Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5052. 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 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight ub3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H 1.0082 -0.00045 0.97469 H 1.0427 -0.82088 -0.45152 H 1.0427 0.82132 -0.45077 N 0.65323 0.00001 0.00905 B -0.97182 0. -0.12683 H -1.40357 1.05373 0.24921 H -1.4035 -1.05377 0.24919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0288 estimate D2E/DX2 ! ! R2 R(2,4) 1.0187 estimate D2E/DX2 ! ! R3 R(3,4) 1.0187 estimate D2E/DX2 ! ! R4 R(4,5) 1.6307 estimate D2E/DX2 ! ! R5 R(5,6) 1.1992 estimate D2E/DX2 ! ! R6 R(5,7) 1.1992 estimate D2E/DX2 ! ! A1 A(1,4,2) 106.9835 estimate D2E/DX2 ! ! A2 A(1,4,3) 106.9845 estimate D2E/DX2 ! ! A3 A(1,4,5) 114.9632 estimate D2E/DX2 ! ! A4 A(2,4,3) 107.4244 estimate D2E/DX2 ! ! A5 A(2,4,5) 110.0803 estimate D2E/DX2 ! ! A6 A(3,4,5) 110.0842 estimate D2E/DX2 ! ! A7 A(4,5,6) 109.429 estimate D2E/DX2 ! ! A8 A(4,5,7) 109.4259 estimate D2E/DX2 ! ! A9 A(6,5,7) 122.9684 estimate D2E/DX2 ! ! D1 D(1,4,5,6) 68.7339 estimate D2E/DX2 ! ! D2 D(1,4,5,7) -68.6799 estimate D2E/DX2 ! ! D3 D(2,4,5,6) -170.3871 estimate D2E/DX2 ! ! D4 D(2,4,5,7) 52.199 estimate D2E/DX2 ! ! D5 D(3,4,5,6) -52.1493 estimate D2E/DX2 ! ! D6 D(3,4,5,7) 170.4369 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 1.008195 -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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645717 0.000000 3 H 1.645730 1.642195 0.000000 4 N 1.028819 1.018661 1.018665 0.000000 5 B 2.265792 2.199448 2.199500 1.630717 0.000000 6 H 2.730244 3.160607 2.555041 2.323450 1.199234 7 H 2.729859 2.555221 3.160666 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): 96.6930040 20.0855961 18.6288344 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 35.7589830107 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 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) = -82.5494418514 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 ********************************************************************** 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 -- 2.60667 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 1.143847 -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 -0.571294 -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= -22.7657 XXZZ= -21.4118 YYZZ= -9.7763 XXYZ= 0.0002 YYXZ= -1.7043 ZZXY= -0.0015 N-N= 3.575898301069D+01 E-N=-2.622719679032D+02 KE= 8.175286485572D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01991 88.99766 31.75658 29.68643 2 H(1) 0.00271 12.10888 4.32075 4.03909 3 H(1) 0.00270 12.07047 4.30704 4.02628 4 N(14) 0.02592 8.37361 2.98791 2.79314 5 B(11) 0.18354 263.26857 93.94077 87.81694 6 H(1) -0.00585 -26.12901 -9.32348 -8.71570 7 H(1) -0.00585 -26.13024 -9.32392 -8.71611 -------------------------------------------------------- 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 --------------------------------------------------------------------------------- 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 0.000087955 0.000001374 -0.000012237 2 1 0.000008431 -0.000000386 -0.000001827 3 1 0.000004722 -0.000002348 -0.000001909 4 7 -0.000109496 0.000000818 0.000097455 5 5 -0.000051258 -0.000000019 -0.000140903 6 1 0.000030479 0.000045831 0.000031032 7 1 0.000029168 -0.000045270 0.000028389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140903 RMS 0.000053301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122243 