 6 H 2.743505 3.139167 2.525580 2.308790 1.197455 7 H 2.741749 2.528212 3.139352 2.308940 1.197466 6 7 6 H 0.000000 7 H 2.129373 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.031061 -0.002528 0.956590 2 1 0 1.028969 -0.813238 -0.457046 3 1 0 1.027967 0.816230 -0.452543 4 7 0 0.646138 -0.000028 0.008927 5 5 0 -0.966030 -0.000042 -0.114723 6 1 0 -1.390315 1.064658 0.232109 7 1 0 -1.390496 -1.064714 0.232015 --------------------------------------------------------------------- Rotational constants (GHZ): 97.5158575 20.4219424 18.8503878 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.9797858948 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH3_AGB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000610 0.000188 0.000025 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5491663837 A.U. after 12 cycles NFock= 12 Conv=0.35D-09 -V/T= 2.0092 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000335492 0.006291513 0.000022437 2 1 -0.001955484 -0.002862831 -0.004654701 3 1 -0.001969297 -0.002870189 0.004623331 4 7 0.000370215 -0.000950336 0.000019553 5 5 0.000672214 -0.001385248 -0.000020524 6 1 0.001611658 0.000897808 -0.000498883 7 1 0.001606185 0.000879283 0.000508788 ------------------------------------------------------------------- Cartesian Forces: Max 0.006291513 RMS 0.002365923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006055976 RMS 0.002552105 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 DE= -3.16D-04 DEPred=-2.15D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 7.1352D-01 1.5401D-01 Trust test= 1.47D+00 RLast= 5.13D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01751 0.06270 0.07098 0.13088 Eigenvalues --- 0.16000 0.16000 0.16042 0.18343 0.19186 Eigenvalues --- 0.26185 0.27288 0.31856 0.33239 0.91150 RFO step: Lambda=-1.27142653D-04 EMin= 2.29987627D-03 Quartic linear search produced a step of 1.01286. Iteration 1 RMS(Cart)= 0.01172470 RMS(Int)= 0.00016475 Iteration 2 RMS(Cart)= 0.00009405 RMS(Int)= 0.00013580 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93292 0.00606 -0.00147 0.00705 0.00558 1.93850 R2 1.91320 0.00578 0.00653 0.00040 0.00693 1.92014 R3 1.91323 0.00577 0.00644 0.00051 0.00695 1.92017 R4 3.05550 0.00381 0.03270 0.00325 0.03595 3.09145 R5 2.26286 0.00039 0.00818 -0.00449 0.00368 2.26654 R6 2.26288 0.00038 0.00815 -0.00450 0.00365 2.26653 A1 1.85684 0.00112 0.00480 0.00392 0.00870 1.86554 A2 1.85703 0.00110 0.00473 0.00385 0.00855 1.86558 A3 2.03317 -0.00215 -0.00566 -0.01028 -0.01597 2.01719 A4 1.87046 0.00021 0.00121 0.00152 0.00272 1.87318 A5 1.91965 -0.00006 -0.00217 0.00088 -0.00131 1.91834 A6 1.91897 -0.00002 -0.00205 0.00105 -0.00101 1.91796 A7 1.90829 0.00155 -0.01153 0.00718 -0.00463 1.90367 A8 1.90847 0.00154 -0.01145 0.00711 -0.00462 1.90385 A9 2.19084 -0.00249 -0.00174 -0.00767 -0.00983 2.18101 D1 1.23216 -0.00028 -0.01536 -0.00356 -0.01883 1.21334 D2 -1.22675 0.00028 0.01081 -0.00656 0.00416 -1.22260 D3 -2.93717 -0.00039 -0.01483 -0.00509 -0.01981 -2.95699 D4 0.88710 0.00017 0.01134 -0.00809 0.00317 0.89027 D5 -0.88139 -0.00018 -0.01590 -0.00207 -0.01789 -0.89928 D6 2.94288 0.00038 0.01027 -0.00507 0.00510 2.94797 Item Value Threshold Converged? Maximum Force 0.006056 0.000450 NO RMS Force 0.002552 0.000300 NO Maximum Displacement 0.020534 0.001800 NO RMS Displacement 0.011706 0.001200 NO Predicted change in Energy=-1.615676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.469420 2.219906 0.005052 2 1 0 1.380902 0.805592 -0.820891 3 1 0 1.380453 0.796988 0.816114 4 7 0 1.787865 1.244788 0.000042 5 5 0 3.409827 1.031503 -0.000279 6 1 0 3.849577 1.368014 1.063651 7 1 0 3.849553 1.369477 -1.063748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.640213 0.000000 3 H 1.640254 1.637027 0.000000 4 N 1.025810 1.016092 1.016112 0.000000 5 B 2.275414 2.200222 2.199967 1.635924 0.000000 