Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3352. 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 14-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\lx812\Desktop\3rdyearlab\Day3\new BH3NH3\LX_D4_BH3NH3_ OPT_631gdp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integral=g rid=ultrafine ---------------------------------------------------------------------- 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; ----------------- BH3NH3 OPT 631gdp ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.0449 -1.22865 H 0.90491 -0.52245 -1.22865 H -0.90491 -0.52245 -1.22865 H 0. -1.04472 1.06221 H 0.90476 0.52236 1.06221 H -0.90476 0.52236 1.06221 B 0. 0. -0.83354 N 0. 0. 0.66671 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) 1.1171 estimate D2E/DX2 ! ! R5 R(5,8) 1.1171 estimate D2E/DX2 ! ! R6 R(6,8) 1.1171 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.2011 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.2011 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7133 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.2011 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7133 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7133 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1784 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1784 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.735 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1784 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.735 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.735 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 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 0.000000 1.044897 -1.228647 2 1 0 0.904908 -0.522449 -1.228647 3 1 0 -0.904908 -0.522449 -1.228647 4 1 0 0.000000 -1.044721 1.062210 5 1 0 0.904755 0.522361 1.062210 6 1 0 -0.904755 0.522361 1.062210 7 5 0 0.000000 0.000000 -0.833537 8 7 0 0.000000 0.000000 0.666713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809815 0.000000 3 H 1.809815 1.809815 0.000000 4 H 3.100730 2.517866 2.517866 0.000000 5 H 2.517866 2.517866 3.100730 1.809510 0.000000 6 H 2.517866 3.100730 2.517866 1.809510 1.809510 7 B 1.117104 1.117104 1.117104 2.164554 2.164554 8 N 2.164301 2.164301 2.164301 1.117076 1.117076 6 7 8 6 H 0.000000 7 B 2.164554 0.000000 8 N 1.117076 1.500250 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.044897 -1.228647 2 1 0 -0.904908 0.522449 -1.228647 3 1 0 0.904908 0.522449 -1.228647 4 1 0 0.000000 1.044721 1.062210 5 1 0 -0.904755 -0.522361 1.062210 6 1 0 0.904755 -0.522361 1.062210 7 5 0 0.000000 0.000000 -0.833537 8 7 0 0.000000 0.000000 0.666713 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5608547 20.0979886 20.0979886 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.7281850977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 7.29D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.1837057456 A.U. after 12 cycles NFock= 12 Conv=0.45D-09 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43760 -6.62436 -0.92393 -0.52661 -0.52661 Alpha occ. eigenvalues -- -0.51888 -0.36533 -0.25521 -0.25521 Alpha virt. eigenvalues -- -0.00028 0.06733 0.06733 0.23254 0.24783 Alpha virt. eigenvalues -- 0.24783 0.29803 0.45127 0.45127 0.49992 Alpha virt. eigenvalues -- 0.67094 0.69321 0.69321 0.73656 0.75668 Alpha virt. eigenvalues -- 0.75668 0.86742 0.97682 0.97682 1.13698 Alpha virt. eigenvalues -- 1.20117 1.20117 1.43830 1.58539 1.58539 Alpha virt. eigenvalues -- 1.78217 1.94187 1.94187 1.95630 2.01287 Alpha virt. eigenvalues -- 2.01287 2.12758 2.25390 2.25390 2.34312 Alpha virt. eigenvalues -- 2.45723 2.45723 2.58037 2.68557 2.73408 Alpha virt. eigenvalues -- 2.73408 2.87492 2.87492 2.94155 3.25582 Alpha virt. eigenvalues -- 3.25582 3.28271 3.48949 3.48949 3.63266 Alpha virt. eigenvalues -- 4.07187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748049 -0.017988 -0.017988 0.005359 -0.003238 -0.003238 2 H -0.017988 0.748049 -0.017988 -0.003238 -0.003238 0.005359 3 H -0.017988 -0.017988 0.748049 -0.003238 0.005359 -0.003238 4 H 0.005359 -0.003238 -0.003238 0.454244 -0.021400 -0.021400 5 H -0.003238 -0.003238 0.005359 -0.021400 0.454244 -0.021400 6 H -0.003238 0.005359 -0.003238 -0.021400 -0.021400 0.454244 7 B 0.422631 0.422631 0.422631 -0.033102 -0.033102 -0.033102 8 N -0.028915 -0.028915 -0.028915 0.321676 0.321676 0.321676 7 8 1 H 0.422631 -0.028915 2 H 0.422631 -0.028915 3 H 0.422631 -0.028915 4 H -0.033102 0.321676 5 H -0.033102 0.321676 6 H -0.033102 0.321676 7 B 3.638020 0.250723 8 N 0.250723 6.402932 Mulliken charges: 1 1 H -0.104674 2 H -0.104674 3 H -0.104674 4 H 0.301097 5 H 0.301097 6 H 0.301097 7 B -0.057330 8 N -0.531939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371353 8 N 0.371353 Electronic spatial extent (au): = 109.4352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6590 Tot= 5.6590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9509 YY= -14.9509 ZZ= -16.1906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4132 YY= 0.4132 ZZ= -0.8264 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9449 ZZZ= 15.6046 XYY= 0.0000 XXY= -1.9449 XXZ= 7.5287 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5287 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3540 