RMS 0.000043402 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.02705 0.06468 0.07071 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21786 Eigenvalues --- 0.24721 0.24721 0.42960 0.44552 0.44552 RFO step: Lambda=-3.48108634D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043224 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94419 0.00002 0.00000 0.00004 0.00004 1.94423 R2 1.92499 0.00000 0.00000 0.00001 0.00001 1.92500 R3 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 R4 3.08161 0.00000 0.00000 -0.00001 -0.00001 3.08160 R5 2.26622 0.00004 0.00000 0.00016 0.00016 2.26638 R6 2.26623 0.00004 0.00000 0.00015 0.00015 2.26639 A1 1.86721 -0.00004 0.00000 -0.00019 -0.00019 1.86702 A2 1.86723 -0.00004 0.00000 -0.00020 -0.00020 1.86703 A3 2.00649 0.00012 0.00000 0.00084 0.00084 2.00733 A4 1.87491 -0.00001 0.00000 -0.00021 -0.00021 1.87470 A5 1.92126 -0.00002 0.00000 -0.00013 -0.00013 1.92113 A6 1.92133 -0.00002 0.00000 -0.00017 -0.00017 1.92116 A7 1.90990 -0.00007 0.00000 -0.00077 -0.00077 1.90913 A8 1.90984 -0.00007 0.00000 -0.00074 -0.00074 1.90910 A9 2.14620 0.00006 0.00000 -0.00012 -0.00012 2.14608 D1 1.19963 -0.00002 0.00000 -0.00111 -0.00111 1.19852 D2 -1.19869 0.00002 0.00000 0.00042 0.00042 -1.19827 D3 -2.97382 -0.00001 0.00000 -0.00087 -0.00087 -2.97468 D4 0.91105 0.00004 0.00000 0.00066 0.00066 0.91171 D5 -0.91018 -0.00004 0.00000 -0.00131 -0.00131 -0.91149 D6 2.97468 0.00000 0.00000 0.00022 0.00022 2.97490 Item Value Threshold Converged? Maximum Force 0.000122 0.000015 NO RMS Force 0.000043 0.000010 NO Maximum Displacement 0.001215 0.000060 NO RMS Displacement 0.000432 0.000040 NO Predicted change in Energy=-1.738625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.008290 -0.000297 0.974709 2 1 0 1.042518 -0.820887 -0.451310 3 1 0 1.042534 0.821184 -0.450803 4 7 0 0.652955 0.000010 0.009177 5 5 0 -0.972022 0.000036 -0.127473 6 1 0 -1.403187 1.053746 0.249563 7 1 0 -1.403157 -1.053833 0.249156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645622 0.000000 3 H 1.645628 1.642072 0.000000 4 N 1.028842 1.018666 1.018666 0.000000 5 B 2.266373 2.199354 2.199378 1.630713 0.000000 6 H 2.729847 3.160213 2.554632 2.322900 1.199318 7 H 2.729734 2.554652 3.160228 2.322881 1.199320 6 7 6 H 0.000000 7 H 2.107579 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 1.008727 -0.000122 0.974512 2 1 0 1.042526 -0.820980 -0.451364 3 1 0 1.042540 0.821091 -0.451165 4 7 0 0.653101 0.000003 0.009087 5 5 0 -0.971918 0.000001 -0.127074 6 1 0 -1.402970 1.053781 0.249895 7 1 0 -1.402938 -1.053798 0.249884 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6737921 20.0872374 18.6310163 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 35.7593781485 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_BH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 -0.000062 0.000002 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) = -82.5494420266 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 0.000029001 0.000000730 0.000000299 2 1 0.000009703 -0.000007033 -0.000003783 3 1 0.000008843 0.000007356 -0.000003977 4 7 -0.000000909 -0.000001143 0.000018776 5 5 -0.000019047 -0.000000458 -0.000009509 6 1 -0.000013456 0.000016475 -0.000000466 7 1 -0.000014135 -0.000015927 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029001 RMS 0.000011678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047383 RMS 0.000016637 