6 H 2.740712 3.156291 2.546355 2.323167 1.199402 7 H 2.744194 2.543852 3.155643 2.323306 1.199397 6 7 6 H 0.000000 7 H 2.127399 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.022907 0.004288 0.966330 2 1 0 1.037819 -0.820696 -0.451231 3 1 0 1.038082 0.816314 -0.458736 4 7 0 0.654313 -0.000014 0.009039 5 5 0 -0.976527 0.000012 -0.119833 6 1 0 -1.398063 1.063765 0.239755 7 1 0 -1.398302 -1.063634 0.239771 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6800097 20.0351690 18.5396728 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7469629922 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.39D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH3_AGB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001937 0.000828 0.000059 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5493636887 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0096 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000141782 0.002446443 0.000014030 2 1 -0.000758765 -0.001004497 -0.001852445 3 1 -0.000774614 -0.000985339 0.001832868 4 7 0.002383032 -0.000901880 0.000013866 5 5 -0.002327466 -0.000656644 -0.000015590 6 1 0.000810614 0.000541234 -0.001004442 7 1 0.000808982 0.000560684 0.001011713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002446443 RMS 0.001239129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369559 RMS 0.001040855 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -1.97D-04 DEPred=-1.62D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 7.1352D-01 1.6758D-01 Trust test= 1.22D+00 RLast= 5.59D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01570 0.06394 0.07092 0.13339 Eigenvalues --- 0.16000 0.16000 0.16017 0.16990 0.21924 Eigenvalues --- 0.26185 0.28049 0.31856 0.33745 0.74388 RFO step: Lambda=-3.74837321D-05 EMin= 2.29800255D-03 Quartic linear search produced a step of 0.23039. Iteration 1 RMS(Cart)= 0.00464864 RMS(Int)= 0.00002613 Iteration 2 RMS(Cart)= 0.00001903 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93850 0.00237 0.00129 -0.00007 0.00122 1.93972 R2 1.92014 0.00223 0.00160 0.00106 0.00266 1.92279 R3 1.92017 0.00222 0.00160 0.00101 0.00261 1.92278 R4 3.09145 -0.00076 0.00828 -0.00372 0.00456 3.09601 R5 2.26654 -0.00044 0.00085 -0.00165 -0.00080 2.26574 R6 2.26653 -0.00044 0.00084 -0.00165 -0.00081 2.26572 A1 1.86554 0.00037 0.00200 0.00044 0.00243 1.86797 A2 1.86558 0.00035 0.00197 0.00028 0.00224 1.86782 A3 2.01719 -0.00082 -0.00368 -0.00295 -0.00664 2.01056 A4 1.87318 0.00014 0.00063 0.00151 0.00214 1.87532 A5 1.91834 0.00000 -0.00030 0.00041 0.00010 1.91844 A6 1.91796 0.00004 -0.00023 0.00060 0.00036 1.91832 A7 1.90367 0.00098 -0.00107 0.00141 0.00031 1.90398 A8 1.90385 0.00097 -0.00107 0.00135 0.00025 1.90410 A9 2.18101 -0.00170 -0.00226 -0.00843 -0.01074 2.17027 D1 1.21334 -0.00028 -0.00434 -0.00376 -0.00808 1.20526 D2 -1.22260 0.00029 0.00096 0.00558 0.00652 -1.21607 D3 -2.95699 -0.00038 -0.00457 -0.00495 -0.00950 -2.96649 D4 0.89027 0.00020 0.00073 0.00438 0.00510 0.89536 D5 -0.89928 -0.00018 -0.00412 -0.00250 -0.00661 -0.90589 D6 2.94797 0.00039 0.00117 0.00683 0.00799 2.95596 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.009580 0.001800 NO RMS Displacement 0.004653 0.001200 NO Predicted change in Energy=-2.502918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.474490 2.220919 0.005446 2 1 0 1.377965 0.804875 -0.822845 3 1 0 1.377157 0.795774 0.817690 4 7 0 1.785767 1.242814 0.000081 5 5 0 3.409928 1.027743 -0.000193 6 1 0 3.851218 1.371763 1.060211 7 1 0 3.851073 1.372380 -1.060449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.643339 0.000000 3 H 1.643244 1.640560 0.000000 4 N 1.026455 1.017497 1.017492 0.000000 5 B 2.273680 2.203474 2.203384 1.638339 0.000000 6 H 2.735404 3.159785 2.551775 2.325208 1.198977 7 H 2.739398 2.548486 3.159137 2.325296 1.198969 6 7 6 H 0.000000 7 H 2.120661 