YYYY= -31.3540 ZZZZ= -95.5929 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2089 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4513 XXZZ= -20.6859 YYZZ= -20.6859 XXYZ= -1.2089 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.172818509765D+01 E-N=-2.756684713890D+02 KE= 8.241646841494D+01 Symmetry A' KE= 7.832415870626D+01 Symmetry A" KE= 4.092309708680D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.052319937 -0.011225595 2 1 0.045310395 -0.026159969 -0.011225595 3 1 -0.045310395 -0.026159968 -0.011225595 4 1 0.000000000 0.058002028 -0.015294294 5 1 -0.050231230 -0.029001014 -0.015294294 6 1 0.050231230 -0.029001014 -0.015294294 7 5 0.000000000 0.000000000 -0.017007418 8 7 0.000000000 0.000000000 0.096567086 ------------------------------------------------------------------- Cartesian Forces: Max 0.096567086 RMS 0.034760536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059660007 RMS 0.028222591 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 0.05925 0.05925 0.05928 0.05928 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31859 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31862 0.32351 RFO step: Lambda=-6.00616725D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.06057481 RMS(Int)= 0.00109675 Iteration 2 RMS(Cart)= 0.00154686 RMS(Int)= 0.00020219 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020219 ClnCor: largest displacement from symmetrization is 7.74D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R2 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R3 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R4 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R5 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R6 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R7 2.83506 0.05068 0.00000 0.09786 0.09786 2.93293 A1 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A2 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A3 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A4 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A5 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A6 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A7 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A8 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A9 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 A10 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A11 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 A12 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 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 -1.04720 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 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.059660 0.000015 NO RMS Force 0.028223 0.000010 NO Maximum Displacement 0.124313 0.000060 NO RMS Displacement 0.060096 0.000040 NO Predicted change in Energy=-3.071294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.107130 -1.247179 2 1 0 0.958803 -0.553565 -1.247179 3 1 0 -0.958803 -0.553565 -1.247179 4 1 0 0.000000 -0.978938 1.083173 5 1 0 0.847785 0.489469 1.083173 6 1 0 -0.847785 0.489469 1.083173 7 5 0 0.000000 0.000000 -0.863077 8 7 0 0.000000 0.000000 0.688961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917606 0.000000 3 H 1.917606 1.917606 0.000000 4 H 3.127654 2.555540 2.555540 0.000000 5 H 2.555540 2.555540 3.127654 1.695570 0.000000 6 H 2.555540 3.127654 2.555540 1.695570 1.695570 7 B 1.171867 1.171867 1.171867 2.178579 2.178579 8 N 2.230331 2.230331 2.230331 1.055330 1.055330 6 7 8 6 H 0.000000 7 B 2.178579 0.000000 8 N 1.055330 1.552038 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.107130 -1.248031 2 1 0 -0.958803 0.553565 -1.248031 3 1 0 0.958803 0.553565 -1.248031 4 1 0 0.000000 0.978938 1.082321 5 1 0 -0.847785 -0.489469 1.082321 6 1 0 0.847785 -0.489469 1.082321 7 5 0 0.000000 0.000000 -0.863928 8 7 0 0.000000 0.000000 0.688110 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5326606 19.1463091 19.1463091 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.3772787170 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 9.14D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lx812\Desktop\3rdyearlab\Day3\new BH3NH3\LX_D4_BH3NH3_OPT_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) 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) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2156833508 A.U. after 11 cycles NFock= 11 Conv=0.37D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.020421734 -0.000950119 2 1 0.017685741 -0.010210867 -0.000950119 3 1 -0.017685741 -0.010210867 -0.000950119 4 1 0.000000000 0.024543653 -0.008851431 5 1 -0.021255427 -0.012271826 -0.008851431 6 1 0.021255427 -0.012271827 -0.008851431 7 5 0.000000000 0.000000000 -0.025072622 8 7 0.000000000 0.000000000 0.054477271 ------------------------------------------------------------------- Cartesian Forces: Max 0.054477271 RMS 0.016946577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027922978 RMS 0.012287469 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 0.05713 0.05713 0.06209 0.06209 Eigenvalues --- 0.15283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16273 0.28458 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31995 0.34159 RFO step: Lambda=-1.86714442D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70740. Iteration 1 RMS(Cart)= 0.04352775 RMS(Int)= 0.00174680 Iteration 2 RMS(Cart)= 0.00177120 RMS(Int)= 0.00084991 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00084990 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084990 ClnCor: largest displacement from symmetrization is 9.08D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R2 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R3 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R4 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R5 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R6 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R7 2.93293 0.02792 0.06923 0.03629 0.10552 3.03845 A1 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A2 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A3 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A4 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A5 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A6 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A7 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A8 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A9 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 A10 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A11 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 A12 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 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 -1.04720 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 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.027923 0.000015 NO RMS Force 0.012287 0.000010 NO Maximum Displacement 0.093415 0.000060 NO RMS Displacement 0.043663 0.000040 NO Predicted change in Energy=-8.208294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.156564 -1.236218 2 1 0 1.001614 -0.578282 -1.236218 3 1 0 -1.001614 -0.578282 -1.236218 4 1 0 0.000000 -0.936393 1.079218 5 1 0 0.810940 0.468197 1.079218 6 1 0 -0.810940 0.468197 1.079218 7 5 0 0.000000 0.000000 -0.901505 8 7 0 0.000000 0.000000 0.706371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003227 0.000000 3 H 2.003227 2.003227 0.000000 4 H 3.121172 2.548081 2.548081 0.000000 5 H 2.548081 2.548081 3.121172 1.621881 0.000000 6 H 2.548081 3.121172 2.548081 1.621881 1.621881 7 B 1.204024 1.204024 1.204024 2.190912 2.190912 8 N 2.260817 2.260817 2.260817 1.007892 1.007892 6 7 8 6 H 0.000000 7 B 2.190912 0.000000 8 N 1.007892 1.607876 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.156564 -1.234333 2 1 0 -1.001614 0.578282 -1.234333 3 1 0 1.001614 0.578282 -1.234333 4 1 0 0.000000 0.936393 1.081103 5 1 0 -0.810940 -0.468197 1.081103 6 1 0 0.810940 -0.468197 1.081103 7 5 0 0.000000 0.000000 -0.899620 8 7 0 0.000000 0.000000 0.708256 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4815152 18.4338582 18.4338582 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.2017133085 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.03D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lx812\Desktop\3rdyearlab\Day3\new BH3NH3\LX_D4_BH3NH3_OPT_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) 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) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2234701097 A.U. after 11 cycles NFock= 11 Conv=0.38D-09 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.003451315 0.000302306 2 1 0.002988926 -0.001725657 0.000302306 3 1 -0.002988926 -0.001725657 0.000302306 4 1 0.000000000 -0.009972807 0.002668667 5 1 0.008636705 0.004986404 0.002668667 6 1 -0.008636705 0.004986404 0.002668667 7 5 0.000000000 0.000000000 -0.014295491 8 7 0.000000000 0.000000000 0.005382573 ------------------------------------------------------------------- Cartesian Forces: Max 0.014295491 RMS 0.004954283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013388573 RMS 0.004420417 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= -7.79D-03 DEPred=-8.21D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4498D-01 Trust test= 9.49D-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 0.05752 0.06735 0.06735 Eigenvalues --- 0.13994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25165 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.32665 0.45668 RFO step: Lambda=-1.64354922D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01597. Iteration 1 RMS(Cart)= 0.01456719 RMS(Int)= 0.00014317 Iteration 2 RMS(Cart)= 0.00018076 RMS(Int)= 0.00005206 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005206 ClnCor: largest displacement from symmetrization is 1.98D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R2 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R3 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R4 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R5 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R6 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R7 3.03845 0.01339 -0.00169 0.05238 0.05070 3.08914 A1 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A2 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A3 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A4 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A5 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A6 