Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5008. 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 10-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\hl3611\3rd year labs\HL_NH3BH3_OPTIMISATION.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ NH3BH3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.32345 0.93092 0. H -1.32367 -0.63635 -0.90492 H -1.32373 -0.63639 0.90486 H 0.96741 -1.15869 0.00006 H 0.96693 0.40854 -0.90498 H 0.96695 0.40862 0.90492 N 0.57191 -0.11401 0. B -0.92834 -0.11401 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.117 estimate D2E/DX2 ! ! R5 R(5,7) 1.1172 estimate D2E/DX2 ! ! R6 R(6,7) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1957 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7359 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1987 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7071 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7282 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9967 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0088 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9984 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9958 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.992 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9866 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.323453 0.930924 0.000000 2 1 0 -1.323675 -0.636349 -0.904922 3 1 0 -1.323734 -0.636394 0.904863 4 1 0 0.967411 -1.158686 0.000060 5 1 0 0.966933 0.408535 -0.904978 6 1 0 0.966951 0.408617 0.904921 7 7 0 0.571911 -0.114007 0.000000 8 5 0 -0.928339 -0.114007 0.000000 --------------------------------------------------------------------- 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 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 N 2.164321 2.164479 2.164517 1.117038 1.117174 8 B 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 N 1.117173 0.000000 8 B 2.164288 1.500250 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.228567 0.077245 1.042038 2 1 0 -1.228798 0.863817 -0.587849 3 1 0 -1.228850 -0.941018 -0.454091 4 1 0 1.062290 -0.077299 -1.041858 5 1 0 1.061814 0.941132 0.454162 6 1 0 1.061839 -0.863808 0.588055 7 7 0 0.666793 -0.000004 -0.000041 8 5 0 -0.833457 -0.000009 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0983637 20.0980561 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274035041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 5.69D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1836754193 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43760 -6.62437 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23256 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45128 0.45130 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73652 0.75662 Alpha virt. eigenvalues -- 0.75667 0.86745 0.97677 0.97679 1.13700 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43831 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45718 2.45721 2.57989 2.68577 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748096 -0.017996 -0.017997 0.005360 -0.003240 -0.003242 2 H -0.017996 0.748030 -0.017981 -0.003235 -0.003238 0.005358 3 H -0.017997 -0.017981 0.748013 -0.003236 0.005357 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454182 -0.021390 -0.021391 5 H -0.003240 -0.003238 0.005357 -0.021390 0.454184 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454191 7 N -0.028924 -0.028907 -0.028906 0.321677 0.321686 0.321683 8 B 0.422629 0.422630 0.422636 -0.033096 -0.033125 -0.033125 7 8 1 H -0.028924 0.422629 2 H -0.028907 0.422630 3 H -0.028906 0.422636 4 H 0.321677 -0.033096 5 H 0.321686 -0.033125 6 H 0.321683 -0.033125 7 N 6.402937 0.250714 8 B 0.250714 3.638191 Mulliken charges: 1 1 H -0.104687 2 H -0.104662 3 H -0.104651 4 H 0.301129 5 H 0.301144 6 H 0.301141 7 N -0.531959 8 B -0.057456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371455 8 B -0.371455 Electronic spatial extent (au): = 109.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6587 Y= 0.0000 Z= 0.0003 Tot= 5.