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.016552 0.005082 0.969965 2 1 0 1.040401 -0.822903 -0.449343 3 1 0 1.041021 0.817634 -0.458114 4 7 0 0.655666 -0.000011 0.009056 5 5 0 -0.977367 0.000019 -0.122683 6 1 0 -1.400309 1.060415 0.243684 7 1 0 -1.400493 -1.060245 0.243829 --------------------------------------------------------------------- Rotational constants (GHZ): 96.5705545 19.9798444 18.5079348 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7124996882 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.39D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH3_AGB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000226 0.000556 0.000010 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5494018531 A.U. after 11 cycles NFock= 11 Conv=0.41D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000261467 0.001546797 -0.000002203 2 1 -0.000386304 -0.000412619 -0.000736047 3 1 -0.000397107 -0.000404869 0.000742903 4 7 0.002337352 -0.001062327 -0.000000018 5 5 -0.002480662 -0.000537066 -0.000011578 6 1 0.000594334 0.000423249 -0.000527037 7 1 0.000593853 0.000446835 0.000533981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480662 RMS 0.000948114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001553146 RMS 0.000632622 Search for a local minimum. Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -3.82D-05 DEPred=-2.50D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 7.1352D-01 7.0001D-02 Trust test= 1.52D+00 RLast= 2.33D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01425 0.06447 0.06903 0.11106 Eigenvalues --- 0.15808 0.16000 0.16000 0.16124 0.24559 Eigenvalues --- 0.26185 0.28057 0.31856 0.35122 0.55050 RFO step: Lambda=-2.15518218D-05 EMin= 2.29922774D-03 Quartic linear search produced a step of 0.96693. Iteration 1 RMS(Cart)= 0.00536722 RMS(Int)= 0.00003082 Iteration 2 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93972 0.00155 0.00118 0.00173 0.00291 1.94263 R2 1.92279 0.00093 0.00257 -0.00063 0.00193 1.92473 R3 1.92278 0.00093 0.00252 -0.00056 0.00196 1.92475 R4 3.09601 -0.00133 0.00441 -0.00707 -0.00266 3.09335 R5 2.26574 -0.00013 -0.00078 0.00045 -0.00033 2.26541 R6 2.26572 -0.00013 -0.00078 0.00046 -0.00032 2.26540 A1 1.86797 0.00010 0.00235 -0.00086 0.00149 1.86946 A2 1.86782 0.00010 0.00217 -0.00075 0.00142 1.86924 A3 2.01056 -0.00032 -0.00642 0.00020 -0.00622 2.00433 A4 1.87532 -0.00002 0.00207 -0.00096 0.00111 1.87643 A5 1.91844 0.00007 0.00010 0.00107 0.00117 1.91961 A6 1.91832 0.00009 0.00035 0.00112 0.00146 1.91978 A7 1.90398 0.00064 0.00030 0.00255 0.00283 1.90681 A8 1.90410 0.00063 0.00024 0.00249 0.00271 1.90681 A9 2.17027 -0.00113 -0.01039 -0.00510 -0.01552 2.15475 D1 1.20526 -0.00019 -0.00781 0.00280 -0.00501 1.20025 D2 -1.21607 0.00022 0.00631 0.00533 0.01163 -1.20445 D3 -2.96649 -0.00023 -0.00919 0.00263 -0.00655 -2.97304 D4 0.89536 0.00018 0.00493 0.00516 0.01008 0.90545 D5 -0.90589 -0.00016 -0.00639 0.00278 -0.00360 -0.90950 D6 2.95596 0.00025 0.00773 0.00531 0.01303 2.96899 Item Value Threshold Converged? Maximum Force 0.001553 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.010518 0.001800 NO RMS Displacement 0.005376 0.001200 NO Predicted change in Energy=-2.298478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.480055 2.222082 0.004000 2 1 0 1.374923 0.802644 -0.823323 3 1 0 1.374439 0.796026 0.819553 4 7 0 1.784774 1.240294 0.000005 5 5 0 3.407335 1.023883 -0.000558 6 1 0 3.853116 1.373504 1.055934 7 1 0 3.852955 1.377834 -1.055669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646305 0.000000 3 H 1.646183 1.642889 0.000000 4 N 1.027996 1.018521 1.018531 0.000000 5 B 2.269385 2.203767 2.203898 1.636930 0.000000 6 H 2.730946 3.162108 2.556011 2.326106 1.198803 7 H 2.732453 2.554499 3.161961 2.326099 1.198798 6 7 6 H 0.000000 7 H 2.111607 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.009184 