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A7 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A8 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A9 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 A10 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A11 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 A12 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 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 -1.04720 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 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.013389 0.000015 NO RMS Force 0.004420 0.000010 NO Maximum Displacement 0.034627 0.000060 NO RMS Displacement 0.014507 0.000040 NO Predicted change in Energy=-8.268003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170627 -1.240248 2 1 0 1.013793 -0.585313 -1.240248 3 1 0 -1.013793 -0.585313 -1.240248 4 1 0 0.000000 -0.948504 1.086521 5 1 0 0.821428 0.474252 1.086521 6 1 0 -0.821428 0.474252 1.086521 7 5 0 0.000000 0.000000 -0.919828 8 7 0 0.000000 0.000000 0.714875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027585 0.000000 3 H 2.027585 2.027585 0.000000 4 H 3.147152 2.563891 2.563891 0.000000 5 H 2.563891 2.563891 3.147152 1.642857 0.000000 6 H 2.563891 3.147152 2.563891 1.642857 1.642857 7 B 1.213687 1.213687 1.213687 2.219256 2.219256 8 N 2.278788 2.278788 2.278788 1.018715 1.018715 6 7 8 6 H 0.000000 7 B 2.219256 0.000000 8 N 1.018715 1.634704 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170627 -1.237126 2 1 0 -1.013793 0.585313 -1.237126 3 1 0 1.013793 0.585313 -1.237126 4 1 0 0.000000 0.948504 1.089643 5 1 0 -0.821428 -0.474252 1.089643 6 1 0 0.821428 -0.474252 1.089643 7 5 0 0.000000 0.000000 -0.916706 8 7 0 0.000000 0.000000 0.717997 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6342441 17.9774131 17.9774131 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.7241125774 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.08D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lx812\Desktop\3rdyearlab\Day3\new BH3NH3\LX_D4_BH3NH3_OPT_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) 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) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2244527864 A.U. after 11 cycles NFock= 11 Conv=0.16D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.001134069 0.000720768 2 1 -0.000982133 0.000567035 0.000720768 3 1 0.000982133 0.000567035 0.000720768 4 1 0.000000000 -0.000468459 -0.000244754 5 1 0.000405697 0.000234230 -0.000244754 6 1 -0.000405697 0.000234230 -0.000244754 7 5 0.000000000 0.000000000 -0.008754303 8 7 0.000000000 0.000000000 0.007326259 ------------------------------------------------------------------- Cartesian Forces: Max 0.008754303 RMS 0.002385432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006591999 RMS 0.001350255 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.83D-04 DEPred=-8.27D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2529D+00 2.3453D-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 --- 0.11260 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16279 0.21350 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.37461 0.45687 RFO step: Lambda=-2.01146914D-04 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.27239. Iteration 1 RMS(Cart)= 0.00672732 RMS(Int)= 0.00005738 Iteration 2 RMS(Cart)= 0.00004319 RMS(Int)= 0.00004361 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004361 ClnCor: largest displacement from symmetrization is 9.24D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R2 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R3 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R4 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R5 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R6 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R7 3.08914 0.00659 0.01381 0.02573 0.03954 3.12868 A1 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A2 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A3 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A4 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A5 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A6 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A7 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A8 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A9 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 A10 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A11 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 A12 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 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 -1.04720 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 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.006592 0.000015 NO RMS Force 0.001350 0.000010 NO Maximum Displacement 0.024612 0.000060 NO RMS Displacement 0.006707 0.000040 NO Predicted change in Energy=-1.405128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.173980 -1.242957 2 1 0 1.016696 -0.586990 -1.242957 3 1 0 -1.016696 -0.586990 -1.242957 4 1 0 0.000000 -0.949972 1.090939 5 1 0 0.822700 0.474986 1.090939 6 1 0 -0.822700 0.474986 1.090939 7 5 0 0.000000 0.000000 -0.932852 8 7 0 0.000000 0.000000 