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.75D-07 DEPred=-1.74D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00229 0.03182 0.06458 0.06697 0.12734 Eigenvalues --- 0.16000 0.16000 0.16000 0.17148 0.23232 Eigenvalues --- 0.24325 0.24721 0.42894 0.44550 0.44618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.43778985D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00898 -0.00898 Iteration 1 RMS(Cart)= 0.00021279 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94423 0.00001 0.00000 0.00003 0.00003 1.94426 R2 1.92500 0.00001 0.00000 0.00003 0.00003 1.92503 R3 1.92500 0.00001 0.00000 0.00003 0.00003 1.92502 R4 3.08160 0.00005 0.00000 0.00022 0.00022 3.08182 R5 2.26638 0.00002 0.00000 0.00009 0.00010 2.26648 R6 2.26639 0.00002 0.00000 0.00009 0.00009 2.26648 A1 1.86702 -0.00002 0.00000 -0.00009 -0.00010 1.86693 A2 1.86703 -0.00002 0.00000 -0.00010 -0.00010 1.86693 A3 2.00733 0.00004 0.00001 0.00034 0.00034 2.00767 A4 1.87470 -0.00001 0.00000 -0.00010 -0.00010 1.87460 A5 1.92113 0.00000 0.00000 -0.00002 -0.00003 1.92111 A6 1.92116 0.00000 0.00000 -0.00004 -0.00005 1.92112 A7 1.90913 0.00001 -0.00001 0.00009 0.00008 1.90921 A8 1.90910 0.00001 -0.00001 0.00010 0.00010 1.90920 A9 2.14608 -0.00001 0.00000 0.00008 0.00008 2.14616 D1 1.19852 0.00001 -0.00001 0.00001 0.00000 1.19853 D2 -1.19827 -0.00001 0.00000 -0.00027 -0.00027 -1.19854 D3 -2.97468 0.00001 -0.00001 0.00011 0.00010 -2.97459 D4 0.91171 0.00000 0.00001 -0.00018 -0.00017 0.91154 D5 -0.91149 0.00000 -0.00001 -0.00006 -0.00007 -0.91156 D6 2.97490 -0.00001 0.00000 -0.00034 -0.00034 2.97456 Item Value Threshold Converged? Maximum Force 0.000047 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.000688 0.000060 NO RMS Displacement 0.000213 0.000040 NO Predicted change in Energy=-1.945732D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.008655 -0.000238 0.974698 2 1 0 1.042539 -0.820894 -0.451251 3 1 0 1.042555 0.821139 -0.450836 4 7 0 0.652993 0.000010 0.009269 5 5 0 -0.972098 0.000047 -0.127408 6 1 0 -1.403361 1.053803 0.249549 7 1 0 -1.403353 -1.053909 0.248999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645586 0.000000 3 H 1.645587 1.642033 0.000000 4 N 1.028857 1.018680 1.018679 0.000000 5 B 2.266720 2.199450 2.199460 1.630829 0.000000 6 H 2.730322 3.160385 2.554834 2.323103 1.199368 7 H 2.730319 2.554806 3.160386 2.323096 1.199369 6 7 6 H 0.000000 7 H 2.107711 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 1.009144 0.000004 0.974403 2 1 0 1.042529 -0.821022 -0.451345 3 1 0 1.042543 0.821011 -0.451357 4 7 0 0.653144 0.000001 0.009099 5 5 0 -0.971995 0.000001 -0.127008 6 1 0 -1.403127 1.053853 0.249826 7 1 0 -1.403117 -1.053858 0.249824 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6745262 20.0840736 18.6279683 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 35.7575589029 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_BH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000023 0.000001 Ang= 0.00 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) = -82.5494420495 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000009176 0.000000140 0.000004256 2 1 -0.000001518 -0.000002287 -0.000001286 3 1 -0.000001693 0.000002854 -0.000001425 4 7 0.000000059 -0.000000741 0.000003877 5 5 -0.000010040 -0.000000269 0.000004361 6 1 0.000002117 -0.000006382 -0.000004846 7 1 0.000001898 0.000006686 -0.000004937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010040 RMS 0.000004372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011779 