0.002011 0.974300 2 1 0 1.042899 -0.822505 -0.450255 3 1 0 1.043371 0.820380 -0.453643 4 7 0 0.655653 -0.000007 0.009008 5 5 0 -0.975714 0.000014 -0.125830 6 1 0 -1.403210 1.055852 0.247775 7 1 0 -1.403244 -1.055755 0.247919 --------------------------------------------------------------------- Rotational constants (GHZ): 96.5630237 19.9852522 18.5338381 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7098327753 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.38D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH3_AGB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000862 0.000715 -0.000017 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5494310593 A.U. after 10 cycles NFock= 10 Conv=0.99D-09 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000269711 0.000201066 -0.000012783 2 1 -0.000103149 0.000032039 0.000020839 3 1 -0.000090952 0.000029030 -0.000022559 4 7 0.001672080 -0.000330063 0.000011538 5 5 -0.001615048 -0.000381947 0.000000882 6 1 0.000203430 0.000220223 -0.000018690 7 1 0.000203350 0.000229653 0.000020773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672080 RMS 0.000533587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001206688 RMS 0.000297030 Search for a local minimum. Step number 9 out of a maximum of 31 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 4 3 5 6 7 8 9 DE= -2.92D-05 DEPred=-2.30D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 7.1352D-01 8.5640D-02 Trust test= 1.27D+00 RLast= 2.85D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00229 0.01376 0.06490 0.06837 0.09117 Eigenvalues --- 0.15771 0.16000 0.16001 0.16239 0.20716 Eigenvalues --- 0.26185 0.29252 0.31856 0.33768 0.53372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.92835161D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37211 -0.37211 Iteration 1 RMS(Cart)= 0.00255690 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94263 0.00027 0.00108 -0.00016 0.00093 1.94356 R2 1.92473 0.00001 0.00072 -0.00048 0.00024 1.92497 R3 1.92475 0.00001 0.00073 -0.00051 0.00022 1.92496 R4 3.09335 -0.00121 -0.00099 -0.00616 -0.00715 3.08620 R5 2.26541 0.00012 -0.00012 0.00032 0.00020 2.26561 R6 2.26540 0.00013 -0.00012 0.00033 0.00021 2.26561 A1 1.86946 -0.00016 0.00055 -0.00147 -0.00091 1.86854 A2 1.86924 -0.00014 0.00053 -0.00131 -0.00078 1.86846 A3 2.00433 0.00023 -0.00232 0.00243 0.00011 2.00444 A4 1.87643 -0.00009 0.00041 -0.00087 -0.00046 1.87597 A5 1.91961 0.00007 0.00043 0.00052 0.00095 1.92056 A6 1.91978 0.00006 0.00054 0.00042 0.00096 1.92074 A7 1.90681 0.00012 0.00105 0.00022 0.00127 1.90809 A8 1.90681 0.00012 0.00101 0.00020 0.00120 1.90801 A9 2.15475 -0.00030 -0.00578 -0.00199 -0.00778 2.14697 D1 1.20025 -0.00009 -0.00186 -0.00021 -0.00207 1.19818 D2 -1.20445 0.00011 0.00433 0.00219 0.00651 -1.19794 D3 -2.97304 -0.00008 -0.00244 -0.00003 -0.00246 -2.97551 D4 0.90545 0.00012 0.00375 0.00237 0.00612 0.91156 D5 -0.90950 -0.00011 -0.00134 -0.00052 -0.00186 -0.91136 D6 2.96899 0.00009 0.00485 0.00187 0.00672 2.97571 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.005143 0.001800 NO RMS Displacement 0.002559 0.001200 NO Predicted change in Energy=-7.301727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.482190 2.221984 0.002997 2 1 0 1.374645 0.801920 -0.822824 3 1 0 1.374547 0.796882 0.819977 4 7 0 1.786078 1.239422 -0.000049 5 5 0 3.404648 1.021722 -0.000795 6 1 0 3.852816 1.373782 1.053995 7 1 0 3.852673 1.380556 -1.053360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646247 0.000000 3 H 1.646196 1.642808 0.000000 4 N 1.028487 1.018648 1.018647 0.000000 5 B 2.266382 2.201126 2.201257 1.633144 0.000000 6 H 2.728353 3.160823 2.555268 2.323890 1.198908 7 H 2.728201 2.555111 3.160883 2.323833 1.198909 6 7 6 H 0.000000 7 H 2.107366 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.006898 -0.000097 