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1935 YY= -14.9498 ZZ= -14.9505 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8289 YY= 0.4148 ZZ= 0.4141 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6007 YYY= 0.4288 ZZZ= -1.8972 XYY= 7.5297 XXY= -0.0002 XXZ= -0.0011 XZZ= 7.5299 YZZ= -0.4287 YYZ= 1.8987 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6001 YYYY= -31.3543 ZZZZ= -31.3548 XXXY= -0.0004 XXXZ= -0.0035 YYYX= 0.2666 YYYZ= 0.0002 ZZZX= -1.1798 ZZZY= -0.0001 XXYY= -20.6875 XXZZ= -20.6859 YYZZ= -10.4509 XXYZ= 0.0002 YYXZ= 1.1798 ZZXY= -0.2666 N-N= 4.172740350406D+01 E-N=-2.756667035688D+02 KE= 8.241612091695D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011212861 0.052305292 -0.000002509 2 1 -0.011202027 -0.026147668 -0.045292725 3 1 -0.011216069 -0.026149507 0.045295365 4 1 -0.015277955 0.058006408 0.000003067 5 1 -0.015244179 -0.029035612 0.050298242 6 1 -0.015252532 -0.029040997 -0.050292600 7 7 0.096464178 0.000078371 -0.000001650 8 5 -0.017058555 -0.000016286 -0.000007189 ------------------------------------------------------------------- Cartesian Forces: Max 0.096464178 RMS 0.034754306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059718185 RMS 0.028229303 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.00981573D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059879 RMS(Int)= 0.00110059 Iteration 2 RMS(Cart)= 0.00155188 RMS(Int)= 0.00020303 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05289 0.00000 0.10341 0.10341 2.21449 R2 2.11110 0.05288 0.00000 0.10338 0.10338 2.21448 R3 2.11109 0.05289 0.00000 0.10340 0.10340 2.21449 R4 2.11090 -0.05966 0.00000 -0.11661 -0.11661 1.99429 R5 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R6 2.11115 -0.05972 0.00000 -0.11677 -0.11677 1.99438 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88840 -0.00660 0.00000 -0.02220 -0.02241 1.86599 A2 1.88837 -0.00660 0.00000 -0.02221 -0.02242 1.86596 A3 1.93271 0.00629 0.00000 0.02117 0.02094 1.95365 A4 1.88842 -0.00662 0.00000 -0.02225 -0.02246 1.86597 A5 1.93220 0.00634 0.00000 0.02132 0.02110 1.95331 A6 1.93222 0.00634 0.00000 0.02131 0.02109 1.95331 A7 1.88829 0.00846 0.00000 0.02845 0.02807 1.91636 A8 1.88831 0.00845 0.00000 0.02844 0.02805 1.91636 A9 1.93230 -0.00808 0.00000 -0.02716 -0.02755 1.90476 A10 1.88832 0.00846 0.00000 0.02846 0.02807 1.91640 A11 1.93251 -0.00810 0.00000 -0.02726 -0.02764 1.90487 A12 1.93257 -0.00810 0.00000 -0.02725 -0.02763 1.90494 D1 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D2 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D3 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D4 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D5 1.04715 0.00000 0.00000 0.00002 0.00001 1.04716 D6 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D7 1.04706 0.00000 0.00000 0.00001 0.00001 1.04707 D8 3.14136 0.00001 0.00000 0.00003 0.00003 3.14139 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.059718 0.000450 NO RMS Force 0.028229 0.000300 NO Maximum Displacement 0.124331 0.001800 NO RMS Displacement 0.060118 0.001200 NO Predicted change in Energy=-3.072693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.342067 0.993122 0.000004 2 1 0 -1.342173 -0.667454 -0.958790 3 1 0 -1.342250 -0.667500 0.958737 4 1 0 0.988338 -1.092892 0.000057 5 1 0 0.987999 0.375625 -0.847925 6 1 0 0.988005 0.375696 0.847866 7 7 0 0.594086 -0.113970 -0.000005 8 5 0 -0.957931 -0.113989 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917498 0.000000 3 H 1.917508 1.917527 0.000000 4 H 3.127658 2.555713 2.555713 0.000000 5 H 2.555288 2.555388 3.127652 1.695765 0.000000 6 H 2.555253 3.127602 2.555511 1.695739 1.695791 7 N 2.230323 2.230406 2.230467 1.055332 1.055386 8 B 1.171859 1.171855 1.171859 2.178582 2.178381 6 7 8 6 H 0.000000 7 N 1.055381 0.000000 8 B 2.178379 1.552017 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.247983 0.239107 1.080964 2 1 0 -1.248112 0.816617 -0.747500 3 1 0 -1.248195 -1.055662 -0.333395 4 1 0 1.082390 -0.211500 -0.955837 5 1 0 1.082076 0.933640 0.294871 6 1 0 1.082076 -0.722111 0.661200 7 7 0 0.688153 -0.000008 -0.000027 8 5 0 -0.863865 -0.000007 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5292028 19.1468284 19.1467066 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3771675814 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.05D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hl3611\3rd year labs\HL_NH3BH3_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997420 0.071786 -0.000003 0.000003 Ang= 8.23 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2156709767 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000930966 0.020431814 -0.000007360 2 1 -0.000947968 -0.010216705 -0.017692396 3 1 -0.000939590 -0.010212278 0.017694825 4 1 -0.008845095 0.024552872 0.000000195 5 1 -0.008824703 -0.012311379 0.021298097 6 1 -0.008829958 -0.012301069 -0.021295015 7 7 0.054427198 0.000062134 -0.000001138 8 5 -0.025108918 -0.000005388 0.000002793 ------------------------------------------------------------------- Cartesian Forces: Max 0.054427198 RMS 0.016949169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027927442 RMS 0.012297401 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05716 0.06207 0.06208 Eigenvalues --- 0.15281 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28462 