Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2768. 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 15-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\nb2212\3rdyearlab\NB_NH3BH3_Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=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=-5/1,2,3; 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=-5/1,2,3; 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 = 1 H 3.53931 0.79903 0. H 3.53909 -0.76824 -0.90492 H 3.53903 -0.76829 0.90486 H 5.83018 -1.29058 0.00006 H 5.8297 0.27664 -0.90498 H 5.82972 0.27672 0.90492 N 3.93443 -0.2459 0. B 5.43468 -0.2459 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5002 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -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 3.539312 0.799029 0.000000 2 1 0 3.539090 -0.768244 -0.904922 3 1 0 3.539031 -0.768289 0.904863 4 1 0 5.830176 -1.290581 0.000060 5 1 0 5.829698 0.276640 -0.904978 6 1 0 5.829716 0.276722 0.904921 7 7 0 3.934426 -0.245902 0.000000 8 5 0 5.434676 -0.245902 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 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 1.117173 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 -1.061861 0.077248 1.042048 2 1 0 -1.062108 0.863819 -0.587840 3 1 0 -1.062162 -0.941016 -0.454080 4 1 0 1.228973 -0.077301 -1.041871 5 1 0 1.228515 0.941131 0.454148 6 1 0 1.228538 -0.863809 0.588043 7 7 0 -0.666762 -0.000007 -0.000029 8 5 0 0.833488 -0.000005 -0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 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 41.7274192595 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=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. Keep R1 ints in memory in canonical form, NReq=2589507. 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(RB3LYP) = -83.1836785631 A.U. after 12 cycles NFock= 12 Conv=0.45D-09 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43761 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25521 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78211 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454173 -0.021390 -0.021389 0.005356 -0.003239 -0.003241 2 H -0.021390 0.454233 -0.021390 -0.003236 -0.003239 0.005361 3 H -0.021389 -0.021390 0.454231 -0.003236 0.005361 -0.003237 4 H 0.005356 -0.003236 -0.003236 0.747923 -0.017989 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017989 0.748116 -0.017987 6 H -0.003241 0.005361 -0.003237 -0.017991 -0.017987 0.748109 7 N 0.321700 0.321659 0.321658 -0.028891 -0.028929 -0.028928 8 B -0.033116 -0.033112 -0.033109 0.422668 0.422612 0.422615 7 8 1 H 0.321700 -0.033116 2 H 0.321659 -0.033112 3 H 0.321658 -0.033109 4 H -0.028891 0.422668 5 H -0.028929 0.422612 6 H -0.028928 0.422615 7 N 6.402968 0.250720 8 B 0.250720 3.638125 Mulliken charges: 1 1 H 0.301146 2 H 0.301113 3 H 0.301112 4 H -0.104603 5 H -0.104706 6 H -0.104702 7 N -0.531958 8 B -0.057402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371414 8 B -0.371414 Electronic spatial extent (au): = 109.4363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1928 YY= -14.9505 ZZ= -14.9500 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8283 YY= 0.4139 ZZ= 0.4144 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6013 YYY= -0.4284 ZZZ= 1.8974 XYY= -7.5298 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4284 YYZ= -1.8984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5973 YYYY= -31.3567 ZZZZ= -31.3519 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2660 YYYZ= 0.0000 ZZZX= -1.1812 ZZZY= 0.0002 XXYY= -20.6863 XXZZ= -20.6863 YYZZ= -10.4517 XXYZ= 0.0001 YYXZ= 1.1793 ZZXY= -0.2662 N-N= 4.172741925952D+01 E-N=-2.756667658711D+02 KE= 8.241613970848D+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 0.015259932 -0.058053580 0.000000995 2 1 0.015273189 0.029016385 0.050273655 3 1 0.015277822 0.029019710 -0.050268045 4 1 0.011233772 -0.052362162 0.000001425 5 1 0.011209394 0.026143028 -0.045274624 6 1 0.011209823 0.026148621 0.045273265 7 7 -0.096499611 -0.000001842 -0.000008363 8 5 0.017035678 0.000089840 0.000001691 ------------------------------------------------------------------- Cartesian Forces: Max 0.096499611 RMS 0.034759020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059698370 RMS 0.028229876 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=-6.00978535D-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)= 0.06059276 RMS(Int)= 0.00109910 Iteration 2 RMS(Cart)= 0.00154991 RMS(Int)= 0.00020264 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05970 0.00000 -0.11672 -0.11672 1.99436 R2 2.11110 -0.05970 0.00000 -0.11672 -0.11672 1.99438 R3 2.11109 -0.05969 0.00000 -0.11672 -0.11672 1.99437 R4 2.11090 0.05295 0.00000 0.10350 0.10350 2.21439 R5 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R6 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88829 -0.00660 0.00000 -0.02219 -0.02239 1.86590 A2 1.88831 -0.00660 0.00000 -0.02219 -0.02240 1.86591 A3 1.93230 0.00632 0.00000 0.02125 0.02103 1.95334 A4 1.88832 -0.00660 0.00000 -0.02220 -0.02240 1.86592 A5 1.93251 0.00631 0.00000 0.02124 0.02102 1.95353 A6 1.93257 0.00631 0.00000 0.02122 0.02100 1.95357 A7 1.88840 0.00846 0.00000 0.02843 0.02805 1.91644 A8 1.88837 0.00846 