RMS 0.000004739 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.29D-08 DEPred=-1.95D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 6.84D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.03048 0.06035 0.06466 0.11048 Eigenvalues --- 0.16000 0.16000 0.16279 0.17056 0.22574 Eigenvalues --- 0.24721 0.27584 0.42704 0.44552 0.44559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.31930138D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22061 -0.21572 -0.00489 Iteration 1 RMS(Cart)= 0.00007927 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94426 0.00001 0.00001 0.00002 0.00002 1.94428 R2 1.92503 0.00000 0.00001 0.00000 0.00001 1.92503 R3 1.92502 0.00000 0.00001 0.00000 0.00001 1.92503 R4 3.08182 0.00001 0.00005 0.00000 0.00005 3.08187 R5 2.26648 -0.00001 0.00002 -0.00005 -0.00003 2.26645 R6 2.26648 -0.00001 0.00002 -0.00005 -0.00003 2.26645 A1 1.86693 0.00000 -0.00002 0.00000 -0.00002 1.86691 A2 1.86693 0.00000 -0.00002 0.00000 -0.00002 1.86691 A3 2.00767 0.00001 0.00008 0.00007 0.00015 2.00782 A4 1.87460 0.00000 -0.00002 0.00001 -0.00002 1.87458 A5 1.92111 0.00000 -0.00001 -0.00004 -0.00005 1.92106 A6 1.92112 -0.00001 -0.00001 -0.00004 -0.00006 1.92106 A7 1.90921 0.00000 0.00001 0.00001 0.00003 1.90924 A8 1.90920 0.00000 0.00002 0.00002 0.00004 1.90923 A9 2.14616 0.00000 0.00002 0.00003 0.00005 2.14621 D1 1.19853 0.00000 0.00000 0.00005 0.00005 1.19857 D2 -1.19854 0.00000 -0.00006 -0.00002 -0.00008 -1.19861 D3 -2.97459 0.00000 0.00002 0.00008 0.00009 -2.97449 D4 0.91154 0.00000 -0.00003 0.00000 -0.00003 0.91151 D5 -0.91156 0.00000 -0.00002 0.00003 0.00001 -0.91155 D6 2.97456 0.00000 -0.00007 -0.00004 -0.00011 2.97445 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000285 0.000060 NO RMS Displacement 0.000079 0.000040 NO Predicted change in Energy=-2.158444D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.008805 -0.000231 0.974707 2 1 0 1.042514 -0.820894 -0.451244 3 1 0 1.042522 0.821136 -0.450837 4 7 0 0.653004 0.000009 0.009317 5 5 0 -0.972114 0.000047 -0.127376 6 1 0 -1.403400 1.053803 0.249507 7 1 0 -1.403400 -1.053910 0.248943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645588 0.000000 3 H 1.645587 1.642030 0.000000 4 N 1.028870 1.018684 1.018684 0.000000 5 B 2.266854 2.199445 2.199448 1.630856 0.000000 6 H 2.730501 3.160385 2.554829 2.323138 1.199354 7 H 2.730515 2.554810 3.160384 2.323137 1.199354 6 7 6 H 0.000000 7 H 2.107713 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 1.009322 0.000020 0.974359 2 1 0 1.042490 -0.821026 -0.451385 3 1 0 1.042497 0.821004 -0.451419 4 7 0 0.653154 0.000000 0.009104 5 5 0 -0.972015 0.000000 -0.126973 6 1 0 -1.403159 1.053857 0.249792 7 1 0 -1.403158 -1.053856 0.249793 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6764091 20.0833713 18.6272965 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 35.7572130254 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_BH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000013 0.000000 Ang= 0.00 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) = -82.5494420521 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.000000945 -0.000000103 0.000001085 2 1 -0.000002347 0.000000292 0.000000241 3 1 -0.000002495 -0.000000186 0.000000181 4 7 0.000000770 -0.000000048 -0.000000226 5 5 0.000000838 -0.000000017 0.000002810 6 1 0.000001158 -0.000002138 -0.000002085 7 1 0.000001132 0.000002200 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002810 