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34154 RFO step: Lambda=-1.86494264D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70670. Iteration 1 RMS(Cart)= 0.04351230 RMS(Int)= 0.00174787 Iteration 2 RMS(Cart)= 0.00177287 RMS(Int)= 0.00085081 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00085080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21449 0.01961 0.07308 -0.01247 0.06061 2.27511 R2 2.21448 0.01961 0.07306 -0.01240 0.06066 2.27515 R3 2.21449 0.01961 0.07307 -0.01244 0.06064 2.27513 R4 1.99429 -0.02608 -0.08241 -0.00707 -0.08947 1.90481 R5 1.99439 -0.02612 -0.08252 -0.00712 -0.08964 1.90475 R6 1.99438 -0.02611 -0.08252 -0.00709 -0.08961 1.90478 R7 2.93289 0.02793 0.06913 0.03622 0.10535 3.03824 A1 1.86599 -0.00098 -0.01583 0.02000 0.00402 1.87001 A2 1.86596 -0.00097 -0.01584 0.02008 0.00409 1.87005 A3 1.95365 0.00088 0.01480 -0.01862 -0.00397 1.94968 A4 1.86597 -0.00098 -0.01587 0.02016 0.00414 1.87011 A5 1.95331 0.00092 0.01491 -0.01838 -0.00362 1.94968 A6 1.95331 0.00090 0.01490 -0.01847 -0.00373 1.94958 A7 1.91636 0.00643 0.01983 0.03066 0.04854 1.96489 A8 1.91636 0.00644 0.01983 0.03076 0.04862 1.96499 A9 1.90476 -0.00652 -0.01947 -0.03118 -0.05235 1.85241 A10 1.91640 0.00643 0.01984 0.03064 0.04852 1.96492 A11 1.90487 -0.00650 -0.01953 -0.03091 -0.05214 1.85273 A12 1.90494 -0.00652 -0.01952 -0.03111 -0.05233 1.85261 D1 3.14153 0.00000 -0.00001 0.00001 0.00001 3.14154 D2 -1.04734 0.00000 0.00001 0.00001 0.00002 -1.04732 D3 1.04715 0.00000 -0.00001 0.00002 0.00000 1.04715 D4 -1.04716 0.00000 -0.00001 -0.00010 -0.00011 -1.04727 D5 1.04716 0.00000 0.00001 -0.00010 -0.00009 1.04707 D6 -3.14154 0.00000 -0.00001 -0.00010 -0.00011 3.14154 D7 1.04707 0.00000 0.00001 0.00010 0.00011 1.04718 D8 3.14139 0.00001 0.00002 0.00010 0.00012 3.14151 D9 -1.04731 0.00000 0.00000 0.00010 0.00010 -1.04721 Item Value Threshold Converged? Maximum Force 0.027927 0.000450 NO RMS Force 0.012297 0.000300 NO Maximum Displacement 0.093287 0.001800 NO RMS Displacement 0.043647 0.001200 NO Predicted change in Energy=-8.221485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.331058 1.042487 -0.000021 2 1 0 -1.331296 -0.692170 -1.001552 3 1 0 -1.331172 -0.692239 1.001500 4 1 0 0.984289 -1.050339 0.000048 5 1 0 0.984180 0.354336 -0.811037 6 1 0 0.984071 0.354430 0.811034 7 7 0 0.611380 -0.113871 -0.000007 8 5 0 -0.996388 -0.113997 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003022 0.000000 3 H 2.003077 2.003052 0.000000 4 H 3.121017 2.548219 2.548038 0.000000 5 H 2.547867 2.548117 3.121132 1.622026 0.000000 6 H 2.547754 3.121180 2.547968 1.622058 1.622070 7 N 2.260582 2.260865 2.260759 1.007984 1.007952 8 B 1.203934 1.203957 1.203947 2.190848 2.190829 6 7 8 6 H 0.000000 7 N 1.007964 0.000000 8 B 2.190765 1.607768 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.234112 0.443091 1.068265 2 1 0 -1.234516 0.703585 -0.917746 3 1 0 -1.234353 -1.146643 -0.150366 4 1 0 1.081058 -0.358846 -0.865031 5 1 0 1.081052 0.928529 0.121698 6 1 0 1.080974 -0.569727 0.743261 7 7 0 0.708228 0.000006 -0.000013 8 5 0 -0.899540 -0.000006 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4832657 18.4357378 18.4356738 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2024578724 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hl3611\3rd year labs\HL_NH3BH3_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996153 0.087634 -0.000025 -0.000002 Ang= 10.06 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2234691469 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000275938 0.003495294 0.000006724 2 1 0.000309442 -0.001746301 -0.003018556 3 1 0.000312359 -0.001746420 0.003019120 4 1 0.002651133 -0.009882312 0.000004041 5 1 0.002643640 0.004964477 -0.008579725 6 1 0.002656770 0.004958577 0.008567842 7 7 0.005471570 -0.000054597 -0.000002087 8 5 -0.014320852 0.000011282 0.000002641 ------------------------------------------------------------------- Cartesian Forces: Max 0.014320852 RMS 0.004944820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013423111 RMS 0.004408463 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4436D-01 Trust test= 9.49D-01 RLast= 2.48D-01 DXMaxT set to 7.