0.975150 2 1 0 1.043020 -0.821383 -0.451143 3 1 0 1.043182 0.821426 -0.450945 4 7 0 0.654175 0.000004 0.009038 5 5 0 -0.973267 0.000006 -0.127317 6 1 0 -1.403036 1.053680 0.250108 7 1 0 -1.402959 -1.053686 0.250151 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6303169 20.0481071 18.5979096 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7417257841 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH3_AGB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000594 0.000227 -0.000020 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5494402485 A.U. after 11 cycles NFock= 11 Conv=0.28D-09 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000197435 0.000005510 -0.000004840 2 1 -0.000065076 0.000040595 0.000063499 3 1 -0.000056759 0.000032097 -0.000061267 4 7 0.000735381 -0.000070126 -0.000000321 5 5 -0.000596142 -0.000137564 0.000002960 6 1 0.000089257 0.000064630 0.000159579 7 1 0.000090774 0.000064858 -0.000159610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735381 RMS 0.000223874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411362 RMS 0.000129183 Search for a local minimum. Step number 10 out of a maximum of 31 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 4 3 5 6 7 8 9 10 DE= -9.19D-06 DEPred=-7.30D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 7.1352D-01 4.8197D-02 Trust test= 1.26D+00 RLast= 1.61D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.01619 0.06480 0.06590 0.07468 Eigenvalues --- 0.13856 0.16000 0.16001 0.16181 0.19246 Eigenvalues --- 0.26185 0.29932 0.31856 0.33857 0.51466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.71313926D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53717 -0.70572 0.16854 Iteration 1 RMS(Cart)= 0.00113151 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94356 0.00006 0.00001 0.00062 0.00063 1.94419 R2 1.92497 -0.00004 -0.00020 0.00022 0.00002 1.92499 R3 1.92496 -0.00004 -0.00021 0.00024 0.00003 1.92500 R4 3.08620 -0.00041 -0.00339 -0.00119 -0.00459 3.08161 R5 2.26561 0.00019 0.00016 0.00045 0.00062 2.26622 R6 2.26561 0.00019 0.00017 0.00045 0.00062 2.26623 A1 1.86854 -0.00013 -0.00074 -0.00059 -0.00133 1.86721 A2 1.86846 -0.00012 -0.00066 -0.00057 -0.00123 1.86723 A3 2.00444 0.00022 0.00111 0.00093 0.00204 2.00649 A4 1.87597 -0.00008 -0.00043 -0.00062 -0.00106 1.87491 A5 1.92056 0.00005 0.00032 0.00039 0.00070 1.92126 A6 1.92074 0.00004 0.00027 0.00032 0.00059 1.92133 A7 1.90809 0.00002 0.00021 0.00160 0.00181 1.90990 A8 1.90801 0.00002 0.00019 0.00164 0.00183 1.90984 A9 2.14697 -0.00003 -0.00156 0.00080 -0.00077 2.14620 D1 1.19818 0.00000 -0.00027 0.00172 0.00146 1.19963 D2 -1.19794 0.00000 0.00154 -0.00229 -0.00075 -1.19869 D3 -2.97551 0.00002 -0.00022 0.00191 0.00169 -2.97382 D4 0.91156 0.00002 0.00159 -0.00211 -0.00052 0.91104 D5 -0.91136 -0.00003 -0.00039 0.00157 0.00118 -0.91018 D6 2.97571 -0.00002 0.00142 -0.00244 -0.00103 2.97468 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.002664 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-1.458987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.480846 2.221853 0.002822 2 1 0 1.374977 0.801952 -0.822438 3 1 0 1.375034 0.797122 0.819750 4 7 0 1.787031 1.239656 -0.000066 5 5 0 3.403238 1.022599 -0.000828 6 1 0 3.853282 1.372970 1.054095 7 1 0 3.853190 1.380116 -1.053394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645716 0.000000 3 H 1.645730 1.642195 0.000000 4 N 1.028819 1.018661 1.018664 0.000000 5 B 2.265792 2.199449 2.199500 1.630717 0.000000 6 H 2.730244 3.160607 2.555040 2.323450 1.199234 7 H 2.729859 2.555221 3.160665 2.323411 1.199238 6 7 6 H 0.000000 7 H 2.107502 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.008195 -0.000451 0.974692 2 1 0 1.042702 -0.820878 -0.451524 3 1 0 1.042703 0.821317 -0.450767 4 7 0 0.653225 0.000005 0.009050 5 5 0 -0.971821 0.000002 -0.126830 6 1 0 -1.403569 1.053733 0.249211 7 1 0 -1.403504 -1.053769 0.249186 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6930220 20.0855935 18.6288313 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7589836169 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH3_AGB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000023 -0.000007 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5494418513 A.U. after 10 cycles NFock= 10 Conv=0.85D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000088457 -0.000007783 0.000001425 2 1 -0.000008439 -0.000001389 -0.000000137 3 1 -0.000005060 -0.000001902 -0.000001972 4 7 0.000114459 0.000092033 0.000000394 5 5 0.000044010 -0.000143361 -0.000000351 6 1 -0.000028866 0.000032375 0.000045953 7 1 -0.000027647 0.000030027 -0.000045312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143361 RMS 0.000053348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122235 RMS 0.000043409 Search for a local minimum. Step number 11 out of a maximum of 31 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 4 3 5 6 7 8 9 10 11 DE= -1.60D-06 DEPred=-1.46D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-03 DXNew= 7.1352D-01 2.0577D-02 Trust test= 1.10D+00 RLast= 6.86D-03 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.01536 0.06468 0.06740 0.07883 Eigenvalues --- 0.11408 0.16000 0.16001 0.16189 0.19752 Eigenvalues --- 0.26185 0.29107 0.31856 0.34012 0.53351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.26346542D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75940 0.48036 -0.35556 0.11580 Iteration 1 RMS(Cart)= 0.00039360 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94419 0.00002 -0.00027 0.00024 -0.00003 1.94416 R2 1.92499 0.00000 -0.00017 0.00010 -0.00007 1.92492 R3 1.92500 0.00000 -0.00018 0.00010 -0.00008 1.92492 R4 3.08161 0.00000 -0.00030 0.00026 -0.00005 3.08156 R5 2.26622 0.00004 -0.00006 0.00022 0.00016 2.26638 R6 2.26623 0.00004 -0.00006 0.00022 0.00016 2.26639 A1 1.86721 -0.00004 -0.00007 -0.00013 -0.00020 1.86701 A2 1.86723 -0.00004 -0.00006 -0.00015 -0.00021 1.86703 A3 2.00649 0.00012 0.00026 0.00057 0.00083 2.00732 A4 1.87491 -0.00001 0.00002 -0.00023 -0.00022 1.87469 A5 1.92126 -0.00002 -0.00008 -0.00004 -0.00011 1.92115 A6 1.92133 -0.00002 -0.00008 -0.00007 -0.00015 1.92118 A7 1.90990 -0.00007 -0.00046 -0.00024 -0.00070 1.90919 A8 1.90984 -0.00007 -0.00047 -0.00021 -0.00068 1.90917 A9 2.14620 0.00006 0.00012 -0.00016 -0.00004 2.14617 D1 1.19963 -0.00002 -0.00027 -0.00064 -0.00091 1.19873 D2 -1.19869 0.00002 0.00040 -0.00001 0.00039 -1.19830 D3 -2.97382 -0.00001 -0.00024 -0.00044 -0.00067 -2.97449 D4 0.91104 0.00004 0.00042 0.00020 0.00062 0.91166 D5 -0.91018 -0.00004 -0.00031 -0.00079 -0.00111 -0.91128 D6 2.97468 0.00000 0.00035 -0.00016 0.00019 2.97487 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001079 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-2.120767D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0288 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0187 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R4 R(4,5) 1.6307 -DE/DX = 0.0 ! ! R5 R(5,6) 1.1992 -DE/DX = 0.0 ! ! R6 R(5,7) 1.1992 -DE/DX = 0.0 ! ! A1 A(1,4,2) 106.9835 -DE/DX = 0.0 ! ! A2 A(1,4,3) 106.9845 -DE/DX = 0.0 ! ! A3 A(1,4,5) 114.9631 -DE/DX = 0.0001 ! ! A4 A(2,4,3) 107.4245 -DE/DX = 0.0 ! ! A5 A(2,4,5) 110.0803 -DE/DX = 0.0 ! ! A6 A(3,4,5) 110.0842 -DE/DX = 0.0 ! ! A7 A(4,5,6) 109.429 -DE/DX = -0.0001 ! ! A8 A(4,5,7) 109.4259 -DE/DX = -0.0001 ! ! A9 A(6,5,7) 122.9684 -DE/DX = 0.0001 ! ! D1 D(1,4,5,6) 68.734 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) -68.6799 -DE/DX = 0.0 ! ! D3 D(2,4,5,6) -170.3871 -DE/DX = 0.0 ! ! D4 D(2,4,5,7) 52.199 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) -52.1492 -DE/DX = 0.0 ! ! D6 D(3,4,5,7) 170.4369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.480846 