0.722773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033393 0.000000 3 H 2.033393 2.033393 0.000000 4 H 3.155668 2.571477 2.571477 0.000000 5 H 2.571477 2.571477 3.155668 1.645400 0.000000 6 H 2.571477 3.155668 2.571477 1.645400 1.645400 7 B 1.214246 1.214246 1.214246 2.235660 2.235660 8 N 2.289612 2.289612 2.289612 1.018819 1.018819 6 7 8 6 H 0.000000 7 B 2.235660 0.000000 8 N 1.018819 1.655625 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.173980 -1.239573 2 1 0 -1.016696 0.586990 -1.239573 3 1 0 1.016696 0.586990 -1.239573 4 1 0 0.000000 0.949972 1.094322 5 1 0 -0.822700 -0.474986 1.094322 6 1 0 0.822700 -0.474986 1.094322 7 5 0 0.000000 0.000000 -0.929469 8 7 0 0.000000 0.000000 0.726157 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2904417 17.6699834 17.6699834 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.5187654719 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lx812\Desktop\3rdyearlab\Day3\new BH3NH3\LX_D4_BH3NH3_OPT_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) 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) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2246394756 A.U. after 10 cycles NFock= 10 Conv=0.21D-09 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.001713847 0.000477588 2 1 -0.001484235 0.000856924 0.000477588 3 1 0.001484235 0.000856924 0.000477588 4 1 0.000000000 -0.000003803 -0.000200456 5 1 0.000003294 0.000001902 -0.000200456 6 1 -0.000003294 0.000001902 -0.000200456 7 5 0.000000000 0.000000000 -0.003659932 8 7 0.000000000 0.000000000 0.002828536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659932 RMS 0.001136742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227169 RMS 0.000723578 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= 1.2529D+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 --- 0.16234 0.19506 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.35037 0.47058 RFO step: Lambda=-3.46198508D-05 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.47687. Iteration 1 RMS(Cart)= 0.00359825 RMS(Int)= 0.00001703 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001633 ClnCor: largest displacement from symmetrization is 5.34D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R2 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R3 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R4 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R5 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R6 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R7 3.12868 0.00223 0.01885 0.00223 0.02108 3.14976 A1 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A2 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A3 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A4 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A5 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A6 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A7 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A8 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A9 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 A10 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A11 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 A12 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 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 -1.04720 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 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.002227 0.000015 NO RMS Force 0.000724 0.000010 NO Maximum Displacement 0.012339 0.000060 NO RMS Displacement 0.003598 0.000040 NO Predicted change in Energy=-3.613249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.172503 -1.244805 2 1 0 1.015417 -0.586252 -1.244805 3 1 0 -1.015417 -0.586252 -1.244805 4 1 0 0.000000 -0.950827 1.093421 5 1 0 0.823441 0.475414 1.093421 6 1 0 -0.823441 0.475414 1.093421 7 5 0 0.000000 0.000000 -0.939382 8 7 0 0.000000 0.000000 0.727400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030835 0.000000 3 H 2.030835 2.030835 0.000000 4 H 3.158454 2.575129 2.575129 0.000000 5 H 2.575129 2.575129 3.158454 1.646881 0.000000 6 H 2.575129 3.158454 2.575129 1.646881 1.646881 7 B 1.211630 1.211630 1.211630 2.244183 2.244183 8 N 2.294418 2.294418 2.294418 1.018844 1.018844 6 7 8 6 H 0.000000 7 B 2.244183 0.000000 8 N 1.018844 1.666781 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.172503 -1.241512 2 1 0 -1.015417 0.586252 -1.241512 3 1 0 1.015417 0.586252 -1.241512 4 1 0 0.000000 0.950827 1.096713 5 1 0 -0.823441 -0.475414 1.096713 6 1 0 0.823441 -0.475414 1.096713 7 5 0 0.000000 0.000000 -0.936089 8 7 0 0.000000 0.000000 0.730692 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3495941 17.5133209 17.5133209 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4320055725 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lx812\Desktop\3rdyearlab\Day3\new BH3NH3\LX_D4_BH3NH3_OPT_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246844441 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000773434 0.000177957 2 1 -0.000669813 0.000386717 0.000177957 3 1 0.000669813 0.000386717 0.000177957 4 1 0.000000000 0.000247832 -0.000138970 5 1 -0.000214628 -0.000123916 -0.000138970 6 1 0.000214628 -0.000123916 -0.000138970 7 5 0.000000000 