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05753 0.06734 0.06735 Eigenvalues --- 0.13992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25171 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32661 0.45653 RFO step: Lambda=-1.64290914D-03 EMin= 8.94965562D-03 Quartic linear search produced a step of -0.01412. Iteration 1 RMS(Cart)= 0.01458921 RMS(Int)= 0.00014534 Iteration 2 RMS(Cart)= 0.00018231 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27511 0.00328 -0.00086 0.01927 0.01842 2.29352 R2 2.27515 0.00326 -0.00086 0.01922 0.01836 2.29351 R3 2.27513 0.00326 -0.00086 0.01921 0.01835 2.29348 R4 1.90481 0.01016 0.00126 0.01898 0.02025 1.92506 R5 1.90475 0.01018 0.00127 0.01904 0.02031 1.92506 R6 1.90478 0.01018 0.00127 0.01903 0.02030 1.92507 R7 3.03824 0.01342 -0.00149 0.05238 0.05089 3.08913 A1 1.87001 0.00114 -0.00006 0.00598 0.00591 1.87592 A2 1.87005 0.00113 -0.00006 0.00591 0.00584 1.87589 A3 1.94968 -0.00105 0.00006 -0.00545 -0.00541 1.94427 A4 1.87011 0.00114 -0.00006 0.00587 0.00579 1.87590 A5 1.94968 -0.00107 0.00005 -0.00555 -0.00551 1.94417 A6 1.94958 -0.00105 0.00005 -0.00546 -0.00542 1.94416 A7 1.96489 0.00141 -0.00069 0.01325 0.01244 1.97734 A8 1.96499 0.00141 -0.00069 0.01324 0.01243 1.97741 A9 1.85241 -0.00160 0.00074 -0.01502 -0.01439 1.83802 A10 1.96492 0.00143 -0.00069 0.01325 0.01243 1.97735 A11 1.85273 -0.00166 0.00074 -0.01540 -0.01477 1.83796 A12 1.85261 -0.00165 0.00074 -0.01536 -0.01473 1.83788 D1 3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14143 D2 -1.04732 0.00000 0.00000 -0.00004 -0.00004 -1.04736 D3 1.04715 -0.00001 0.00000 -0.00017 -0.00016 1.04699 D4 -1.04727 0.00000 0.00000 -0.00004 -0.00004 -1.04731 D5 1.04707 0.00001 0.00000 0.00002 0.00002 1.04709 D6 3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14144 D7 1.04718 0.00000 0.00000 -0.00014 -0.00014 1.04704 D8 3.14151 0.00000 0.00000 -0.00007 -0.00008 3.14143 D9 -1.04721 -0.00001 0.00000 -0.00020 -0.00020 -1.04741 Item Value Threshold Converged? Maximum Force 0.013423 0.000450 NO RMS Force 0.004408 0.000300 NO Maximum Displacement 0.034795 0.001800 NO RMS Displacement 0.014528 0.001200 NO Predicted change in Energy=-8.262867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.335286 1.056676 0.000025 2 1 0 -1.335196 -0.699195 -1.013828 3 1 0 -1.335120 -0.699330 1.013719 4 1 0 0.991574 -1.062393 0.000118 5 1 0 0.991484 0.360281 -0.821464 6 1 0 0.991454 0.360442 0.821392 7 7 0 0.619898 -0.113920 0.000000 8 5 0 -1.014801 -0.113926 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027555 0.000000 3 H 2.027593 2.027547 0.000000 4 H 3.147178 2.563953 2.563729 0.000000 5 H 2.563917 2.563773 3.147024 1.642863 0.000000 6 H 2.563807 3.147088 2.563797 1.642848 1.642856 7 N 2.278824 2.278768 2.278690 1.018697 1.018698 8 B 1.213680 1.213674 1.213657 2.219263 2.219195 6 7 8 6 H 0.000000 7 N 1.018704 0.000000 8 B 2.219188 1.634698 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.237187 1.020087 0.574210 2 1 0 -1.237118 -0.012790 -1.170538 3 1 0 -1.236996 -1.007385 0.596303 4 1 0 1.089675 -0.826594 -0.465121 5 1 0 1.089565 0.816168 -0.483292 6 1 0 1.089573 0.010515 0.948455 7 7 0 0.717998 0.000007 -0.000007 8 5 0 -0.916700 -0.000010 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6351877 17.9778337 17.9777454 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7245685412 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hl3611\3rd year labs\HL_NH3BH3_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945235 0.326389 0.000022 -0.000021 Ang= 38.10 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244530182 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000729957 -0.001129704 0.000005873 2 1 0.000723398 0.000562851 0.000979110 3 1 0.000715076 0.000565645 -0.000967322 4 1 -0.000245722 -0.000477704 -0.000007066 5 1 -0.000236528 0.000235303 -0.000413869 6 1 -0.000252498 0.000235447 0.000406341 7 7 0.007343179 0.000021542 0.000018515 8 5 -0.008776863 -0.000013381 -0.000021581 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776863 RMS 0.002390846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608432 RMS 0.001353122 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.84D-04 DEPred=-8.26D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2519D+00 2.3498D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06879 Eigenvalues --- 0.11243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21348 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37494 0.45624 RFO step: Lambda=-2.01344033D-04 EMin= 8.94966516D-03 Quartic linear search produced a step of 0.27492. Iteration 1 RMS(Cart)= 0.00675172 RMS(Int)= 0.00005835 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00004439 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29352 -0.00128 0.00506 -0.00398 0.00108 2.29460 R2 2.29351 -0.00128 0.00505 -0.00397 0.00108 2.29459 R3 2.29348 -0.00127 0.00504 -0.00392 0.00112 2.29460 R4 1.92506 0.00036 0.00557 -0.00537 0.00019 1.92525 R5 1.92506 0.00036 0.00558 -0.00538 0.00021 1.92527 R6 1.92507 0.00034 0.00558 -0.00543 0.00015 1.92522 R7 3.08913 0.00661 0.01399 0.02569 0.03968 3.12881 A1 1.87592 0.00038 0.00163 0.00227 0.00389 1.87981 A2 1.87589 0.00039 0.00161 0.00242 0.00401 