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003050 RMS 0.000001672 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.55D-09 DEPred=-2.16D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.61D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.02575 0.05846 0.06462 0.10864 Eigenvalues --- 0.15938 0.16000 0.16001 0.17113 0.23743 Eigenvalues --- 0.24721 0.27600 0.42555 0.44552 0.45079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.55064179D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.42849 -0.50962 0.07310 0.00804 Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94428 0.00000 0.00001 0.00000 0.00001 1.94429 R2 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 R3 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 R4 3.08187 0.00000 0.00000 -0.00002 -0.00001 3.08186 R5 2.26645 0.00000 -0.00002 0.00001 -0.00001 2.26644 R6 2.26645 0.00000 -0.00002 0.00001 -0.00001 2.26644 A1 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A2 1.86691 0.00000 0.00000 0.00000 0.00001 1.86691 A3 2.00782 0.00000 0.00003 0.00001 0.00004 2.00786 A4 1.87458 0.00000 0.00000 0.00001 0.00001 1.87459 A5 1.92106 0.00000 -0.00002 -0.00001 -0.00003 1.92103 A6 1.92106 0.00000 -0.00002 -0.00001 -0.00003 1.92103 A7 1.90924 0.00000 0.00001 0.00001 0.00002 1.90925 A8 1.90923 0.00000 0.00001 0.00001 0.00002 1.90925 A9 2.14621 0.00000 0.00001 0.00002 0.00003 2.14624 D1 1.19857 0.00000 0.00003 0.00002 0.00005 1.19862 D2 -1.19861 0.00000 -0.00001 -0.00001 -0.00002 -1.19864 D3 -2.97449 0.00000 0.00004 0.00003 0.00007 -2.97443 D4 0.91151 0.00000 0.00000 0.00000 -0.00001 0.91150 D5 -0.91155 0.00000 0.00002 0.00002 0.00004 -0.91151 D6 2.97445 0.00000 -0.00002 -0.00001 -0.00003 2.97442 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000083 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-2.628114D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.008849 -0.000238 0.974714 2 1 0 1.042492 -0.820892 -0.451249 3 1 0 1.042495 0.821141 -0.450831 4 7 0 0.653007 0.000008 0.009335 5 5 0 -0.972104 0.000045 -0.127355 6 1 0 -1.403403 1.053806 0.249476 7 1 0 -1.403405 -1.053910 0.248929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645593 0.000000 3 H 1.645592 1.642033 0.000000 4 N 1.028873 1.018682 1.018682 0.000000 5 B 2.266877 2.199419 2.199419 1.630850 0.000000 6 H 2.730557 3.160365 2.554795 2.323140 1.199346 7 H 2.730560 2.554791 3.160365 2.323140 1.199346 6 7 6 H 0.000000 7 H 2.107716 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 1.009371 0.000005 0.974346 2 1 0 1.042462 -0.821019 -0.451417 3 1 0 1.042463 0.821014 -0.451426 4 7 0 0.653154 0.000000 0.009105 5 5 0 -0.972010 0.000000 -0.126955 6 1 0 -1.403163 1.053858 0.249769 7 1 0 -1.403163 -1.053858 0.249769 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6771380 20.0835044 18.6273674 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 35.7572955777 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_BH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000004 0.000000 Ang= 0.00 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) = -82.5494420524 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 -0.000000125 -0.000000049 0.000000141 2 1 -0.000000486 0.000000072 0.000000153 3 1 -0.000000552 -0.000000097 0.000000138 4 7 -0.000000934 0.000000057 -0.000000098 5 5 0.000001880 0.000000028 0.000000284 6 1 0.000000110 0.000000033 -0.000000323 7 1 0.000000106 -0.000000044 