0.00000 0.02844 0.02806 1.91643 A9 1.93271 -0.00812 0.00000 -0.02733 -0.02771 1.90500 A10 1.88842 0.00843 0.00000 0.02838 0.02800 1.91643 A11 1.93220 -0.00807 0.00000 -0.02713 -0.02751 1.90469 A12 1.93222 -0.00807 0.00000 -0.02713 -0.02751 1.90471 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 -0.00001 0.00000 -0.00003 -0.00003 -1.04719 D3 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D4 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D6 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.059698 0.000015 NO RMS Force 0.028230 0.000010 NO Maximum Displacement 0.124440 0.000060 NO RMS Displacement 0.060112 0.000040 NO Predicted change in Energy=-3.072725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.518253 0.733179 -0.000001 2 1 0 3.518106 -0.735346 -0.847905 3 1 0 3.518062 -0.735386 0.847849 4 1 0 5.848646 -1.352816 0.000061 5 1 0 5.848289 0.307753 -0.958818 6 1 0 5.848299 0.307842 0.958763 7 7 0 3.912227 -0.245897 -0.000004 8 5 0 5.464246 -0.245852 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695732 0.000000 3 H 1.695739 1.695753 0.000000 4 H 3.127635 2.555725 2.555696 0.000000 5 H 2.555266 2.555408 3.127641 1.917534 0.000000 6 H 2.555240 3.127633 2.555509 1.917522 1.917581 7 N 1.055370 1.055380 1.055377 2.230467 2.230288 8 B 2.178392 2.178534 2.178560 1.171807 1.171879 6 7 8 6 H 0.000000 7 N 2.230299 0.000000 8 B 1.171879 1.552019 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 -1.082073 0.112582 0.972572 2 1 0 -1.082275 0.785983 -0.583718 3 1 0 -1.082310 -0.898525 -0.388749 4 1 0 1.248248 -0.127362 -1.099656 5 1 0 1.247943 1.016117 0.439627 6 1 0 1.247963 -0.888731 0.660233 7 7 0 -0.688132 -0.000006 -0.000022 8 5 0 0.863886 -0.000004 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5285785 19.1468689 19.1467379 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 41.3771062242 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= 7.04D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nb2212\3rdyearlab\NB_NH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.020624 -0.000006 0.000000 Ang= 2.36 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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(RB3LYP) = -83.2156710205 A.U. after 11 cycles NFock= 11 Conv=0.37D-09 -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 0.008837957 -0.024585346 0.000000431 2 1 0.008846519 0.012289492 0.021294018 3 1 0.008848221 0.012290757 -0.021290803 4 1 0.000949761 -0.020453039 0.000000059 5 1 0.000947942 0.010209175 -0.017683729 6 1 0.000947379 0.010211279 0.017682801 7 7 -0.054464177 -0.000003808 -0.000004838 8 5 0.025086398 0.000041490 0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.054464177 RMS 0.016954009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027931481 RMS 0.012298514 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 0.05715 0.06207 0.06209 Eigenvalues --- 0.15283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28455 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31993 0.34155 RFO step: Lambda=-1.86671315D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70800. Iteration 1 RMS(Cart)= 0.04357010 RMS(Int)= 0.00174851 Iteration 2 RMS(Cart)= 0.00177381 RMS(Int)= 0.00085086 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00085085 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99436 -0.02611 -0.08264 -0.00711 -0.08975 1.90461 R2 1.99438 -0.02611 -0.08264 -0.00713 -0.08977 1.90461 R3 1.99437 -0.02611 -0.08263 -0.00713 -0.08976 1.90461 R4 2.21439 0.01963 0.07328 -0.01246 0.06081 2.27521 R5 2.21453 0.01960 0.07319 -0.01245 0.06074 2.27527 R6 2.21453 0.01960 0.07319 -0.01246 0.06073 2.27526 R7 2.93289 0.02793 0.06926 0.03626 0.10552 3.03841 A1 1.86590 -0.00097 -0.01585 0.02012 0.00412 1.87002 A2 1.86591 -0.00097 -0.01586 0.02012 0.00411 1.87003 A3 1.95334 0.00090 0.01489 -0.01847 -0.00374 1.94960 A4 1.86592 -0.00097 -0.01586 0.02011 0.00410 1.87002 A5 1.95353 0.00089 0.01488 -0.01854 -0.00382 1.94971 A6 1.95357 0.00089 0.01487 -0.01855 -0.00384 1.94973 A7 1.91644 0.00643 0.01986 0.03065 0.04854 1.96499 A8 1.91643 0.00643 0.01986 0.03066 0.04856 1.96498 A9 1.90500 -0.00652 -0.01962 -0.03109 -0.05241 1.85258 A10 1.91643 0.00642 0.01983 0.03067 0.04855 1.96497 A11 1.90469 -0.00649 -0.01948 -0.03102 -0.05219 1.85250 A12 1.90471 -0.00650 -0.01948 -0.03102 -0.05220 1.85251 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04719 0.00000 -0.00002 -0.00002 -0.00004 -1.04723 D3 1.04708 0.00000 0.00002 0.00003 0.00004 1.04713 D4 -1.04734 0.00000 0.00001 0.00004 0.00004 -1.04729 D5 1.04713 0.00000 -0.00001 0.00000 -0.00001 1.04712 D6 3.14140 0.00000 0.00003 0.00006 0.00008 3.14148 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14155 0.00000 -0.00002 -0.00004 -0.00006 3.14158 D9 -1.04728 0.00000 0.00002 0.00001 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.027931 0.000015 NO RMS Force 0.012299 0.000010 NO Maximum Displacement 0.093470 0.000060 NO RMS Displacement 0.043704 0.000040 NO Predicted change in Energy=-8.223293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.522088 0.690525 -0.000006 2 1 0 3.522063 -0.714055 -0.810966 3 1 0 3.522033 -0.714083 0.810920 4 1 0 5.837575 -1.402278 0.000055 5 1 0 5.837398 0.332477 -1.001623 6 1 0 5.837396 0.332567 1.001573 7 7 