1.87990 A3 1.94427 -0.00037 -0.00149 -0.00227 -0.00377 1.94050 A4 1.87590 0.00038 0.00159 0.00238 0.00396 1.87987 A5 1.94417 -0.00035 -0.00152 -0.00213 -0.00365 1.94052 A6 1.94416 -0.00036 -0.00149 -0.00222 -0.00372 1.94043 A7 1.97734 0.00046 0.00342 0.00412 0.00744 1.98478 A8 1.97741 0.00045 0.00342 0.00397 0.00728 1.98469 A9 1.83802 -0.00056 -0.00396 -0.00505 -0.00909 1.82893 A10 1.97735 0.00045 0.00342 0.00409 0.00740 1.98475 A11 1.83796 -0.00054 -0.00406 -0.00478 -0.00893 1.82903 A12 1.83788 -0.00053 -0.00405 -0.00481 -0.00895 1.82894 D1 3.14143 0.00000 -0.00003 0.00005 0.00002 3.14146 D2 -1.04736 0.00000 -0.00001 0.00009 0.00008 -1.04728 D3 1.04699 0.00001 -0.00005 0.00020 0.00016 1.04714 D4 -1.04731 0.00000 -0.00001 -0.00004 -0.00005 -1.04736 D5 1.04709 0.00000 0.00001 -0.00001 0.00000 1.04709 D6 3.14144 0.00000 -0.00003 0.00011 0.00008 3.14151 D7 1.04704 0.00000 -0.00004 0.00003 -0.00001 1.04703 D8 3.14143 0.00000 -0.00002 0.00007 0.00005 3.14148 D9 -1.04741 0.00001 -0.00006 0.00018 0.00012 -1.04728 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024727 0.001800 NO RMS Displacement 0.006732 0.001200 NO Predicted change in Energy=-1.416321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.337910 1.060043 0.000049 2 1 0 -1.337925 -0.700940 -1.016760 3 1 0 -1.337861 -0.700987 1.016685 4 1 0 0.995984 -1.063842 0.000061 5 1 0 0.995961 0.361039 -0.822722 6 1 0 0.995833 0.361179 0.822670 7 7 0 0.627810 -0.113893 0.000000 8 5 0 -1.027886 -0.113964 -0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033461 0.000000 3 H 2.033415 2.033445 0.000000 4 H 3.155622 2.571528 2.571386 0.000000 5 H 2.571480 2.571473 3.155637 1.645374 0.000000 6 H 2.571278 3.155634 2.571374 1.645409 1.645392 7 N 2.289581 2.289660 2.289584 1.018801 1.018807 8 B 1.214252 1.214243 1.214253 2.235692 2.235708 6 7 8 6 H 0.000000 7 N 1.018783 0.000000 8 B 2.235631 1.655696 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.239489 0.774622 -0.882200 2 1 0 -1.239594 -1.151307 -0.229698 3 1 0 -1.239501 0.376757 1.111912 4 1 0 1.094315 -0.626702 0.713920 5 1 0 1.094340 -0.304937 -0.899686 6 1 0 1.094235 0.931637 0.185764 7 7 0 0.726181 -0.000001 0.000003 8 5 0 -0.929515 -0.000013 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2886507 17.6694069 17.6692984 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5185102622 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hl3611\3rd year labs\HL_NH3BH3_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.776645 0.629939 0.000009 0.000014 Ang= 78.09 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246402982 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000469857 -0.001717531 -0.000003901 2 1 0.000478251 0.000856318 0.001479819 3 1 0.000461718 0.000850845 -0.001491285 4 1 -0.000195320 -0.000011112 0.000007582 5 1 -0.000193571 0.000011783 0.000003453 6 1 -0.000188165 0.000009680 0.000024583 7 7 0.002794334 -0.000005860 -0.000037725 8 5 -0.003627104 0.000005877 0.000017475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627104 RMS 0.001128451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002217278 RMS 0.000721840 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.42D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.2519D+00 1.3656D-01 Trust test= 1.32D+00 RLast= 4.55D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05846 0.05846 0.06966 0.06966 Eigenvalues --- 0.09189 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19486 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35045 0.46952 RFO step: Lambda=-3.46404568D-05 EMin= 8.94966479D-03 Quartic linear search produced a step of 0.46520. Iteration 1 RMS(Cart)= 0.00358436 RMS(Int)= 0.00001649 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00001587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29460 -0.00178 0.00050 -0.00544 -0.00494 2.28967 R2 2.29459 -0.00178 0.00050 -0.00543 -0.00493 2.28966 R3 2.29460 -0.00178 0.00052 -0.00545 -0.00492 2.28968 R4 1.92525 -0.00006 0.00009 -0.00002 0.00007 1.92533 R5 1.92527 -0.00007 0.00010 -0.00005 0.00005 1.92532 R6 1.92522 -0.00005 0.00007 0.00006 0.00013 1.92535 R7 3.12881 0.00222 0.01846 0.00229 0.02075 3.14956 A1 1.87981 0.00018 0.00181 0.00060 0.00241 1.88222 A2 1.87990 0.00018 0.00187 0.00042 0.00228 1.88219 A3 1.94050 -0.00017 -0.00175 -0.00047 -0.00223 1.93827 A4 1.87987 0.00017 0.00184 0.00044 0.00228 1.88215 A5 1.94052 -0.00016 -0.00170 -0.00044 -0.00215 1.93837 A6 1.94043 -0.00017 -0.00173 -0.00047 -0.00221 1.93823 A7 1.98478 0.00002 0.00346 -0.00079 0.00263 1.98741 A8 1.98469 0.00002 0.00339 -0.00068 0.00267 1.98736 A9 1.82893 -0.00002 -0.00423 0.00100 -0.00326 1.82567 A10 1.98475 0.00002 0.00344 -0.00080 0.00260 1.98735 A11 