0.000000000 -0.000646737 8 7 0.000000000 0.000000000 0.000529778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773434 RMS 0.000343435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793316 RMS 0.000277211 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.61D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2529D+00 7.3997D-02 Trust test= 1.24D+00 RLast= 2.47D-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 --- 0.08336 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16109 0.18848 0.27781 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.48000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.04864314D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22652 -0.22652 Iteration 1 RMS(Cart)= 0.00100474 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 2.01D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R2 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R3 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R4 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R5 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R6 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R7 3.14976 0.00011 0.00478 -0.00235 0.00242 3.15218 A1 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A2 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A3 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A4 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A5 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A6 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A7 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A8 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A9 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A10 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A11 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A12 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 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 -1.04720 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 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000793 0.000015 NO RMS Force 0.000277 0.000010 NO Maximum Displacement 0.002873 0.000060 NO RMS Displacement 0.001005 0.000040 NO Predicted change in Energy=-3.950900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170983 -1.244965 2 1 0 1.014101 -0.585491 -1.244965 3 1 0 -1.014101 -0.585491 -1.244965 4 1 0 0.000000 -0.950759 1.093575 5 1 0 0.823381 0.475379 1.093575 6 1 0 -0.823381 0.475379 1.093575 7 5 0 0.000000 0.000000 -0.940014 8 7 0 0.000000 0.000000 0.728049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157619 2.574993 2.574993 0.000000 5 H 2.574993 2.574993 3.157619 1.646763 0.000000 6 H 2.574993 3.157619 2.574993 1.646763 1.646763 7 B 1.210040 1.210040 1.210040 2.244867 2.244867 8 N 2.294337 2.294337 2.294337 1.018603 1.018603 6 7 8 6 H 0.000000 7 B 2.244867 0.000000 8 N 1.018603 1.668063 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 5 0 0.000000 0.000000 -0.936798 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686358 17.4993466 17.4993466 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4350384281 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lx812\Desktop\3rdyearlab\Day3\new BH3NH3\LX_D4_BH3NH3_OPT_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246889172 A.U. after 8 cycles NFock= 8 Conv=0.14D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000114495 0.000039847 2 1 -0.000099155 0.000057247 0.000039847 3 1 0.000099155 0.000057247 0.000039847 4 1 0.000000000 0.000097691 -0.000051279 5 1 -0.000084603 -0.000048846 -0.000051279 6 1 0.000084603 -0.000048846 -0.000051279 7 5 0.000000000 0.000000000 -0.000021177 8 7 0.000000000 0.000000000 0.000055472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114495 RMS 0.000059208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120841 RMS 0.000057094 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=-3.95D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-03 DXNew= 1.2529D+00 1.7691D-02 Trust test= 1.13D+00 RLast= 5.90D-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 --- 0.16055 0.19827 0.23560 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.45680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.68871941D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26830 -0.32537 0.05706 Iteration 1 RMS(Cart)= 0.00029307 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 4.86D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R2 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R3 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R4 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R5 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R6 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A2 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A3 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A4 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A5 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A6 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A7 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A8 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A9 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A10 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A11 