0 3.894858 -0.245883 -0.000009 8 5 0 5.502716 -0.245794 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621882 0.000000 3 H 1.621889 1.621886 0.000000 4 H 3.121106 2.548137 2.548106 0.000000 5 H 2.547959 2.548011 3.121140 2.003182 0.000000 6 H 2.547929 3.121135 2.548083 2.003179 2.003196 7 N 1.007878 1.007876 1.007877 2.260840 2.260795 8 B 2.190794 2.190873 2.190887 1.203987 1.204019 6 7 8 6 H 0.000000 7 N 2.260802 0.000000 8 B 1.204018 1.607858 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 -1.080977 0.212018 0.912103 2 1 0 -1.081089 0.683891 -0.639618 3 1 0 -1.081106 -0.895880 -0.272417 4 1 0 1.234390 -0.261911 -1.126468 5 1 0 1.234305 1.106539 0.336433 6 1 0 1.234317 -0.844613 0.790087 7 7 0 -0.708261 -0.000004 -0.000008 8 5 0 0.899597 -0.000003 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4832290 18.4343468 18.4343153 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 41.2022563259 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: "\\icnas4.cc.ic.ac.uk\nb2212\3rdyearlab\NB_NH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998400 0.056544 -0.000008 0.000001 Ang= 6.48 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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(RB3LYP) = -83.2234685696 A.U. after 11 cycles NFock= 11 Conv=0.40D-09 -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 -0.002679863 0.009979993 0.000000460 2 1 -0.002676968 -0.004992249 -0.008646043 3 1 -0.002676925 -0.004990888 0.008645667 4 1 -0.000301827 -0.003466888 0.000000059 5 1 -0.000302497 0.001726904 -0.002992123 6 1 -0.000302968 0.001727494 0.002992211 7 7 -0.005360828 0.000003290 -0.000000405 8 5 0.014301875 0.000012344 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.014301875 RMS 0.004957720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013394583 RMS 0.004424597 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= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4544D-01 Trust test= 9.48D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25169 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32663 0.45664 RFO step: Lambda=-1.64596271D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01621. Iteration 1 RMS(Cart)= 0.01457992 RMS(Int)= 0.00014334 Iteration 2 RMS(Cart)= 0.00018090 RMS(Int)= 0.00005200 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90461 0.01026 0.00145 0.01902 0.02048 1.92509 R2 1.90461 0.01027 0.00145 0.01903 0.02048 1.92509 R3 1.90461 0.01026 0.00145 0.01903 0.02048 1.92509 R4 2.27521 0.00325 -0.00099 0.01929 0.01831 2.29351 R5 2.27527 0.00323 -0.00098 0.01925 0.01826 2.29353 R6 2.27526 0.00323 -0.00098 0.01925 0.01826 2.29353 R7 3.03841 0.01339 -0.00171 0.05241 0.05070 3.08911 A1 1.87002 0.00114 -0.00007 0.00594 0.00586 1.87587 A2 1.87003 0.00114 -0.00007 0.00593 0.00585 1.87587 A3 1.94960 -0.00106 0.00006 -0.00546 -0.00541 1.94418 A4 1.87002 0.00115 -0.00007 0.00593 0.00585 1.87588 A5 1.94971 -0.00106 0.00006 -0.00551 -0.00547 1.94425 A6 1.94973 -0.00106 0.00006 -0.00552 -0.00547 1.94426 A7 1.96499 0.00141 -0.00079 0.01327 0.01237 1.97735 A8 1.96498 0.00141 -0.00079 0.01328 0.01237 1.97735 A9 1.85258 -0.00163 0.00085 -0.01534 -0.01459 1.83799 A10 1.96497 0.00141 -0.00079 0.01328 0.01237 1.97734 A11 1.85250 -0.00162 0.00085 -0.01527 -0.01453 1.83797 A12 1.85251 -0.00162 0.00085 -0.01528 -0.01453 1.83797 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D3 1.04713 0.00000 0.00000 0.00002 0.00002 1.04714 D4 -1.04729 0.00000 0.00000 0.00003 0.00003 -1.04726 D5 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D6 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D9 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 Item Value Threshold Converged? Maximum Force 0.013395 0.000015 NO RMS Force 0.004425 0.000010 NO Maximum Displacement 0.034674 0.000060 NO RMS Displacement 0.014520 0.000040 NO Predicted change in Energy=-8.280462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.514724 0.702627 -0.000009 2 1 0 3.514753 -0.720123 -0.821451 3 1 0 3.514730 -0.720136 0.821410 4 1 0 5.841572 -1.416366 0.000050 5 1 0 5.841459 0.339520 -1.013806 6 1 0 5.841448 0.339603 1.013761 7 7 0 3.886376 -0.245873 -0.000011 8 5 0 5.521064 -0.245776 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642859 0.000000 3 H 1.642859 1.642861 0.000000 4 H 3.147118 2.563924 2.563896 0.000000 5 H 2.563850 2.563865 3.147151 2.027570 0.000000 6 H 2.563818 3.147147 2.563916 2.027569 2.027568 7 N 1.018714 1.018715 1.018715 2.278781 2.278774 8 B 2.219205 2.219250 2.219258 1.213674 1.213684 6 7 8 6 H 0.000000 7 N 2.278777 0.000000 8 B 1.213683 1.634688 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 -1.089587 0.259232 0.912408 2 1 0 -1.089651 0.660552 -0.680680 3 1 0 -1.089662 -0.919765 -0.231687 4 1 0 1.237132 -0.319983 -1.126033 5 1 0 1.237118 1.135168 0.285907 6 1 0 1.237122 -0.815181 0.840134 7 7 0 -0.717993 -0.000001 -0.000003 8 5 0 0.916695 -0.000002 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6348502 17.9776793 17.9776785 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 40.7243209881 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: "\\icnas4.cc.ic.ac.uk\nb2212\3rdyearlab\NB_NH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 0.024211 -0.000001 0.000000 Ang= 2.77 