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002102 RMS 0.000000520 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.35D-10 DEPred=-2.63D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.26D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00229 0.02285 0.05862 0.06461 0.10886 Eigenvalues --- 0.14452 0.16000 0.16001 0.17181 0.23508 Eigenvalues --- 0.24721 0.26438 0.42664 0.44550 0.44699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.37350025D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.47658 -0.62888 0.16720 -0.01201 -0.00291 Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94429 0.00000 0.00000 0.00000 0.00000 1.94429 R2 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 R3 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 R4 3.08186 0.00000 -0.00001 0.00000 -0.00001 3.08185 R5 2.26644 0.00000 0.00000 0.00000 0.00000 2.26644 R6 2.26644 0.00000 0.00000 0.00000 0.00000 2.26644 A1 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.00786 0.00000 0.00000 0.00000 0.00000 2.00787 A4 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A5 1.92103 0.00000 -0.00001 0.00000 -0.00001 1.92103 A6 1.92103 0.00000 -0.00001 0.00000 -0.00001 1.92103 A7 1.90925 0.00000 0.00000 0.00000 0.00000 1.90926 A8 1.90925 0.00000 0.00000 0.00000 0.00000 1.90926 A9 2.14624 0.00000 0.00001 0.00000 0.00001 2.14625 D1 1.19862 0.00000 0.00001 0.00000 0.00001 1.19864 D2 -1.19864 0.00000 0.00000 0.00000 0.00000 -1.19864 D3 -2.97443 0.00000 0.00002 0.00000 0.00002 -2.97441 D4 0.91150 0.00000 0.00000 0.00000 0.00000 0.91150 D5 -0.91151 0.00000 0.00001 0.00000 0.00001 -0.91149 D6 2.97442 0.00000 0.00000 0.00000 0.00000 2.97441 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-1.926312D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0289 -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) 1.6308 -DE/DX = 0.0 ! ! R5 R(5,6) 1.1993 -DE/DX = 0.0 ! ! R6 R(5,7) 1.1993 -DE/DX = 0.0 ! ! A1 A(1,4,2) 106.9662 -DE/DX = 0.0 ! ! A2 A(1,4,3) 106.9661 -DE/DX = 0.0 ! ! A3 A(1,4,5) 115.042 -DE/DX = 0.0 ! ! A4 A(2,4,3) 107.406 -DE/DX = 0.0 ! ! A5 A(2,4,5) 110.067 -DE/DX = 0.0 ! ! A6 A(3,4,5) 110.0671 -DE/DX = 0.0 ! ! A7 A(4,5,6) 109.3921 -DE/DX = 0.0 ! ! A8 A(4,5,7) 109.3921 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.9704 -DE/DX = 0.0 ! ! D1 D(1,4,5,6) 68.6761 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) -68.6767 -DE/DX = 0.0 ! ! D3 D(2,4,5,6) -170.4222 -DE/DX = 0.0 ! ! D4 D(2,4,5,7) 52.2249 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) -52.2255 -DE/DX = 0.0 ! ! D6 D(3,4,5,7) 170.4216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.008849 -0.000238 0.974714 2 1 0 1.042492 -0.820892 -0.451249 3 1 0 1.042495 0.821141 -0.450831 4 7 0 0.653007 0.000008 0.009335 5 5 0 -0.972104 0.000045 -0.127355 6 1 0 -1.403403 1.053806 0.249476 7 1 0 -1.403405 -1.053910 0.248929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645593 0.000000 3 H 1.645592 1.642033 0.000000 4 N 1.028873 1.018682 1.018682 0.000000 5 B 2.266877 2.199419 2.199419 1.630850 0.000000 6 H 2.730557 3.160365 2.554795 2.323140 1.199346 7 H 2.730560 2.554791 3.160365 2.323140 1.199346 6 7 6 H 0.000000 7 H 2.107716 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 1.009371 0.000005 0.974346 2 1 0 1.042462 -0.821019 -0.451417 3 1 0 1.042463 0.821014 -0.451426 4 7 0 0.653154 0.000000 0.009105 5 5 0 -0.972010 0.000000 -0.126955 6 1 0 -1.403163 1.053858 0.249769 7 1 0 -1.403163 -1.053858 0.249769 