2.221853 0.002822 2 1 0 1.374977 0.801952 -0.822438 3 1 0 1.375034 0.797122 0.819750 4 7 0 1.787031 1.239656 -0.000066 5 5 0 3.403238 1.022599 -0.000828 6 1 0 3.853282 1.372970 1.054095 7 1 0 3.853190 1.380116 -1.053394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645716 0.000000 3 H 1.645730 1.642195 0.000000 4 N 1.028819 1.018661 1.018664 0.000000 5 B 2.265792 2.199449 2.199500 1.630717 0.000000 6 H 2.730244 3.160607 2.555040 2.323450 1.199234 7 H 2.729859 2.555221 3.160665 2.323411 1.199238 6 7 6 H 0.000000 7 H 2.107502 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.008195 -0.000451 0.974692 2 1 0 1.042702 -0.820878 -0.451524 3 1 0 1.042703 0.821317 -0.450767 4 7 0 0.653225 0.000005 0.009050 5 5 0 -0.971821 0.000002 -0.126830 6 1 0 -1.403569 1.053733 0.249211 7 1 0 -1.403504 -1.053769 0.249186 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6930220 20.0855935 18.6288313 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.42000 -6.68469 -0.95253 -0.55186 -0.54884 Alpha occ. eigenvalues -- -0.50501 -0.34288 -0.28020 -0.10793 Alpha virt. eigenvalues -- 0.02665 0.10001 0.10371 0.20100 0.22480 Alpha virt. eigenvalues -- 0.24502 0.45356 0.47103 0.48288 0.54410 Alpha virt. eigenvalues -- 0.66476 0.67704 0.75260 0.79569 0.79713 Alpha virt. eigenvalues -- 0.83937 0.96041 0.97413 1.19518 1.20166 Alpha virt. eigenvalues -- 1.33362 1.51736 1.51784 1.62193 1.71611 Alpha virt. eigenvalues -- 1.71648 2.00421 2.16919 2.19152 2.26106 Alpha virt. eigenvalues -- 2.28559 2.33440 2.33624 2.38012 2.57417 Alpha virt. eigenvalues -- 2.60668 2.73145 2.87881 2.89186 3.11725 Alpha virt. eigenvalues -- 3.16112 3.24105 3.35600 3.37439 3.59203 Alpha virt. eigenvalues -- 4.08002 Beta occ. eigenvalues -- -14.42019 -6.67552 -0.95110 -0.55115 -0.54457 Beta occ. eigenvalues -- -0.49082 -0.33232 -0.27386 Beta virt. eigenvalues -- 0.02315 0.04122 0.10333 0.10455 0.21463 Beta virt. eigenvalues -- 0.24281 0.26057 0.46081 0.48249 0.52932 Beta virt. eigenvalues -- 0.57345 0.67412 0.68138 0.76031 0.79715 Beta virt. eigenvalues -- 0.79884 0.84312 0.97167 0.98386 1.21515 Beta virt. eigenvalues -- 1.22363 1.35436 1.52690 1.55610 1.64333 Beta virt. eigenvalues -- 1.72752 1.74431 2.00726 2.17292 2.19251 Beta virt. eigenvalues -- 2.26163 2.29027 2.34204 2.34622 2.38770 Beta virt. eigenvalues -- 2.58245 2.61189 2.73412 2.88085 2.89435 Beta virt. eigenvalues -- 3.12061 3.16789 3.24663 3.36107 3.37585 Beta virt. eigenvalues -- 3.61681 4.08211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.489541 -0.023364 -0.023354 0.295248 -0.026300 -0.000903 2 H -0.023364 0.413435 -0.020986 0.341538 -0.018998 0.002948 3 H -0.023354 -0.020986 0.413434 0.341523 -0.018984 -0.001456 4 N 0.295248 0.341538 0.341523 6.480106 0.172743 -0.029929 5 B -0.026300 -0.018998 -0.018984 0.172743 4.191243 0.415744 6 H -0.000903 0.002948 -0.001456 -0.029929 0.415744 0.735158 7 H -0.000906 -0.001452 0.002948 -0.029934 0.415744 -0.020914 7 1 H -0.000906 2 H -0.001452 3 H 0.002948 4 N -0.029934 5 B 0.415744 6 H -0.020914 7 H 0.735169 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.113704 -0.004635 -0.004621 -0.039681 -0.019908 -0.002493 2 H -0.004635 0.002553 0.000304 0.007140 -0.005257 -0.000101 3 H -0.004621 0.000304 0.002539 0.007121 -0.005239 0.000107 4 N -0.039681 0.007140 0.007121 0.019711 -0.029326 0.002074 5 B -0.019908 -0.005257 -0.005239 -0.029326 1.143848 -0.000218 6 H -0.002493 -0.000101 0.000107 0.002074 -0.000218 -0.047165 7 H -0.002494 0.000108 -0.000102 0.002074 -0.000214 0.001353 7 1 H -0.002494 2 H 0.000108 3 H -0.000102 4 N 0.002074 5 B -0.000214 6 H 0.001353 7 H -0.047171 Mulliken charges and spin densities: 1 2 1 H 0.290038 0.039870 2 H 0.306879 0.000112 3 H 0.306874 0.000109 4 N -0.571295 -0.030887 5 B -0.131193 1.083684 6 H -0.100648 -0.046444 7 H -0.100656 -0.046445 