1.82903 -0.00004 -0.00415 0.00077 -0.00342 1.82562 A12 1.82894 -0.00001 -0.00416 0.00105 -0.00314 1.82580 D1 3.14146 0.00000 0.00001 0.00004 0.00005 3.14151 D2 -1.04728 0.00000 0.00004 -0.00005 -0.00001 -1.04729 D3 1.04714 -0.00001 0.00007 -0.00012 -0.00005 1.04709 D4 -1.04736 0.00001 -0.00003 0.00019 0.00017 -1.04719 D5 1.04709 0.00000 0.00000 0.00010 0.00010 1.04719 D6 3.14151 0.00000 0.00004 0.00003 0.00006 3.14158 D7 1.04703 0.00000 0.00000 0.00014 0.00013 1.04717 D8 3.14148 0.00000 0.00002 0.00005 0.00007 3.14155 D9 -1.04728 0.00000 0.00006 -0.00003 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.002217 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.012097 0.001800 NO RMS Displacement 0.003584 0.001200 NO Predicted change in Energy=-3.557412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.339818 1.058529 0.000023 2 1 0 -1.339714 -0.700213 -1.015407 3 1 0 -1.339864 -0.700224 1.015395 4 1 0 0.998452 -1.064696 0.000023 5 1 0 0.998461 0.361516 -0.823449 6 1 0 0.998388 0.361571 0.823390 7 7 0 0.632388 -0.113891 -0.000042 8 5 0 -1.034287 -0.113956 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030830 0.000000 3 H 2.030811 2.030802 0.000000 4 H 3.158416 2.575067 2.575178 0.000000 5 H 2.575167 2.575108 3.158544 1.646872 0.000000 6 H 2.575051 3.158366 2.575208 1.646867 1.646839 7 N 2.294377 2.294325 2.294488 1.018839 1.018833 8 B 1.211639 1.211634 1.211648 2.244089 2.244154 6 7 8 6 H 0.000000 7 N 1.018852 0.000000 8 B 2.244069 1.666676 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241496 1.160146 -0.169795 2 1 0 -1.241432 -0.727096 -0.919853 3 1 0 -1.241666 -0.433043 1.089547 4 1 0 1.096675 -0.940796 0.137765 5 1 0 1.096785 0.351144 -0.883548 6 1 0 1.096643 0.589665 0.745926 7 7 0 0.730656 -0.000006 0.000004 8 5 0 -0.936020 0.000005 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3512832 17.5146834 17.5146080 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4328776697 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hl3611\3rd year labs\HL_NH3BH3_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938514 -0.345241 0.000018 -0.000006 Ang= -40.39 deg. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246840071 A.U. after 8 cycles NFock= 8 Conv=0.99D-09 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000189008 -0.000771267 -0.000003358 2 1 0.000175210 0.000388569 0.000665997 3 1 0.000187039 0.000389840 -0.000671451 4 1 -0.000144872 0.000243339 -0.000001029 5 1 -0.000144047 -0.000126461 0.000208735 6 1 -0.000139773 -0.000133313 -0.000215930 7 7 0.000557894 0.000010356 0.000017026 8 5 -0.000680460 -0.000001063 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771267 RMS 0.000348374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797578 RMS 0.000277829 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.37D-05 DEPred=-3.56D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.2519D+00 7.2693D-02 Trust test= 1.23D+00 RLast= 2.42D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06997 0.06998 Eigenvalues --- 0.08299 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16113 0.18882 0.27805 0.31853 0.31855 Eigenvalues --- 0.31856 0.31861 0.47970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.08542262D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24040 -0.24040 Iteration 1 RMS(Cart)= 0.00100127 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28967 -0.00080 -0.00119 -0.00184 -0.00302 2.28664 R2 2.28966 -0.00079 -0.00119 -0.00182 -0.00300 2.28666 R3 2.28968 -0.00080 -0.00118 -0.00185 -0.00303 2.28665 R4 1.92533 -0.00028 0.00002 -0.00049 -0.00047 1.92486 R5 1.92532 -0.00028 0.00001 -0.00047 -0.00046 1.92485 R6 1.92535 -0.00029 0.00003 -0.00052 -0.00048 1.92487 R7 3.14956 0.00013 0.00499 -0.00234 0.00265 3.15221 A1 1.88222 0.00004 0.00058 -0.00009 0.00049 1.88271 A2 1.88219 0.00004 0.00055 -0.00007 0.00047 1.88266 A3 1.93827 -0.00004 -0.00054 0.00004 -0.00049 1.93777 A4 1.88215 0.00004 0.00055 -0.00001 0.00053 1.88268 A5 1.93837 -0.00005 -0.00052 0.00001 -0.00051 1.93786 A6 1.93823 -0.00003 -0.00053 0.00012 -0.00041 1.93782 A7 1.98741 -0.00002 0.00063 -0.00053 0.00010 1.98751 A8 1.98736 -0.00001 0.00064 -0.00049 0.00015 1.98751 A9 1.82567 0.00002 -0.00078 0.00059 -0.00019 1.82548 A10 1.98735 -0.00002 0.00063 -0.00050 0.00013 1.98748 A11 1.82562 0.00004 -0.00082 0.00075 -0.00008 1.82554 A12 1.82580 0.00002 -0.00075 0.00055 -0.00020 1.82559 D1 3.14151 0.00000 0.00001 0.00008 0.00009 -3.14158 D2 -1.04729 0.00000 0.00000 0.00009 0.00009 -1.04720 D3 1.04709 0.00000 -0.00001 0.00012 0.00010 1.04720 D4 -1.04719 0.00000 0.00004 0.00000 0.00004 -1.04715 D5 1.04719 0.00000 0.00002 0.00001 0.00003 1.04722 D6 3.14158 0.00000 0.00002 0.00003 