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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(RB3LYP) = -83.2244526540 A.U. after 11 cycles NFock= 11 Conv=0.18D-09 -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 0.000241697 0.000468088 0.000000074 2 1 0.000244745 -0.000234242 -0.000404822 3 1 0.000244873 -0.000234260 0.000405664 4 1 -0.000719507 0.001128994 -0.000000348 5 1 -0.000720907 -0.000566373 0.000980420 6 1 -0.000720893 -0.000566663 -0.000980085 7 7 -0.007326806 0.000002077 -0.000001118 8 5 0.008756798 0.000002378 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.008756798 RMS 0.002385674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006595490 RMS 0.001350552 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=-8.28D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2537D+00 2.3464D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11264 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21351 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37453 0.45689 RFO step: Lambda=-2.01257208D-04 EMin= 8.94965545D-03 Quartic linear search produced a step of 0.27215. Iteration 1 RMS(Cart)= 0.00673246 RMS(Int)= 0.00005745 Iteration 2 RMS(Cart)= 0.00004323 RMS(Int)= 0.00004367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R2 1.92509 0.00035 0.00557 -0.00538 0.00020 1.92529 R3 1.92509 0.00035 0.00557 -0.00538 0.00020 1.92529 R4 2.29351 -0.00128 0.00498 -0.00390 0.00108 2.29459 R5 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R6 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R7 3.08911 0.00660 0.01380 0.02574 0.03954 3.12865 A1 1.87587 0.00038 0.00159 0.00235 0.00393 1.87980 A2 1.87587 0.00038 0.00159 0.00234 0.00392 1.87980 A3 1.94418 -0.00035 -0.00147 -0.00216 -0.00365 1.94053 A4 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A5 1.94425 -0.00036 -0.00149 -0.00220 -0.00370 1.94054 A6 1.94426 -0.00036 -0.00149 -0.00221 -0.00371 1.94055 A7 1.97735 0.00045 0.00337 0.00406 0.00732 1.98467 A8 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A9 1.83799 -0.00054 -0.00397 -0.00488 -0.00894 1.82905 A10 1.97734 0.00045 0.00337 0.00407 0.00733 1.98467 A11 1.83797 -0.00054 -0.00395 -0.00489 -0.00892 1.82905 A12 1.83797 -0.00054 -0.00396 -0.00489 -0.00893 1.82905 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D3 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D4 -1.04726 0.00000 0.00001 0.00003 0.00004 -1.04723 D5 1.04714 0.00000 0.00000 0.00003 0.00003 1.04717 D6 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D7 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.006595 0.000015 NO RMS Force 0.001351 0.000010 NO Maximum Displacement 0.024630 0.000060 NO RMS Displacement 0.006713 0.000040 NO Predicted change in Energy=-1.405804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.510263 0.704090 -0.000019 2 1 0 3.510339 -0.720866 -0.822710 3 1 0 3.510323 -0.720858 0.822681 4 1 0 5.844272 -1.419733 0.000040 5 1 0 5.844180 0.341202 -1.016709 6 1 0 5.844165 0.341271 1.016674 7 7 0 3.878487 -0.245860 -0.000014 8 5 0 5.534098 -0.245770 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645394 0.000000 3 H 1.645392 1.645391 0.000000 4 H 3.155666 2.571493 2.571475 0.000000 5 H 2.571482 2.571467 3.155665 2.033389 0.000000 6 H 2.571460 3.155664 2.571492 2.033391 2.033383 7 N 1.018821 1.018819 1.018820 2.289605 2.289599 8 B 2.235653 2.235659 2.235661 1.214247 1.214243 6 7 8 6 H 0.000000 7 N 2.289600 0.000000 8 B 1.214242 1.655612 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 -1.094321 0.937312 -0.154562 2 1 0 -1.094329 -0.602509 -0.734453 3 1 0 -1.094332 -0.334798 0.889014 4 1 0 1.239573 -1.158331 0.191043 5 1 0 1.239569 0.413717 -1.098661 6 1 0 1.239570 0.744613 0.907617 7 7 0 -0.726149 -0.000001 0.000000 8 5 0 0.929463 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2909256 17.6701685 17.6701537 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 40.5188935601 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: "\\icnas4.cc.ic.ac.uk\nb2212\3rdyearlab\NB_NH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.746043 0.665898 0.000001 -0.000002 Ang= 83.50 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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(RB3LYP) = -83.2246393575 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 0.000201608 0.000004215 -0.000000317 2 1 0.000201275 -0.000002444 -0.000004521 3 1 0.000201730 -0.000002429 0.000003920 4 1 -0.000478162 0.001714712 0.000000114 5 1 -0.000477270 -0.000856469 0.001483444 6 1 -0.000477319 -0.000856647 -0.001483120 7 7 -0.002834630 0.000000904 0.000001041 8 5 0.003662768 -0.000001843 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662768 RMS 0.001137707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230017 RMS 0.000723854 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2537D+00 1.3597D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09124 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19505 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35047 0.47053 RFO step: Lambda=-3.46800997D-05 EMin= 8.94965505D-03 Quartic linear search produced a step of 0.47929. Iteration 1 RMS(Cart)= 0.00361030 RMS(Int)= 0.00001720 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92529 -0.00007 0.00010 -0.00005 