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 N 0.332498 0.009205 5 B -0.332498 0.990795 Electronic spatial extent (au): = 105.3113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6060 Y= 0.0000 Z= 0.5173 Tot= 5.6299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0961 YY= -14.6435 ZZ= -14.9815 XY= 0.0001 XZ= -0.6292 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8557 YY= 0.5969 ZZ= 0.2589 XY= 0.0001 XZ= -0.6292 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9718 YYY= 0.0016 ZZZ= 3.2252 XYY= 7.9618 XXY= 0.0001 XXZ= 0.6161 XZZ= 7.8318 YZZ= -0.0015 YYZ= -0.5959 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.0849 YYYY= -34.0141 ZZZZ= -24.3969 XXXY= 0.0003 XXXZ= -1.8224 YYYX= 0.0016 YYYZ= 0.0001 ZZZX= -1.0261 ZZZY= 0.0001 XXYY= -22.7656 XXZZ= -21.4118 YYZZ= -9.7763 XXYZ= 0.0002 YYXZ= -1.7043 ZZXY= -0.0015 N-N= 3.575898361688D+01 E-N=-2.622719698070D+02 KE= 8.175286568694D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01991 88.99759 31.75655 29.68640 2 H(1) 0.00271 12.10889 4.32075 4.03909 3 H(1) 0.00270 12.07045 4.30703 4.02627 4 N(14) 0.02592 8.37360 2.98791 2.79313 5 B(11) 0.18354 263.26839 93.94070 87.81688 6 H(1) -0.00585 -26.12903 -9.32349 -8.71571 7 H(1) -0.00585 -26.13026 -9.32393 -8.71612 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010186 -0.007344 -0.002841 2 Atom 0.014034 -0.006037 -0.007996 3 Atom 0.014027 -0.006033 -0.007993 4 Atom 0.007602 -0.000833 -0.006769 5 Atom -0.217063 -0.209129 0.426192 6 Atom -0.029177 0.017488 0.011689 7 Atom -0.029180 0.017493 0.011687 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000003 0.007068 -0.000002 2 Atom -0.010278 0.002060 0.000378 3 Atom 0.010278 0.002067 -0.000372 4 Atom 0.000006 -0.001137 0.000014 5 Atom 0.000001 0.029123 -0.000010 6 Atom -0.024496 -0.004358 0.014765 7 Atom 0.024493 -0.004356 -0.014765 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -3.919 -1.398 -1.307 0.0000 1.0000 0.0004 1 H(1) Bbb -0.0059 -3.169 -1.131 -1.057 -0.4014 -0.0003 0.9159 Bcc 0.0133 7.087 2.529 2.364 0.9159 -0.0002 0.4014 Baa -0.0108 -5.788 -2.065 -1.931 0.3794 0.8410 -0.3857 2 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 0.0929 0.3801 0.9203 Bcc 0.0185 9.860 3.518 3.289 0.9206 -0.3849 0.0661 Baa -0.0108 -5.785 -2.064 -1.930 -0.3796 0.8411 0.3853 3 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 0.0924 -0.3799 0.9204 Bcc 0.0185 9.857 3.517 3.288 0.9205 0.3850 0.0665 Baa -0.0069 -0.265 -0.094 -0.088 0.0784 -0.0023 0.9969 4 N(14) Bbb -0.0008 -0.032 -0.011 -0.011 -0.0004 1.0000 0.0024 Bcc 0.0077 0.297 0.106 0.099 0.9969 0.0006 -0.0784 Baa -0.2184 -37.390 -13.342 -12.472 0.9990 -0.0001 -0.0451 5 B(11) Bbb -0.2091 -35.806 -12.776 -11.944 0.0001 1.0000 0.0000 Bcc 0.4275 73.196 26.118 24.415 0.0451 0.0000 0.9990 Baa -0.0397 -21.205 -7.566 -7.073 0.9151 0.4014 -0.0377 6 H(1) Bbb 0.0026 1.371 0.489 0.457 0.2366 -0.4590 0.8563 Bcc 0.0372 19.833 7.077 6.616 -0.3264 0.7926 0.5150 Baa -0.0397 -21.205 -7.566 -7.073 0.9151 -0.4014 -0.0377 7 H(1) Bbb 0.0026 1.371 0.489 0.457 0.2366 0.4590 0.8564 Bcc 0.0372 19.834 7.077 6.616 0.3264 0.7926 -0.5150 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|UB3LYP|6-31G(d,p)|B1H5N1(2)|AB6511 |11-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9||NH3BH3 Optimisation||0,2|H,1.4808457057,2.2218527486,0. 0028221583|H,1.374976619,0.8019516495,-0.822438306|H,1.3750342255,0.79 7121614,0.8197500516|N,1.7870312793,1.2396560704,-0.000066123|B,3.4032 381323,1.0225994461,-0.0008279129|H,3.8532821231,1.372969528,1.0540954 39|H,3.853189515,1.3801163734,-1.0533943069||Version=EM64W-G09RevD.01| State=2-A|HF=-82.5494419|S2=0.75231|S2-1=0.|S2A=0.750003|RMSD=8.507e-0 10|RMSF=5.335e-005|Dipole=-2.1926315,0.3136846,0.0010952|Quadrupole=-0 .5873691,0.1436152,0.4437539,0.5069028,0.0016984,-0.0009713|PG=C01 [X( B1H5N1)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 13:36:27 2013.