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6771380 20.0835044 18.6273674 ********************************************************************** 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 -- -14.41997 -6.68477 -0.95250 -0.55180 -0.54878 Alpha occ. eigenvalues -- -0.50502 -0.34283 -0.28021 -0.10804 Alpha virt. eigenvalues -- 0.02665 0.10000 0.10372 0.20091 0.22482 Alpha virt. eigenvalues -- 0.24495 0.45358 0.47105 0.48282 0.54417 Alpha virt. eigenvalues -- 0.66487 0.67677 0.75274 0.79568 0.79716 Alpha virt. eigenvalues -- 0.83932 0.96031 0.97408 1.19539 1.20145 Alpha virt. eigenvalues -- 1.33357 1.51737 1.51775 1.62214 1.71590 Alpha virt. eigenvalues -- 1.71615 2.00434 2.16923 2.19166 2.26103 Alpha virt. eigenvalues -- 2.28555 2.33385 2.33585 2.38046 2.57373 Alpha virt. eigenvalues -- 2.60638 2.73190 2.87866 2.89185 3.11711 Alpha virt. eigenvalues -- 3.16081 3.24064 3.35608 3.37458 3.59200 Alpha virt. eigenvalues -- 4.07995 Beta occ. eigenvalues -- -14.42016 -6.67559 -0.95107 -0.55109 -0.54450 Beta occ. eigenvalues -- -0.49084 -0.33228 -0.27387 Beta virt. eigenvalues -- 0.02310 0.04119 0.10335 0.10456 0.21453 Beta virt. eigenvalues -- 0.24281 0.26053 0.46083 0.48253 0.52924 Beta virt. eigenvalues -- 0.57351 0.67423 0.68110 0.76044 0.79717 Beta virt. eigenvalues -- 0.79885 0.84308 0.97156 0.98384 1.21534 Beta virt. eigenvalues -- 1.22338 1.35435 1.52727 1.55564 1.64352 Beta virt. eigenvalues -- 1.72735 1.74396 2.00739 2.17296 2.19265 Beta virt. eigenvalues -- 2.26161 2.29028 2.34145 2.34583 2.38805 Beta virt. eigenvalues -- 2.58203 2.61162 2.73457 2.88070 2.89435 Beta virt. eigenvalues -- 3.12048 3.16759 3.24624 3.36115 3.37604 Beta virt. eigenvalues -- 3.61678 4.08203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.489714 -0.023367 -0.023367 0.295100 -0.026183 -0.000909 2 H -0.023367 0.413524 -0.020989 0.341496 -0.018988 0.002951 3 H -0.023367 -0.020989 0.413524 0.341496 -0.018988 -0.001455 4 N 0.295100 0.341496 0.341496 6.480501 0.172613 -0.029945 5 B -0.026183 -0.018988 -0.018988 0.172613 4.190947 0.415684 6 H -0.000909 0.002951 -0.001455 -0.029945 0.415684 0.735340 7 H -0.000909 -0.001455 0.002951 -0.029945 0.415684 -0.020917 7 1 H -0.000909 2 H -0.001455 3 H 0.002951 4 N -0.029945 5 B 0.415684 6 H -0.020917 7 H 0.735340 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.113862 -0.004626 -0.004627 -0.039822 -0.019806 -0.002500 2 H -0.004626 0.002537 0.000302 0.007135 -0.005245 -0.000102 3 H -0.004627 0.000302 0.002537 0.007135 -0.005246 0.000108 4 N -0.039822 0.007135 0.007135 0.019850 -0.029356 0.002089 5 B -0.019806 -0.005245 -0.005246 -0.029356 1.143593 -0.000260 6 H -0.002500 -0.000102 0.000108 0.002089 -0.000260 -0.047067 7 H -0.002500 0.000108 -0.000102 0.002089 -0.000260 0.001365 7 1 H -0.002500 2 H 0.000108 3 H -0.000102 4 N 0.002089 5 B -0.000260 6 H 0.001365 7 H -0.047067 Mulliken charges and spin densities: 1 2 1 H 0.289922 0.039982 2 H 0.306830 0.000108 3 H 0.306830 0.000108 4 N -0.571315 -0.030882 5 B -0.130768 1.083418 6 H -0.100749 -0.046367 7 H -0.100749 -0.046367 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 N 0.332266 0.009316 5 B -0.332266 0.990684 Electronic spatial extent (au): = 105.3159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6052 Y= 0.0000 Z= 0.5155 Tot= 5.6288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0943 YY= -14.6452 ZZ= -14.9819 XY= 0.0000 XZ= -0.6277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8538 YY= 0.5953 ZZ= 0.2586 XY= 0.0000 