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A12 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 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 -1.04720 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 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000501 0.000060 NO RMS Displacement 0.000293 0.000040 NO Predicted change in Energy=-1.604512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170731 -1.244706 2 1 0 1.013883 -0.585366 -1.244706 3 1 0 -1.013883 -0.585366 -1.244706 4 1 0 0.000000 -0.950664 1.093310 5 1 0 0.823299 0.475332 1.093310 6 1 0 -0.823299 0.475332 1.093310 7 5 0 0.000000 0.000000 -0.939856 8 7 0 0.000000 0.000000 0.727910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027766 0.000000 3 H 2.027766 2.027766 0.000000 4 H 3.156998 2.574435 2.574435 0.000000 5 H 2.574435 2.574435 3.156998 1.646599 0.000000 6 H 2.574435 3.156998 2.574435 1.646599 1.646599 7 B 1.209771 1.209771 1.209771 2.244443 2.244443 8 N 2.293866 2.293866 2.293866 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244443 0.000000 8 N 1.018469 1.667766 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170731 -1.241478 2 1 0 -1.013883 0.585366 -1.241478 3 1 0 1.013883 0.585366 -1.241478 4 1 0 0.000000 0.950664 1.096537 5 1 0 -0.823299 -0.475332 1.096537 6 1 0 0.823299 -0.475332 1.096537 7 5 0 0.000000 0.000000 -0.936628 8 7 0 0.000000 0.000000 0.731137 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934740 17.5060084 17.5060084 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4421992130 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lx812\Desktop\3rdyearlab\Day3\new BH3NH3\LX_D4_BH3NH3_OPT_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246890864 A.U. after 7 cycles NFock= 7 Conv=0.26D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000001358 -0.000001992 2 1 -0.000001176 0.000000679 -0.000001992 3 1 0.000001176 0.000000679 -0.000001992 4 1 0.000000000 -0.000002814 -0.000003584 5 1 0.000002437 0.000001407 -0.000003584 6 1 -0.000002437 0.000001407 -0.000003584 7 5 0.000000000 0.000000000 0.000016810 8 7 0.000000000 0.000000000 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016810 RMS 0.000003885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010834 RMS 0.000003127 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= -1.69D-07 DEPred=-1.60D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.15D-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 --- 0.08148 0.15674 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19194 0.23549 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.45180 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: 0.96519 0.05490 -0.02778 0.00770 Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.86D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15162 -0.00001 -0.00009 -0.00001 -0.00010 3.15152 A1 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A2 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A3 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A4 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A5 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A6 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A7 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A8 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A9 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A10 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A11 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A12 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 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 -1.04720 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 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000091 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-1.099993D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170719 -1.244697 2 1 0 1.013873 -0.585360 -1.244697 3 1 0 -1.013873 -0.585360 -1.244697 4 1 0 0.000000 -0.950671 1.093288 5 1 0 0.823306 0.475336 1.093288 6 1 0 -0.823306 0.475336 1.093288 7 5 0 0.000000 0.000000 -0.939808 8 7 0 0.000000 0.000000 0.727903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027745 0.000000 4 H 3.156972 2.574406 2.574406 0.000000 5 H 2.574406 2.574406 3.156972 1.646611 0.000000 6 H 2.574406 3.156972 2.574406 1.646611 1.646611 7 B 1.209769 1.209769 1.209769 2.244383 2.244383 8 N 2.293848 2.293848 2.293848 1.018470 1.018470 6 7 8 6 H 0.000000 7 B 2.244383 0.000000 8 N 1.018470 1.667711 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170719 -1.241478 2 1 0 -1.013873 0.585360 -1.241478 3 1 0 1.013873 0.585360 -1.241478 4 1 0 0.000000 0.950671 1.096507 5 1 0 -0.823306 -0.475336 1.096507 6 1 0 0.823306 -0.475336 1.096507 7 5 0 0.000000 0.000000 -0.936589 8 7 0 0.000000 0.000000 0.731122 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939471 17.5068205 17.5068205 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4427129460 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lx812\Desktop\3rdyearlab\Day3\new BH3NH3\LX_D4_BH3NH3_OPT_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246890876 A.U. after 6 cycles NFock= 6 Conv=0.28D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000606 -0.000000398 2 1 0.000000525 -0.000000303 -0.000000398 3 1 -0.000000525 -0.000000303 -0.000000398 4 1 0.000000000 -0.000000753 -0.000001766 5 1 0.000000652 0.000000377 -0.000001766 6 1 -0.000000652 0.000000377 -0.000001766 7 5 0.000000000 0.000000000 0.000002511 8 7 0.000000000 0.000000000 0.000003982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003982 RMS 0.000001204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001844 RMS 0.000000907 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= -1.23D-09 DEPred=-1.10D-09 R= 1.12D+00 Trust test= 1.12D+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 0.05873 0.06999 0.06999 Eigenvalues --- 0.08740 0.12726 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18646 0.23978 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.45227 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: 1.56561 -0.53347 -0.04663 0.01904 -0.00456 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.82D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15152 0.00000 -0.00002 0.00000 -0.00001 3.15150 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A8 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A9 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A10 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A11 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A12 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 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 -1.04720 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 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-8.540129D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.874 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.874 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5972 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5972 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8749 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8749 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0239 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8749 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0239 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0239 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170719 -1.244697 2 1 0 1.013873 -0.585360 -1.244697 3 1 0 -1.013873 -0.585360 -1.244697 4 1 0 0.000000 -0.950671 1.093288 5 1 0 0.823306 0.475336 1.093288 6 1 0 -0.823306 0.475336 1.093288 7 5 0 0.000000 0.000000 -0.939808 8 7 0 0.000000 0.000000 0.727903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027745 0.000000 4 H 3.156972 2.574406 2.574406 0.000000 5 H 2.574406 2.574406 3.156972 1.646611 0.000000 6 H 2.574406 3.156972 2.574406 1.646611 1.646611 7 B 1.209769 1.209769 1.209769 2.244383 2.244383 8 N 2.293848 2.293848 2.293848 1.018470 1.018470 6 7 8 6 H 0.000000 7 B 2.244383 0.000000 8 N 1.018470 1.667711 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170719 -1.241478 2 1 0 -1.013873 0.585360 -1.241478 3 1 0 1.013873 0.585360 -1.241478 4 1 0 0.000000 0.950671 1.096507 5 1 0 -0.823306 -0.475336 1.096507 6 1 0 0.823306 -0.475336 1.096507 7 5 0 0.000000 0.000000 -0.936589 8 7 0 0.000000 0.000000 0.731122 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939471 17.5068205 17.5068205 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. 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 0.10584 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 2.27049 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 -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766687 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021358 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021358 0.418943 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021358 -0.021358 0.418943 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027570 -0.027570 -0.027570 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027570 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338531 7 B 3.582081 0.182972 8 N 0.182972 6.475573 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035464 8 N -0.591428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1084 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1783 ZZ= -0.3566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3854 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6761 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044271294597D+01 E-N=-2.729731604055D+02 KE= 8.236808842666D+01 Symmetry A' KE= 7.822526421436D+01 Symmetry A" KE= 4.142824212306D+00 1|1| IMPERIAL COLLEGE-CHWS-LAP75|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|LX812|1 4-Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conve r=9 integral=grid=ultrafine||BH3NH3 OPT 631gdp||0,1|H,0.0000000041,1.1 707193617,-1.2446974204|H,1.0138727068,-0.585359686,-1.2446974204|H,-1 .0138727109,-0.5853596789,-1.2446974204|H,-0.0000000033,-0.9506714805, 1.0932875445|H,0.8233056534,0.4753357357,1.0932875445|H,-0.8233056501, 0.4753357414,1.0932875445|B,0.,-0.0000000011,-0.9398079698|N,0.,-0.000 0000011,0.7279031097||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.22468 91|RMSD=2.802e-010|RMSF=1.204e-006|Dipole=0.,0.,2.189303|Quadrupole=0. 1325488,0.1325488,-0.2650977,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 3 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 14 17:47:25 2014.