0.00004 1.92534 R2 1.92529 -0.00007 0.00009 -0.00004 0.00005 1.92534 R3 1.92529 -0.00007 0.00010 -0.00005 0.00005 1.92534 R4 2.29459 -0.00178 0.00052 -0.00546 -0.00494 2.28966 R5 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R6 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R7 3.12865 0.00223 0.01895 0.00223 0.02119 3.14984 A1 1.87980 0.00018 0.00188 0.00053 0.00241 1.88222 A2 1.87980 0.00018 0.00188 0.00054 0.00242 1.88221 A3 1.94053 -0.00017 -0.00175 -0.00051 -0.00227 1.93827 A4 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A5 1.94054 -0.00017 -0.00177 -0.00050 -0.00228 1.93826 A6 1.94055 -0.00017 -0.00178 -0.00050 -0.00229 1.93826 A7 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A8 1.98468 0.00003 0.00351 -0.00069 0.00278 1.98745 A9 1.82905 -0.00003 -0.00428 0.00085 -0.00346 1.82559 A10 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A11 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 A12 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 D1 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D2 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04716 0.00000 0.00001 0.00001 0.00002 1.04718 D4 -1.04723 0.00000 0.00002 0.00000 0.00002 -1.04721 D5 1.04717 0.00000 0.00001 0.00000 0.00002 1.04719 D6 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D7 1.04717 0.00000 0.00000 0.00000 0.00001 1.04718 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D9 -1.04723 0.00000 0.00001 0.00001 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.002230 0.000015 NO RMS Force 0.000724 0.000010 NO Maximum Displacement 0.012406 0.000060 NO RMS Displacement 0.003610 0.000040 NO Predicted change in Energy=-3.617000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.507762 0.704949 -0.000028 2 1 0 3.507854 -0.721305 -0.823450 3 1 0 3.507843 -0.721283 0.823430 4 1 0 5.846110 -1.418268 0.000034 5 1 0 5.846037 0.340475 -1.015436 6 1 0 5.846018 0.340530 1.015409 7 7 0 3.873841 -0.245856 -0.000013 8 5 0 5.540663 -0.245766 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646883 0.000000 3 H 1.646882 1.646880 0.000000 4 H 3.158469 2.575136 2.575125 0.000000 5 H 2.575156 2.575138 3.158467 2.030851 0.000000 6 H 2.575142 3.158466 2.575144 2.030851 2.030845 7 N 1.018844 1.018845 1.018845 2.294428 2.294434 8 B 2.244225 2.244219 2.244218 1.211634 1.211628 6 7 8 6 H 0.000000 7 N 2.294431 0.000000 8 B 1.211628 1.666822 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 -1.096733 0.949110 -0.057095 2 1 0 -1.096724 -0.524005 -0.793407 3 1 0 -1.096723 -0.425113 0.850502 4 1 0 1.241502 -1.170400 0.070424 5 1 0 1.241515 0.524208 -1.048800 6 1 0 1.241511 0.646183 0.978379 7 7 0 -0.730705 0.000001 0.000000 8 5 0 0.936117 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3489618 17.5127575 17.5127445 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 40.4316280437 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: "\\icnas4.cc.ic.ac.uk\nb2212\3rdyearlab\NB_NH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998665 -0.051654 0.000000 0.000000 Ang= -5.92 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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(RB3LYP) = -83.2246844615 A.U. after 9 cycles NFock= 9 Conv=0.12D-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 0.000139613 -0.000247750 -0.000000027 2 1 0.000139602 0.000124515 0.000215030 3 1 0.000139190 0.000124459 -0.000214648 4 1 -0.000177045 0.000776470 -0.000000086 5 1 -0.000176566 -0.000386888 0.000670030 6 1 -0.000176355 -0.000387231 -0.000670186 7 7 -0.000524844 -0.000000838 -0.000000401 8 5 0.000636405 -0.000002737 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776470 RMS 0.000342647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796099 RMS 0.000277508 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= -4.51D-05 DEPred=-3.62D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2537D+00 7.4342D-02 Trust test= 1.25D+00 RLast= 2.48D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08335 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16108 0.18848 0.27798 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.47996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.04980696D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22242 -0.22242 Iteration 1 RMS(Cart)= 0.00100528 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92534 -0.00028 0.00001 -0.00046 -0.00045 1.92488 R2 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R3 1.92534 -0.00028 0.00001 -0.00046 -0.00045 1.92488 R4 2.28966 -0.00080 -0.00110 -0.00191 -0.00301 2.28665 R5 2.28964 -0.00079 -0.00110 -0.00190 -0.00300 2.28665 R6 2.28964 -0.00079 -0.00110 -0.00190 -0.00300 2.28664 R7 3.14984 0.00011 0.00471 -0.00236 0.00235 3.15219 A1 1.88222 0.00004 0.00054 -0.00009 0.00045 1.88266 A2 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88266 A3 1.93827 -0.00004 -0.00050 0.00008 -0.00043 1.93784 A4 1.88221 0.00004 0.00054 -0.00008 0.00045 1.88266 A5 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A6 1.93826 -0.00004 -0.00051 0.00009 -0.00042 1.93783 A7 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A8 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A9 1.82559 0.00003 -0.00077 0.00074 -0.00003 1.82555 A10 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A11 