0.00005 -3.14156 D7 1.04717 0.00000 0.00003 0.00007 0.00010 1.04727 D8 3.14155 0.00000 0.00002 0.00007 0.00009 -3.14154 D9 -1.04725 0.00000 0.00001 0.00010 0.00011 -1.04714 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002844 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-4.019445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.339930 1.057024 -0.000037 2 1 0 -1.339909 -0.699493 -1.014107 3 1 0 -1.339957 -0.699454 1.014104 4 1 0 0.998592 -1.064622 -0.000002 5 1 0 0.998587 0.361527 -0.823374 6 1 0 0.998559 0.361493 0.823381 7 7 0 0.633072 -0.113873 -0.000016 8 5 0 -1.035007 -0.113966 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028224 0.000000 3 H 2.028225 2.028212 0.000000 4 H 3.157541 2.574940 2.574989 0.000000 5 H 2.574930 2.575016 3.157657 1.646767 0.000000 6 H 2.574939 3.157608 2.575004 1.646743 1.646755 7 N 2.294283 2.294337 2.294382 1.018591 1.018589 8 B 1.210039 1.210046 1.210045 2.244832 2.244891 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244865 1.668079 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241656 1.044128 0.530167 2 1 0 -1.241740 -0.062896 -1.169301 3 1 0 -1.241801 -0.981168 0.639129 4 1 0 1.096731 -0.847746 -0.430467 5 1 0 1.096822 0.796645 -0.518897 6 1 0 1.096784 0.051019 0.949382 7 7 0 0.731271 -0.000003 -0.000004 8 5 0 -0.936808 0.000008 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681209 17.4992722 17.4992364 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350525877 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hl3611\3rd year labs\HL_NH3BH3_OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953066 -0.302762 -0.000014 0.000003 Ang= -35.25 deg. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246899880 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000038458 -0.000115164 0.000004271 2 1 0.000046157 0.000056142 0.000104572 3 1 0.000042636 0.000057233 -0.000096746 4 1 -0.000049797 0.000094185 -0.000009639 5 1 -0.000046988 -0.000044980 0.000079153 6 1 -0.000062952 -0.000046421 -0.000084852 7 7 0.000067765 -0.000009071 0.000025811 8 5 -0.000035280 0.000008077 -0.000022569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115164 RMS 0.000060501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127904 RMS 0.000056968 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.98D-06 DEPred=-4.02D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-03 DXNew= 1.2519D+00 1.8159D-02 Trust test= 1.49D+00 RLast= 6.05D-03 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05873 0.06997 0.06999 Eigenvalues --- 0.07936 0.15969 0.16000 0.16000 0.16004 Eigenvalues --- 0.16071 0.19896 0.23563 0.31854 0.31856 Eigenvalues --- 0.31860 0.31862 0.45686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69474077D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26917 -0.32449 0.05532 Iteration 1 RMS(Cart)= 0.00030450 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 -0.00054 0.00002 -0.00052 2.28612 R2 2.28666 -0.00013 -0.00053 -0.00001 -0.00055 2.28611 R3 2.28665 -0.00012 -0.00054 0.00003 -0.00051 2.28614 R4 1.92486 -0.00011 -0.00013 -0.00012 -0.00025 1.92461 R5 1.92485 -0.00010 -0.00013 -0.00010 -0.00023 1.92463 R6 1.92487 -0.00011 -0.00014 -0.00014 -0.00028 1.92459 R7 3.15221 -0.00009 -0.00043 -0.00001 -0.00044 3.15177 A1 1.88271 0.00001 0.00000 0.00005 0.00005 1.88276 A2 1.88266 0.00002 0.00000 0.00020 0.00020 1.88286 A3 1.93777 -0.00001 -0.00001 -0.00005 -0.00006 1.93771 A4 1.88268 0.00002 0.00002 0.00009 0.00011 1.88279 A5 1.93786 -0.00001 -0.00002 -0.00010 -0.00012 1.93774 A6 1.93782 -0.00002 0.00001 -0.00018 -0.00016 1.93765 A7 1.98751 0.00002 -0.00012 0.00024 0.00013 1.98763 A8 1.98751 0.00001 -0.00011 0.00011 0.00000 1.98751 A9 1.82548 -0.00001 0.00013 -0.00014 -0.00001 1.82547 A10 1.98748 0.00001 -0.00011 0.00016 0.00005 1.98753 A11 1.82554 -0.00002 0.00017 -0.00023 -0.00006 1.82548 A12 1.82559 -0.00002 0.00012 -0.00028 -0.00016 1.82543 D1 -3.14158 0.00000 0.00002 0.00012 0.00014 -3.14144 D2 -1.04720 0.00001 0.00002 0.00023 0.00025 -1.04695 D3 1.04720 0.00000 0.00003 0.00018 0.00021 1.04740 D4 -1.04715 0.00000 0.00000 0.00008 0.00008 -1.04707 D5 1.04722 0.00000 0.00000 0.00019 0.00019 1.04742 D6 -3.14156 0.00000 0.00001 0.00014 0.00015 -3.14141 D7 1.04727 0.00000 0.00002 0.00001 0.00003 1.04730 D8 -3.14154 0.00000 0.00002 0.00012 0.00014 -3.14140 D9 -1.04714 0.00000 0.00003 0.00007 0.00010 -1.04704 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-1.626456D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 107.8712 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8685 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0263 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8697 