XZ= -0.6277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9736 YYY= 0.0000 ZZZ= 3.2212 XYY= 7.9613 XXY= 0.0000 XXZ= 0.6182 XZZ= 7.8313 YZZ= 0.0000 YYZ= -0.5968 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.0871 YYYY= -34.0208 ZZZZ= -24.4037 XXXY= 0.0000 XXXZ= -1.8144 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.0263 ZZZY= 0.0000 XXYY= -22.7721 XXZZ= -21.4096 YYZZ= -9.7769 XXYZ= 0.0000 YYXZ= -1.7036 ZZXY= 0.0000 N-N= 3.575729557769D+01 E-N=-2.622685756578D+02 KE= 8.175265359165D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01993 89.09491 31.79128 29.71886 2 H(1) 0.00270 12.08329 4.31162 4.03055 3 H(1) 0.00270 12.08376 4.31178 4.03071 4 N(14) 0.02606 8.41856 3.00395 2.80813 5 B(11) 0.18396 263.87165 94.15596 88.01811 6 H(1) -0.00582 -25.99415 -9.27536 -8.67072 7 H(1) -0.00582 -25.99416 -9.27536 -8.67072 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010167 -0.007322 -0.002845 2 Atom 0.014033 -0.006036 -0.007996 3 Atom 0.014033 -0.006036 -0.007996 4 Atom 0.007603 -0.000787 -0.006816 5 Atom -0.216971 -0.209047 0.426018 6 Atom -0.029178 0.017498 0.011680 7 Atom -0.029178 0.017498 0.011680 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.007057 0.000000 2 Atom -0.010279 0.002069 0.000379 3 Atom 0.010279 0.002069 -0.000379 4 Atom 0.000000 -0.001183 0.000000 5 Atom 0.000000 0.029066 0.000000 6 Atom -0.024453 -0.004357 0.014783 7 Atom 0.024453 -0.004357 -0.014783 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -3.907 -1.394 -1.303 0.0000 1.0000 0.0000 1 H(1) Bbb -0.0059 -3.168 -1.130 -1.057 -0.4013 0.0000 0.9159 Bcc 0.0133 7.075 2.524 2.360 0.9159 0.0000 0.4013 Baa -0.0108 -5.789 -2.066 -1.931 0.3794 0.8406 -0.3866 2 H(1) Bbb -0.0076 -4.071 -1.453 -1.358 0.0930 0.3811 0.9199 Bcc 0.0185 9.860 3.518 3.289 0.9206 -0.3849 0.0664 Baa -0.0108 -5.789 -2.066 -1.931 -0.3794 0.8406 0.3866 3 H(1) Bbb -0.0076 -4.071 -1.453 -1.358 0.0930 -0.3811 0.9199 Bcc 0.0185 9.860 3.518 3.289 0.9206 0.3849 0.0664 Baa -0.0069 -0.267 -0.095 -0.089 0.0812 0.0000 0.9967 4 N(14) Bbb -0.0008 -0.030 -0.011 -0.010 0.0000 1.0000 0.0000 Bcc 0.0077 0.297 0.106 0.099 0.9967 0.0000 -0.0812 Baa -0.2183 -37.373 -13.336 -12.466 0.9990 0.0000 -0.0451 5 B(11) Bbb -0.2090 -35.792 -12.771 -11.939 0.0000 1.0000 0.0000 Bcc 0.4273 73.165 26.107 24.405 0.0451 0.0000 0.9990 Baa -0.0397 -21.188 -7.560 -7.068 0.9153 0.4010 -0.0377 6 H(1) Bbb 0.0025 1.357 0.484 0.453 0.2366 -0.4594 0.8561 Bcc 0.0372 19.831 7.076 6.615 -0.3260 0.7925 0.5154 Baa -0.0397 -21.188 -7.560 -7.068 0.9153 -0.4010 -0.0377 7 H(1) Bbb 0.0025 1.357 0.484 0.453 0.2366 0.4594 0.8561 Bcc 0.0372 19.831 7.076 6.615 0.3260 0.7925 -0.5154 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|UB3LYP|6-31G(d,p)|B1H5N1(2)|AB6511 |11-Oct-2013|0||# opt=tight ub3lyp/6-31g(d,p) geom=connectivity int=ul trafine scf=conver=9||NH3BH3 Optimisation||0,2|H,1.0088494416,-0.00023 79882,0.9747137228|H,1.0424917728,-0.8208921264,-0.451249229|H,1.04249 50053,0.8211406535,-0.4508314419|N,0.653006753,0.0000078575,0.00933513 44|B,-0.9721043438,0.0000449907,-0.1273547326|H,-1.4034027846,1.053806 0209,0.2494755125|H,-1.4034048443,-1.0539104079,0.2489290339||Version= EM64W-G09RevD.01|State=2-A|HF=-82.5494421|S2=0.752307|S2-1=0.|S2A=0.75 0003|RMSD=2.562e-010|RMSF=5.050e-007|Dipole=2.2051673,-0.0000552,0.203 6572|Quadrupole=-0.634424,0.4425599,0.1918641,0.0001228,-0.4669657,0.0 000655|PG=C01 [X(B1H5N1)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 14:08:19 2013.