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82556 A12 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82556 D1 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D3 1.04718 0.00000 0.00000 0.00000 0.00001 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D6 3.14159 0.00000 0.00001 0.00000 0.00001 3.14159 D7 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000796 0.000015 NO RMS Force 0.000278 0.000010 NO Maximum Displacement 0.002888 0.000060 NO RMS Displacement 0.001005 0.000040 NO Predicted change in Energy=-3.941140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.507614 0.704880 -0.000034 2 1 0 3.507705 -0.721274 -0.823389 3 1 0 3.507691 -0.721243 0.823374 4 1 0 5.846274 -1.416739 0.000030 5 1 0 5.846196 0.339715 -1.014114 6 1 0 5.846180 0.339763 1.014090 7 7 0 3.873200 -0.245857 -0.000013 8 5 0 5.541267 -0.245768 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574997 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018604 1.018605 2.294338 2.294342 8 B 2.244878 2.244872 2.244873 1.210043 1.210041 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 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 -1.096802 0.949468 -0.049501 2 1 0 -1.096793 -0.517606 -0.797514 3 1 0 -1.096795 -0.431867 0.847015 4 1 0 1.241745 -1.169399 0.060973 5 1 0 1.241753 0.531893 -1.043213 6 1 0 1.241753 0.637501 0.982240 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684704 17.4992573 17.4992543 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 40.4349563695 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: "\\icnas4.cc.ic.ac.uk\nb2212\3rdyearlab\NB_NH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004000 0.000000 0.000000 Ang= -0.46 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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(RB3LYP) = -83.2246889327 A.U. after 8 cycles NFock= 8 Conv=0.14D-09 -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 0.000052322 -0.000098362 -0.000000031 2 1 0.000051922 0.000049374 0.000085327 3 1 0.000051801 0.000049554 -0.000085435 4 1 -0.000040493 0.000116223 -0.000000089 5 1 -0.000040094 -0.000057578 0.000099656 6 1 -0.000040105 -0.000057722 -0.000099764 7 7 -0.000056739 -0.000000277 0.000000184 8 5 0.000021388 -0.000001211 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116223 RMS 0.000059805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122758 RMS 0.000057646 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= -4.47D-06 DEPred=-3.94D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-03 DXNew= 1.2537D+00 1.7583D-02 Trust test= 1.13D+00 RLast= 5.86D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08054 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.19843 0.23554 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.72243576D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26788 -0.32380 0.05592 Iteration 1 RMS(Cart)= 0.00029636 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 -0.00012 -0.00013 -0.00026 1.92463 R2 1.92488 -0.00011 -0.00012 -0.00013 -0.00025 1.92463 R3 1.92488 -0.00011 -0.00012 -0.00013 -0.00026 1.92463 R4 2.28665 -0.00012 -0.00053 0.00001 -0.00052 2.28613 R5 2.28665 -0.00012 -0.00053 0.00002 -0.00051 2.28613 R6 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28613 R7 3.15219 -0.00010 -0.00055 -0.00001 -0.00057 3.15162 A1 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A2 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A3 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A4 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A5 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A6 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A7 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98750 A8 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98751 A9 1.82555 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A10 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98751 A11 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A12 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 D1 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00001 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00001 1.04720 D8 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000123 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.000514 0.000060 NO RMS Displacement 0.000296 0.000040 NO Predicted change in Energy=-1.637534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.507886 0.704785 -0.000036 2 1 0 3.507974 -0.721229 -0.823306 3 1 0 3.507957 -0.721193 0.823293 4 1 0 5.846014 -1.416484 0.000028 5 1 0 5.845932 0.339590 -1.013894 6 1 0 5.845918 0.339634 1.013872 7 7 0 3.873339 -0.245858 -0.000013 8 5 0 5.541107 -0.245769 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646599 0.000000 3 H 1.646598 1.646599 0.000000 4 H 3.156996 2.574430 2.574433 0.000000 5 H 2.574439 2.574434 3.156999 2.027766 0.000000 6 H 2.574439 3.156998 2.574439 2.027765 2.027766 7 N 1.018469 1.018470 1.018469 2.293863 2.293867 8 B 2.244447 2.244443 2.244446 1.209770 1.209770 6 7 8 6 H 0.000000 7 N 2.293868 0.000000 8 B 1.209770 1.667768 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 -1.096540 0.568368 -0.762049 2 1 0 -1.096536 -0.944140 -0.111197 3 1 0 -1.096540 0.375769 0.873246 4 1 0 1.241473 -0.699939 