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0312 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0287 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8757 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.876 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5924 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8743 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5957 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5987 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9994 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0003 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9975 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0015 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9982 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.004 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.997 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.339930 1.057024 -0.000037 2 1 0 -1.339909 -0.699493 -1.014107 3 1 0 -1.339957 -0.699454 1.014104 4 1 0 0.998592 -1.064622 -0.000002 5 1 0 0.998587 0.361527 -0.823374 6 1 0 0.998559 0.361493 0.823381 7 7 0 0.633072 -0.113873 -0.000016 8 5 0 -1.035007 -0.113966 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028224 0.000000 3 H 2.028225 2.028212 0.000000 4 H 3.157541 2.574940 2.574989 0.000000 5 H 2.574930 2.575016 3.157657 1.646767 0.000000 6 H 2.574939 3.157608 2.575004 1.646743 1.646755 7 N 2.294283 2.294337 2.294382 1.018591 1.018589 8 B 1.210039 1.210046 1.210045 2.244832 2.244891 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244865 1.668079 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241656 1.044128 0.530167 2 1 0 -1.241740 -0.062896 -1.169301 3 1 0 -1.241801 -0.981168 0.639129 4 1 0 1.096731 -0.847746 -0.430467 5 1 0 1.096822 0.796645 -0.518897 6 1 0 1.096784 0.051019 0.949382 7 7 0 0.731271 -0.000003 -0.000004 8 5 0 -0.936808 0.000008 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681209 17.4992722 17.4992364 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34681 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27031 2.29435 Alpha virt. eigenvalues -- 2.44308 2.44313 2.44796 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90644 2.90646 3.04019 3.16342 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40169 3.63708 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766737 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766732 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020039 0.766707 -0.001438 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001438 0.418969 -0.021356 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021356 0.418957 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418967 7 N -0.027552 -0.027546 -0.027542 0.338485 0.338489 0.338487 8 B 0.417339 0.417338 0.417345 -0.017537 -0.017533 -0.017534 7 8 1 H -0.027552 0.417339 2 H -0.027546 0.417338 3 H -0.027542 0.417345 4 H 0.338485 -0.017537 5 H 0.338489 -0.017533 6 H 0.338487 -0.017534 7 N 6.475929 0.182847 8 B 0.182847 3.582063 Mulliken charges: 1 1 H -0.116972 2 H -0.116970 3 H -0.116955 4 H 0.302273 5 H 0.302277 6 H 0.302273 7 N -0.591597 8 B 0.035671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315226 8 B -0.315226 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5650 Y= -0.0002 Z= 0.0000 Tot= 5.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5750 ZZ= -15.5751 XY= 0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= 0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3932 YYY= -0.2560 ZZZ= 1.5713 XYY= 8.1087 XXY= 0.0001 XXZ= 0.0001 XZZ= 8.1087 YZZ= 0.2553 YYZ= -1.5712 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7226 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= 0.0005 XXXZ= 0.0000 YYYX= -0.1255 YYYZ= 0.0000 ZZZX= 0.7741 ZZZY= -0.0001 XXYY= -23.5234 XXZZ= -23.5235 YYZZ= -11.4321 XXYZ= -0.0002 YYXZ= -0.7741 ZZXY= 0.1259 N-N= 4.043505258766D+01 E-N=-2.729567012168D+02 KE= 8.236643174315D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|HL3611|10 -Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3||0,1|H,- 1.3399298692,1.0570240446,-0.0000367439|H,-1.3399089635,-0.6994932601, -1.0141073447|H,-1.3399570023,-0.699453716,1.0141044736|H,0.9985915844 ,-1.0646216053,-0.000001794|H,0.9985871787,0.361526648,-0.8233740391|H ,0.9985593848,0.3614934674,0.8233806274|N,0.633071734,-0.1138730252,-0 .0000164957|B,-1.0350073667,-0.1139656334,-0.0000046835||Version=EM64W -G09RevD.01|State=1-A|HF=-83.22469|RMSD=1.742e-009|RMSF=6.050e-005|Dip ole=2.1894506,0.0000756,0.0000371|Quadrupole=-0.2643344,0.1321594,0.13 2175,0.0000847,-0.0000444,-0.0000595|PG=C01 [X(B1H6N1)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 10 19:59:16 2013.