0.938456 5 1 0 1.241479 -0.462758 -1.075391 6 1 0 1.241480 1.162694 0.136937 7 7 0 -0.731138 0.000000 0.000000 8 5 0 0.936630 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935087 17.5059820 17.5059809 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 40.4421860135 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nb2212\3rdyearlab\NB_NH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.905205 0.424976 0.000000 0.000000 Ang= 50.30 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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(RB3LYP) = -83.2246890745 A.U. after 7 cycles NFock= 7 Conv=0.27D-09 -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 0.000003406 0.000003434 -0.000000181 2 1 0.000003751 -0.000001262 -0.000002346 3 1 0.000003559 -0.000001238 0.000002645 4 1 0.000002230 0.000001474 0.000000010 5 1 0.000001821 -0.000001036 0.000001423 6 1 0.000001742 -0.000000775 -0.000001131 7 7 -0.000000020 -0.000000986 -0.000000275 8 5 -0.000016490 0.000000389 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016490 RMS 0.000003859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010696 RMS 0.000003140 Search for a local minimum. Step number 8 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 8 DE= -1.42D-07 DEPred=-1.64D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.16D-03 DXMaxT set to 7.45D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08153 0.15661 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19207 0.23515 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.45216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96620 0.05368 -0.02735 0.00747 Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 -0.00001 0.00000 0.00000 2.28613 R5 2.28613 0.00000 -0.00001 0.00000 0.00000 2.28613 R6 2.28613 0.00000 -0.00001 0.00000 0.00000 2.28613 R7 3.15162 -0.00001 -0.00009 -0.00001 -0.00010 3.15152 A1 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A2 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A3 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A4 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A5 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A6 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93774 A7 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A8 1.98751 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A9 1.82553 0.00000 0.00003 0.00001 0.00004 1.82556 A10 1.98751 0.00000 -0.00002 0.00000 -0.00003 1.98748 A11 1.82553 0.00000 0.00003 0.00001 0.00003 1.82556 A12 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00001 0.00001 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000090 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-1.094438D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.507909 0.704793 -0.000038 2 1 0 3.507995 -0.721233 -0.823311 3 1 0 3.507978 -0.721195 0.823301 4 1 0 5.846009 -1.416472 0.000026 5 1 0 5.845923 0.339584 -1.013883 6 1 0 5.845908 0.339626 1.013863 7 7 0 3.873346 -0.245859 -0.000013 8 5 0 5.541059 -0.245769 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646611 1.646612 0.000000 4 H 3.156973 2.574402 2.574408 0.000000 5 H 2.574406 2.574404 3.156973 2.027743 0.000000 6 H 2.574409 3.156971 2.574407 2.027744 2.027745 7 N 1.018471 1.018470 1.018471 2.293847 2.293847 8 B 2.244386 2.244383 2.244387 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209768 1.667714 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 -1.096509 0.244371 -0.918727 2 1 0 -1.096505 -0.917827 0.247731 3 1 0 -1.096510 0.673455 0.670995 4 1 0 1.241477 -0.300938 1.131379 5 1 0 1.241477 -0.829335 -0.826309 6 1 0 1.241478 1.130272 -0.305069 7 7 0 -0.731123 0.000000 0.000000 8 5 0 0.936591 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939889 17.5067863 17.5067825 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 40.4426942959 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nb2212\3rdyearlab\NB_NH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981923 0.189282 0.000000 0.000000 Ang= 21.82 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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(RB3LYP) = -83.2246890803 A.U. after 6 cycles NFock= 6 Conv=0.28D-09 -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 0.000001879 0.000000061 -0.000000160 2 1 0.000001381 -0.000000370 -0.000000708 3 1 0.000001766 -0.000000357 0.000000300 4 1 0.000000870 -0.000001057 0.000000189 5 1 0.000000785 0.000000596 -0.000000777 6 1 0.000000902 0.000000487 0.000000954 7 7 -0.000003019 0.000000745 0.000000378 8 5 -0.000004564 -0.000000105 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004564 RMS 0.000001378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002007 RMS 0.000000995 Search for a local minimum. Step number 9 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 8 9 DE= -5.76D-09 DEPred=-1.09D-09 R= 5.26D+00 Trust test= 5.26D+00 RLast= 1.35D-04 DXMaxT set to 7.45D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05876 0.06984 0.06999 Eigenvalues --- 0.07627 0.13119 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.18678 0.24632 0.31851 0.31855 Eigenvalues --- 0.31861 0.31956 0.45442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.50168 -0.48416 -0.02702 0.01189 -0.00239 Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 -0.00001 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R5 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R6 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R7 3.15152 0.00000 -0.00003 0.00000 -0.00003 3.15149 A1 1.88277 0.00000 0.00001 0.00000 0.00001 1.88278 A2 1.88277 0.00000 0.00001 0.00000 0.00002 1.88279 A3 1.93773 0.00000 -0.00001 0.00000 -0.00001 1.93772 A4 1.88277 0.00000 0.00001 0.00000 0.00001 1.88279 A5 1.93773 0.00000 -0.00001 0.00000 -0.00001 1.93772 A6 1.93774 0.00000 -0.00001 0.00000 -0.00001 1.93772 A7 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98747 A8 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98747 A9 1.82556 0.00000 0.00001 0.00000 0.00001 1.82558 A10 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98747 A11 1.82556 0.00000 0.00001 0.00000 0.00001 1.82557 A12 1.82557 0.00000 0.00001 0.00000 0.00001 1.82558 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 -0.00001 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000034 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-1.180698D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8749 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8748 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.024 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8749 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0238 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0241 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.874 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8741 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5971 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8742 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5971 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5972 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9998 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9999 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0002 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9998 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9998 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0002 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9999 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.507909 0.704793 -0.000038 2 1 0 3.507995 -0.721233 -0.823311 3 1 0 3.507978 -0.721195 0.823301 4 1 0 5.846009 -1.416472 0.000026 5 1 0 5.845923 0.339584 -1.013883 6 1 0 5.845908 0.339626 1.013863 7 7 0 3.873346 -0.245859 -0.000013 8 5 0 5.541059 -0.245769 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646611 1.646612 0.000000 4 H 3.156973 2.574402 2.574408 0.000000 5 H 2.574406 2.574404 3.156973 2.027743 0.000000 6 H 2.574409 3.156971 2.574407 2.027744 2.027745 7 N 1.018471 1.018470 1.018471 2.293847 2.293847 8 B 2.244386 2.244383 2.244387 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209768 1.667714 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 -1.096509 0.244371 -0.918727 2 1 0 -1.096505 -0.917827 0.247731 3 1 0 -1.096510 0.673455 0.670995 4 1 0 1.241477 -0.300938 1.131379 5 1 0 1.241477 -0.829335 -0.826309 6 1 0 1.241478 1.130272 -0.305069 7 7 0 -0.731123 0.000000 0.000000 8 5 0 0.936591 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939889 17.5067863 17.5067825 ********************************************************************** 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418943 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021357 0.418943 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020035 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766686 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027570 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475575 0.182972 8 B 0.182972 3.582083 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116949 5 H -0.116949 6 H -0.116949 7 N -0.591429 8 B 0.035462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315386 8 B -0.315386 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5735 ZZ= -15.5736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3566 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3854 YYY= -1.1192 ZZZ= -1.1315 XYY= -8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1061 YZZ= 1.1192 YYZ= 1.1315 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6762 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.5511 YYYZ= 0.0000 ZZZX= 0.5572 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.5572 ZZXY= -0.5511 N-N= 4.044269429590D+01 E-N=-2.729731279310D+02 KE= 8.236808919339D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|NB2212|15 -Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9||NH3BH3 Optimisation||0,1|H,3.5079090256,0. 7047933912,-0.0000381513|H,3.5079953885,-0.7212333203,-0.8233112062|H, 3.5079783967,-0.7211945523,0.8233007633|H,5.8460085606,-1.416471786,0. 0000257117|H,5.8459225183,0.3395840669,-1.0138827027|H,5.8459078761,0. 3396263087,1.0138625459|N,3.8733455155,-0.2458589942,-0.0000129353|B,5 .5410594788,-0.245769234,-0.0000000253||Version=EM64W-G09RevD.01|State =1-A|HF=-83.2246891|RMSD=2.777e-010|RMSF=1.378e-006|Dipole=-2.1892984, -0.0001165,-0.0000174|Quadrupole=-0.2650952,0.1325452,0.1325499,-0.000 0221,-0.000007,0.0000018|PG=C01 [X(B1H6N1)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 15 10:27:06 2014.